Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3233.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= 3235. 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 11-Feb-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76814636 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00905 -24.80064 -24.78443 -19.22461 -14.49584 Alpha occ. eigenvalues -- -14.43420 -14.42855 -14.41398 -14.39533 -10.35968 Alpha occ. eigenvalues -- -10.35465 -10.35304 -10.34961 -10.32609 -10.32270 Alpha occ. eigenvalues -- -10.31432 -10.31341 -10.31173 -10.30956 -10.30284 Alpha occ. eigenvalues -- -10.30143 -10.29768 -10.29455 -10.29329 -10.29204 Alpha occ. eigenvalues -- -10.28794 -10.28713 -10.28458 -10.28317 -10.27909 Alpha occ. eigenvalues -- -10.26196 -8.07156 -6.03643 -6.03253 -6.02961 Alpha occ. eigenvalues -- -1.31622 -1.30562 -1.16563 -1.12328 -1.07680 Alpha occ. eigenvalues -- -0.99626 -0.98785 -0.96910 -0.96824 -0.92794 Alpha occ. eigenvalues -- -0.91402 -0.90462 -0.88750 -0.86446 -0.85339 Alpha occ. eigenvalues -- -0.84193 -0.82435 -0.81848 -0.75705 -0.74317 Alpha occ. eigenvalues -- -0.72886 -0.71415 -0.70917 -0.69922 -0.68393 Alpha occ. eigenvalues -- -0.67289 -0.66893 -0.64039 -0.63922 -0.62105 Alpha occ. eigenvalues -- -0.61346 -0.60997 -0.59885 -0.59146 -0.57656 Alpha occ. eigenvalues -- -0.56571 -0.55755 -0.55351 -0.54504 -0.53888 Alpha occ. eigenvalues -- -0.53451 -0.53353 -0.52270 -0.51665 -0.51476 Alpha occ. eigenvalues -- -0.50955 -0.50664 -0.50213 -0.49712 -0.49513 Alpha occ. eigenvalues -- -0.48413 -0.47973 -0.47571 -0.46904 -0.45490 Alpha occ. eigenvalues -- -0.45328 -0.44914 -0.44571 -0.44016 -0.43477 Alpha occ. eigenvalues -- -0.42983 -0.42869 -0.42041 -0.41503 -0.40859 Alpha occ. eigenvalues -- -0.40003 -0.39358 -0.36663 -0.36527 -0.35167 Alpha occ. eigenvalues -- -0.34875 -0.34637 -0.34173 -0.33140 -0.32534 Alpha occ. eigenvalues -- -0.31795 -0.30183 -0.28998 Alpha virt. eigenvalues -- -0.02449 0.00825 0.02130 0.02785 0.04185 Alpha virt. eigenvalues -- 0.05206 0.06229 0.08352 0.09007 0.11272 Alpha virt. eigenvalues -- 0.12244 0.13022 0.14265 0.14785 0.15521 Alpha virt. eigenvalues -- 0.16089 0.16896 0.17609 0.17949 0.18463 Alpha virt. eigenvalues -- 0.19515 0.19845 0.20132 0.20524 0.21027 Alpha virt. eigenvalues -- 0.21398 0.21826 0.22092 0.22452 0.22782 Alpha virt. eigenvalues -- 0.23562 0.23889 0.24788 0.25294 0.26030 Alpha virt. eigenvalues -- 0.27110 0.27576 0.28078 0.28634 0.29796 Alpha virt. eigenvalues -- 0.30190 0.30866 0.31604 0.32092 0.33083 Alpha virt. eigenvalues -- 0.33820 0.34777 0.35349 0.36167 0.37193 Alpha virt. eigenvalues -- 0.37711 0.38226 0.39091 0.39919 0.41070 Alpha virt. eigenvalues -- 0.41729 0.43438 0.44128 0.45220 0.45768 Alpha virt. eigenvalues -- 0.48669 0.48883 0.49494 0.51961 0.52679 Alpha virt. eigenvalues -- 0.53815 0.54398 0.54754 0.55554 0.56239 Alpha virt. eigenvalues -- 0.56882 0.57624 0.57984 0.58275 0.59044 Alpha virt. eigenvalues -- 0.59250 0.59747 0.60154 0.61044 0.61368 Alpha virt. eigenvalues -- 0.61843 0.62198 0.62704 0.63203 0.63405 Alpha virt. eigenvalues -- 0.63533 0.63949 0.64159 0.64815 0.65219 Alpha virt. eigenvalues -- 0.65313 0.65505 0.66057 0.67271 0.67589 Alpha virt. eigenvalues -- 0.68629 0.68980 0.70063 0.70338 0.70985 Alpha virt. eigenvalues -- 0.71713 0.71860 0.72198 0.73545 0.73765 Alpha virt. eigenvalues -- 0.75213 0.75665 0.75824 0.76872 0.77692 Alpha virt. eigenvalues -- 0.78124 0.78822 0.79368 0.80466 0.81832 Alpha virt. eigenvalues -- 0.81957 0.82564 0.83515 0.83625 0.84080 Alpha virt. eigenvalues -- 0.84437 0.84833 0.85214 0.85745 0.86760 Alpha virt. eigenvalues -- 0.87000 0.87196 0.87653 0.88072 0.88738 Alpha virt. eigenvalues -- 0.89070 0.89614 0.89902 0.90340 0.91102 Alpha virt. eigenvalues -- 0.91828 0.92473 0.92973 0.93257 0.93866 Alpha virt. eigenvalues -- 0.94149 0.94433 0.95333 0.96026 0.96947 Alpha virt. eigenvalues -- 0.97628 0.97835 0.99041 0.99562 0.99736 Alpha virt. eigenvalues -- 1.00786 1.01706 1.01865 1.03230 1.03862 Alpha virt. eigenvalues -- 1.05316 1.06050 1.07144 1.07353 1.07568 Alpha virt. eigenvalues -- 1.08639 1.10385 1.12357 1.13863 1.15349 Alpha virt. eigenvalues -- 1.16077 1.16627 1.16894 1.17595 1.18639 Alpha virt. eigenvalues -- 1.19477 1.20703 1.22110 1.23048 1.23526 Alpha virt. eigenvalues -- 1.24897 1.25776 1.26398 1.26666 1.28286 Alpha virt. eigenvalues -- 1.28785 1.29344 1.30463 1.32742 1.33364 Alpha virt. eigenvalues -- 1.33812 1.34947 1.35259 1.36612 1.38085 Alpha virt. eigenvalues -- 1.39439 1.40106 1.40662 1.41745 1.42288 Alpha virt. eigenvalues -- 1.42870 1.43398 1.43986 1.44489 1.44838 Alpha virt. eigenvalues -- 1.44974 1.45814 1.46677 1.47000 1.48925 Alpha virt. eigenvalues -- 1.49413 1.49693 1.50233 1.51849 1.52993 Alpha virt. eigenvalues -- 1.53439 1.54782 1.55898 1.56479 1.57180 Alpha virt. eigenvalues -- 1.57918 1.58701 1.59425 1.60051 1.60958 Alpha virt. eigenvalues -- 1.61860 1.63506 1.65647 1.66369 1.68766 Alpha virt. eigenvalues -- 1.70060 1.72518 1.73536 1.74238 1.75767 Alpha virt. eigenvalues -- 1.76410 1.79778 1.81691 1.82125 1.82554 Alpha virt. eigenvalues -- 1.83414 1.84232 1.84721 1.85725 1.86584 Alpha virt. eigenvalues -- 1.86925 1.87203 1.88626 1.88834 1.89810 Alpha virt. eigenvalues -- 1.89945 1.90981 1.91743 1.92889 1.93383 Alpha virt. eigenvalues -- 1.93664 1.94648 1.95524 1.96528 1.97566 Alpha virt. eigenvalues -- 1.98477 1.98718 1.99970 2.00353 2.00682 Alpha virt. eigenvalues -- 2.00888 2.01295 2.01833 2.02219 2.03149 Alpha virt. eigenvalues -- 2.03626 2.03956 2.04301 2.04886 2.05464 Alpha virt. eigenvalues -- 2.07171 2.07995 2.08799 2.09975 2.11805 Alpha virt. eigenvalues -- 2.12103 2.13238 2.13826 2.13970 2.14902 Alpha virt. eigenvalues -- 2.16168 2.16848 2.17178 2.18094 2.18268 Alpha virt. eigenvalues -- 2.18582 2.20376 2.21200 2.22075 2.23128 Alpha virt. eigenvalues -- 2.23675 2.25165 2.27836 2.28864 2.29624 Alpha virt. eigenvalues -- 2.29881 2.30842 2.31820 2.33540 2.33794 Alpha virt. eigenvalues -- 2.34525 2.35168 2.35754 2.36506 2.37202 Alpha virt. eigenvalues -- 2.37599 2.39088 2.39305 2.39649 2.40433 Alpha virt. eigenvalues -- 2.41650 2.41796 2.42986 2.43244 2.43969 Alpha virt. eigenvalues -- 2.46261 2.46401 2.47241 2.47309 2.48096 Alpha virt. eigenvalues -- 2.48172 2.50025 2.50899 2.51567 2.52738 Alpha virt. eigenvalues -- 2.54135 2.55321 2.55899 2.56224 2.56861 Alpha virt. eigenvalues -- 2.57584 2.58250 2.58777 2.59882 2.60689 Alpha virt. eigenvalues -- 2.62568 2.63933 2.64475 2.64838 2.65801 Alpha virt. eigenvalues -- 2.66075 2.67002 2.69013 2.69391 2.70464 Alpha virt. eigenvalues -- 2.71101 2.71883 2.72218 2.72798 2.73124 Alpha virt. eigenvalues -- 2.73552 2.75894 2.75993 2.77246 2.77455 Alpha virt. eigenvalues -- 2.78740 2.80246 2.81593 2.82480 2.82767 Alpha virt. eigenvalues -- 2.84659 2.84861 2.87098 2.88528 2.89412 Alpha virt. eigenvalues -- 2.90438 2.91247 2.91882 2.93283 2.95215 Alpha virt. eigenvalues -- 2.96566 2.98242 2.98660 3.00105 3.01606 Alpha virt. eigenvalues -- 3.03597 3.04154 3.08932 3.10693 3.12685 Alpha virt. eigenvalues -- 3.13122 3.13795 3.15327 3.15781 3.19782 Alpha virt. eigenvalues -- 3.20885 3.24601 3.25286 3.26525 3.28544 Alpha virt. eigenvalues -- 3.29840 3.31700 3.33480 3.35989 3.40060 Alpha virt. eigenvalues -- 3.42851 3.43753 3.45334 3.46714 3.52467 Alpha virt. eigenvalues -- 3.53661 3.55011 3.55730 3.56429 3.58284 Alpha virt. eigenvalues -- 3.59063 3.63925 3.65303 3.83866 3.86649 Alpha virt. eigenvalues -- 3.91065 4.01020 4.09988 4.11525 4.11843 Alpha virt. eigenvalues -- 4.15370 4.16571 4.18569 4.20408 4.20710 Alpha virt. eigenvalues -- 4.24480 4.28201 4.30289 4.32480 4.36480 Alpha virt. eigenvalues -- 4.39685 4.43728 4.45832 4.48316 4.49679 Alpha virt. eigenvalues -- 4.51138 4.53318 4.58553 4.69565 4.70226 Alpha virt. eigenvalues -- 4.73817 4.81459 4.92339 4.97380 5.36491 Alpha virt. eigenvalues -- 5.80168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334426 -0.000076 0.000000 -0.000375 -0.000008 -0.000003 2 F -0.000076 9.094492 0.000000 0.000020 -0.000010 -0.000001 3 F 0.000000 0.000000 9.073951 0.000000 -0.000000 -0.000000 4 O -0.000375 0.000020 0.000000 8.217468 -0.002687 0.002631 5 N -0.000008 -0.000010 -0.000000 -0.002687 6.668051 0.297974 6 N -0.000003 -0.000001 -0.000000 0.002631 0.297974 6.749955 7 N -0.000000 -0.000000 0.000000 -0.000061 -0.077482 -0.066959 8 N -0.085112 -0.000000 0.000000 -0.015902 -0.000002 -0.000052 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000351 -0.117588 0.489301 11 C 0.000000 -0.000001 -0.000001 0.000747 0.390389 -0.104351 12 C 0.001347 -0.007881 0.000000 -0.058151 0.257467 -0.051700 13 C 0.001212 0.002658 -0.000030 0.237559 -0.051253 -0.002512 14 C -0.054442 -0.008506 0.000000 -0.046191 0.003807 0.000006 15 C 0.000137 -0.000117 -0.000000 -0.006573 -0.000088 0.000000 16 C 0.319649 0.000299 -0.000000 -0.010206 0.000090 -0.000054 17 C 0.309453 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074025 0.000000 0.000000 0.000450 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004154 0.000000 0.000000 0.000080 -0.000000 -0.000004 21 C 0.000250 -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 0.000055 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000196 -0.063612 0.003559 -0.050338 -0.003639 -0.000028 27 C 0.000003 0.002783 -0.040434 -0.007483 0.000871 0.000020 28 C 0.000000 -0.000054 0.300955 0.000854 -0.000010 0.000001 29 C 0.000000 0.002790 -0.045465 -0.000004 0.000012 0.000000 30 C -0.000001 -0.044145 0.003293 -0.000064 -0.000002 0.000001 31 C -0.000029 0.287446 0.000115 0.003100 -0.001043 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005479 -0.049240 33 H -0.000000 -0.000094 -0.000000 0.000028 -0.045533 0.003475 34 H 0.000966 0.000001 0.000000 0.287459 -0.000769 0.003333 35 H -0.002157 0.017385 0.000000 0.003590 0.000012 -0.000002 36 H -0.029604 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000036 -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 0.000089 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001019 0.016401 -0.000035 0.000005 42 H -0.000000 -0.000018 -0.001162 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000022 -0.000017 0.000000 0.000000 0.000000 44 H 0.000107 0.015998 -0.000000 0.003365 -0.032245 0.003003 45 H -0.000787 0.000139 -0.000000 -0.002345 -0.033150 0.005380 46 H 0.000135 -0.000005 0.000000 0.012302 -0.000002 -0.000000 47 H 0.003007 -0.000002 0.000000 0.000185 0.000001 0.000000 48 H -0.000248 0.000047 -0.000000 0.000038 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085112 -0.000000 -0.000000 0.000000 0.001347 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007881 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000061 -0.015902 -0.000000 0.000351 0.000747 -0.058151 5 N -0.077482 -0.000002 0.000000 -0.117588 0.390389 0.257467 6 N -0.066959 -0.000052 -0.000000 0.489301 -0.104351 -0.051700 7 N 6.697776 0.000000 0.000000 0.465766 0.526383 0.005776 8 N 0.000000 6.917810 -0.000000 0.000000 -0.000003 -0.005906 9 N 0.000000 -0.000000 6.638803 -0.000000 -0.000000 0.000000 10 C 0.465766 0.000000 -0.000000 4.661442 -0.117344 0.007925 11 C 0.526383 -0.000003 -0.000000 -0.117344 4.669846 -0.037837 12 C 0.005776 -0.005906 0.000000 0.007925 -0.037837 5.021159 13 C 0.000020 -0.002574 -0.000000 0.000276 -0.003847 0.339954 14 C 0.000000 -0.058263 0.000000 0.000005 0.000119 -0.066026 15 C 0.000000 -0.005141 -0.000000 -0.000000 -0.000000 0.004864 16 C -0.000000 0.427921 0.000000 0.000001 -0.000009 -0.008083 17 C 0.000000 -0.101137 -0.000000 0.000000 0.000000 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-0.000030 35 H 0.000002 0.000919 0.000147 0.004937 -0.003135 -0.003432 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 0.000070 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000060 0.000003 0.000004 42 H -0.005512 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.562715 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.563411 -0.021837 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.021837 0.549691 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.561558 -0.027482 -0.025611 47 H -0.000000 -0.000000 -0.000003 -0.027482 0.584876 -0.027293 48 H -0.000000 -0.000006 -0.000004 -0.025611 -0.027293 0.571773 Mulliken charges: 1 1 S 0.272128 2 F -0.299501 3 F -0.293746 4 O -0.586201 5 N -0.258605 6 N -0.280160 7 N -0.478542 8 N -0.503783 9 N -0.472319 10 C 0.202541 11 C 0.272912 12 C -0.074834 13 C 0.272571 14 C -0.122519 15 C -0.307924 16 C 0.085485 17 C -0.344018 18 C 0.258235 19 C 0.226115 20 C 0.097835 21 C -0.131359 22 C -0.091665 23 C 0.087415 24 C -0.087838 25 C -0.120158 26 C -0.013026 27 C -0.158141 28 C 0.348686 29 C -0.145650 30 C -0.137112 31 C 0.299654 32 H 0.124862 33 H 0.144921 34 H 0.338176 35 H 0.127480 36 H 0.163145 37 H 0.114182 38 H 0.132350 39 H 0.133738 40 H 0.130089 41 H 0.148064 42 H 0.129084 43 H 0.129853 44 H 0.143772 45 H 0.150290 46 H 0.132867 47 H 0.116610 48 H 0.124042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.272128 2 F -0.299501 3 F -0.293746 4 O -0.248026 5 N -0.258605 6 N -0.280160 7 N -0.478542 8 N -0.503783 9 N -0.472319 10 C 0.327403 11 C 0.417834 12 C 0.219228 13 C 0.272571 14 C 0.004961 15 C 0.065595 16 C 0.085485 17 C -0.180873 18 C 0.258235 19 C 0.226115 20 C 0.097835 21 C -0.017178 22 C 0.040685 23 C 0.087415 24 C 0.045900 25 C 0.009931 26 C -0.013026 27 C -0.010078 28 C 0.348686 29 C -0.016566 30 C -0.007259 31 C 0.299654 Electronic spatial extent (au): = 99886.1062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4581 Y= 0.5228 Z= -2.8456 Tot= 9.8908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7701 YY= -193.4496 ZZ= -225.8814 XY= -77.3921 XZ= -72.6614 YZ= -7.9441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2636 YY= 12.5841 ZZ= -19.8477 XY= -77.3921 XZ= -72.6614 YZ= -7.9441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.5947 YYY= -5011.8821 ZZZ= -3788.7667 XYY= -819.0306 XXY= -1664.5521 XXZ= -1188.6510 XZZ= -837.7377 YZZ= -1556.4702 YYZ= -1200.5662 XYZ= -447.4896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4064.6802 YYYY= -91678.0934 ZZZZ= -57302.0325 XXXY= -2045.6718 XXXZ= -2633.9883 YYYX= -9818.6788 YYYZ= -26837.4175 ZZZX= -10758.1576 ZZZY= -23739.3198 XXYY= -15994.3735 XXZZ= -10581.2058 YYZZ= -21676.9923 XXYZ= -8367.8790 YYXZ= -4064.7096 ZZXY= -4477.8420 N-N= 3.121864083636D+03 E-N=-1.044416683349D+04 KE= 1.781629855653D+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 0.000500155 -0.000289083 0.000276656 2 9 0.000564166 -0.000166461 -0.000259710 3 9 0.001553373 -0.000465715 -0.000857878 4 8 0.001786971 0.000087660 0.000474592 5 7 0.000781468 0.001213400 -0.001163446 6 7 0.000419781 0.000757850 -0.000646748 7 7 0.001506445 0.000064881 0.000713733 8 7 0.001022269 0.000142032 -0.000358106 9 7 0.000482766 -0.000247852 0.000410525 10 6 0.001457753 0.000053464 0.000964329 11 6 -0.002937114 -0.001524424 -0.000151038 12 6 -0.001508650 -0.000566760 -0.000110369 13 6 -0.001183075 0.000356756 -0.000507348 14 6 -0.000028244 0.000217666 0.000065780 15 6 0.000107633 0.000108307 -0.000098396 16 6 -0.000875696 0.000235179 0.000090156 17 6 -0.000024109 -0.000052874 0.000018924 18 6 -0.000322039 0.000162034 -0.000059481 19 6 -0.000735558 0.000408321 -0.000691021 20 6 -0.000116548 -0.000029793 -0.000088785 21 6 -0.000447145 0.000292922 0.000445389 22 6 -0.000039440 -0.000067298 0.000819669 23 6 -0.000263319 0.000144664 -0.000212120 24 6 0.000902611 -0.000334616 -0.000336567 25 6 0.000218706 -0.000019024 -0.000197788 26 6 -0.000101159 0.000132134 0.000226536 27 6 0.000299369 0.000088844 -0.000204489 28 6 -0.001903363 0.000528629 0.001177539 29 6 0.000280583 -0.000071712 -0.000203395 30 6 -0.000115437 0.000020615 0.000046449 31 6 -0.000336115 0.000110231 0.000154774 32 1 0.000179012 0.000005038 0.000117427 33 1 -0.000127668 -0.000079193 0.000191760 34 1 -0.000873818 -0.000842181 0.000336623 35 1 0.000203792 -0.000186338 0.000087630 36 1 -0.000202409 0.000088572 0.000032189 37 1 0.000123476 -0.000180266 0.000077750 38 1 -0.000272119 0.000115222 -0.000079905 39 1 -0.000081589 0.000026290 -0.000236625 40 1 0.000195609 -0.000161754 0.000057147 41 1 -0.000027072 -0.000090254 -0.000271483 42 1 -0.000197292 0.000085680 -0.000023673 43 1 0.000123216 -0.000004349 -0.000126671 44 1 0.000283476 -0.000112914 0.000267336 45 1 -0.000248250 0.000113462 -0.000192497 46 1 -0.000035610 -0.000221684 0.000028377 47 1 0.000115724 0.000175778 0.000024958 48 1 -0.000105518 -0.000021084 -0.000028706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937114 RMS 0.000578655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513563 RMS 0.000368801 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=-2.21533867D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03132054 RMS(Int)= 0.00019920 Iteration 2 RMS(Cart)= 0.00033940 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00024 0.00000 -0.00079 -0.00079 3.28389 R2 3.25005 -0.00035 0.00000 -0.00111 -0.00111 3.24894 R3 2.56806 -0.00064 0.00000 -0.00120 -0.00120 2.56686 R4 2.53473 0.00183 0.00000 0.00321 0.00321 2.53794 R5 2.65062 0.00131 0.00000 0.00290 0.00290 2.65351 R6 1.84008 0.00073 0.00000 0.00139 0.00139 1.84147 R7 2.55446 0.00095 0.00000 0.00156 0.00156 2.55601 R8 2.54578 -0.00165 0.00000 -0.00308 -0.00309 2.54269 R9 2.72961 0.00135 0.00000 0.00347 0.00347 2.73307 R10 2.48877 0.00016 0.00000 0.00029 0.00029 2.48906 R11 2.56688 0.00009 0.00000 0.00035 0.00035 2.56723 R12 2.48499 0.00251 0.00000 0.00405 0.00405 2.48904 R13 2.45441 0.00036 0.00000 0.00057 0.00057 2.45498 R14 2.61004 0.00029 0.00000 0.00065 0.00065 2.61068 R15 2.18581 0.00068 0.00000 0.00052 0.00052 2.18634 R16 2.04193 0.00021 0.00000 0.00060 0.00060 2.04252 R17 2.04214 -0.00010 0.00000 -0.00028 -0.00028 2.04186 R18 2.93377 -0.00007 0.00000 -0.00024 -0.00024 2.93354 R19 2.06095 -0.00035 0.00000 -0.00101 -0.00101 2.05994 R20 2.05937 -0.00018 0.00000 -0.00051 -0.00051 2.05886 R21 2.95536 -0.00044 0.00000 -0.00164 -0.00164 2.95372 R22 2.88256 0.00038 0.00000 0.00129 0.00129 2.88384 R23 2.90065 0.00001 0.00000 0.00003 0.00003 2.90068 R24 2.84695 -0.00010 0.00000 -0.00033 -0.00033 2.84662 R25 2.06457 -0.00029 0.00000 -0.00083 -0.00083 2.06374 R26 2.06145 0.00010 0.00000 0.00027 0.00027 2.06172 R27 2.06412 -0.00019 0.00000 -0.00054 -0.00054 2.06357 R28 2.06228 0.00002 0.00000 0.00007 0.00007 2.06235 R29 2.57674 0.00006 0.00000 0.00011 0.00011 2.57685 R30 2.03909 0.00011 0.00000 0.00031 0.00031 2.03940 R31 2.78484 -0.00002 0.00000 -0.00005 -0.00005 2.78479 R32 2.71176 -0.00041 0.00000 -0.00101 -0.00101 2.71075 R33 2.64196 0.00054 0.00000 0.00118 0.00118 2.64314 R34 2.64039 0.00063 0.00000 0.00137 0.00137 2.64176 R35 2.61446 -0.00008 0.00000 -0.00017 -0.00017 2.61428 R36 2.04912 -0.00014 0.00000 -0.00041 -0.00041 2.04872 R37 2.64078 0.00049 0.00000 0.00107 0.00107 2.64185 R38 2.04817 -0.00004 0.00000 -0.00010 -0.00010 2.04807 R39 2.63924 0.00040 0.00000 0.00086 0.00086 2.64010 R40 2.61636 -0.00014 0.00000 -0.00029 -0.00029 2.61607 R41 2.04822 0.00001 0.00000 0.00002 0.00002 2.04824 R42 2.04636 -0.00003 0.00000 -0.00008 -0.00008 2.04628 R43 2.63086 0.00031 0.00000 0.00067 0.00067 2.63152 R44 2.63138 0.00004 0.00000 0.00010 0.00010 2.63148 R45 2.61581 -0.00012 0.00000 -0.00025 -0.00025 2.61556 R46 2.04351 -0.00008 0.00000 -0.00022 -0.00022 2.04330 R47 2.61453 -0.00010 0.00000 -0.00022 -0.00022 2.61431 R48 2.62480 -0.00011 0.00000 -0.00025 -0.00025 2.62455 R49 2.04683 0.00003 0.00000 0.00008 0.00008 2.04691 R50 2.61140 0.00012 0.00000 0.00025 0.00025 2.61164 R51 2.04747 -0.00005 0.00000 -0.00013 -0.00013 2.04734 A1 1.56052 0.00019 0.00000 0.00053 0.00053 1.56106 A2 1.87404 -0.00080 0.00000 -0.00496 -0.00496 1.86907 A3 1.90944 -0.00025 0.00000 -0.00146 -0.00146 1.90798 A4 2.10201 0.00092 0.00000 0.00394 0.00394 2.10595 A5 2.27093 -0.00068 0.00000 -0.00245 -0.00245 2.26848 A6 1.78823 0.00120 0.00000 0.00449 0.00449 1.79272 A7 1.78706 0.00048 0.00000 0.00290 0.00290 1.78996 A8 1.96226 -0.00045 0.00000 -0.00156 -0.00156 1.96070 A9 2.01023 -0.00126 0.00000 -0.00517 -0.00517 2.00506 A10 2.12337 0.00062 0.00000 0.00253 0.00253 2.12590 A11 2.14956 0.00064 0.00000 0.00264 0.00264 2.15220 A12 1.92981 -0.00018 0.00000 -0.00076 -0.00076 1.92904 A13 2.14564 -0.00010 0.00000 -0.00083 -0.00083 2.14481 A14 2.20772 0.00028 0.00000 0.00158 0.00159 2.20931 A15 1.96745 -0.00042 0.00000 -0.00171 -0.00171 1.96574 A16 1.90700 -0.00011 0.00000 -0.00243 -0.00243 1.90456 A17 1.84983 0.00037 0.00000 0.00383 0.00383 1.85366 A18 1.92221 0.00030 0.00000 0.00095 0.00094 1.92315 A19 1.91647 0.00004 0.00000 0.00103 0.00103 1.91750 A20 1.89859 -0.00018 0.00000 -0.00163 -0.00162 1.89697 A21 1.92119 0.00001 0.00000 -0.00166 -0.00167 1.91951 A22 1.92370 -0.00041 0.00000 -0.00418 -0.00419 1.91951 A23 1.86440 0.00034 0.00000 0.00464 0.00465 1.86905 A24 1.91516 -0.00003 0.00000 -0.00196 -0.00196 1.91319 A25 1.91163 -0.00021 0.00000 0.00007 0.00008 1.91171 A26 1.92723 0.00030 0.00000 0.00325 0.00325 1.93048 A27 1.94406 0.00025 0.00000 0.00051 0.00051 1.94457 A28 1.93430 -0.00071 0.00000 -0.00559 -0.00558 1.92872 A29 1.88282 0.00022 0.00000 0.00264 0.00264 1.88546 A30 1.90901 0.00029 0.00000 0.00052 0.00051 1.90952 A31 1.90382 -0.00022 0.00000 0.00027 0.00027 1.90408 A32 1.88862 0.00017 0.00000 0.00179 0.00180 1.89042 A33 1.91899 0.00024 0.00000 0.00189 0.00189 1.92087 A34 1.93020 -0.00022 0.00000 -0.00202 -0.00202 1.92818 A35 1.93257 0.00005 0.00000 0.00055 0.00054 1.93311 A36 1.89841 -0.00006 0.00000 -0.00082 -0.00082 1.89760 A37 1.89325 -0.00002 0.00000 0.00109 0.00109 1.89434 A38 1.88953 0.00001 0.00000 -0.00070 -0.00070 1.88883 A39 1.98287 0.00012 0.00000 0.00059 0.00058 1.98345 A40 2.13324 0.00062 0.00000 0.00249 0.00248 2.13572 A41 2.16676 -0.00074 0.00000 -0.00294 -0.00294 2.16382 A42 1.92869 -0.00013 0.00000 -0.00066 -0.00066 1.92802 A43 2.11296 -0.00013 0.00000 -0.00083 -0.00083 2.11213 A44 2.24124 0.00025 0.00000 0.00154 0.00154 2.24278 A45 1.99036 0.00026 0.00000 0.00111 0.00111 1.99147 A46 2.08556 -0.00008 0.00000 -0.00035 -0.00035 2.08521 A47 2.20715 -0.00018 0.00000 -0.00074 -0.00074 2.20641 A48 2.11470 -0.00022 0.00000 -0.00093 -0.00093 2.11377 A49 2.09345 -0.00005 0.00000 -0.00025 -0.00025 2.09320 A50 2.07503 0.00028 0.00000 0.00119 0.00119 2.07622 A51 2.10851 -0.00017 0.00000 -0.00068 -0.00068 2.10783 A52 2.09567 0.00025 0.00000 0.00135 0.00135 2.09702 A53 2.07882 -0.00007 0.00000 -0.00064 -0.00064 2.07818 A54 2.09188 -0.00031 0.00000 -0.00131 -0.00131 2.09057 A55 2.10216 -0.00015 0.00000 -0.00128 -0.00128 2.10089 A56 2.08910 0.00047 0.00000 0.00259 0.00259 2.09169 A57 2.09458 -0.00026 0.00000 -0.00109 -0.00109 2.09349 A58 2.09797 -0.00041 0.00000 -0.00167 -0.00167 2.09630 A59 2.09063 0.00067 0.00000 0.00275 0.00275 2.09339 A60 2.09347 -0.00046 0.00000 -0.00202 -0.00202 2.09145 A61 2.08903 0.00049 0.00000 0.00260 0.00260 2.09163 A62 2.10068 -0.00002 0.00000 -0.00058 -0.00058 2.10010 A63 2.10678 0.00000 0.00000 0.00008 0.00008 2.10686 A64 2.08043 0.00026 0.00000 0.00157 0.00157 2.08201 A65 2.09596 -0.00026 0.00000 -0.00166 -0.00166 2.09430 A66 2.10358 0.00049 0.00000 0.00192 0.00192 2.10551 A67 2.13583 -0.00016 0.00000 -0.00067 -0.00067 2.13516 A68 2.04359 -0.00033 0.00000 -0.00123 -0.00123 2.04236 A69 2.09236 0.00001 0.00000 0.00006 0.00006 2.09242 A70 2.08746 0.00022 0.00000 0.00136 0.00136 2.08882 A71 2.10334 -0.00022 0.00000 -0.00140 -0.00140 2.10194 A72 2.07182 -0.00031 0.00000 -0.00121 -0.00121 2.07061 A73 2.07422 0.00003 0.00000 0.00015 0.00015 2.07437 A74 2.13715 0.00028 0.00000 0.00106 0.00106 2.13821 A75 2.06415 -0.00019 0.00000 -0.00092 -0.00092 2.06323 A76 2.09424 0.00031 0.00000 0.00182 0.00182 2.09606 A77 2.12480 -0.00012 0.00000 -0.00090 -0.00090 2.12389 A78 2.07865 0.00002 0.00000 0.00010 0.00009 2.07874 A79 2.12529 -0.00018 0.00000 -0.00113 -0.00113 2.12416 A80 2.07925 0.00016 0.00000 0.00103 0.00103 2.08029 A81 2.07981 -0.00021 0.00000 -0.00087 -0.00087 2.07894 A82 2.05290 -0.00001 0.00000 -0.00007 -0.00007 2.05283 A83 2.15047 0.00022 0.00000 0.00094 0.00094 2.15141 A84 3.13959 0.00004 0.00000 0.00254 0.00254 3.14213 A85 3.14457 -0.00006 0.00000 -0.00388 -0.00388 3.14068 D1 -0.00123 -0.00002 0.00000 -0.00156 -0.00156 -0.00280 D2 3.11466 0.00004 0.00000 0.00392 0.00393 3.11859 D3 0.00742 0.00001 0.00000 0.00092 0.00092 0.00834 D4 -3.11022 -0.00003 0.00000 -0.00113 -0.00112 -3.11134 D5 1.17304 0.00046 0.00000 0.02973 0.02973 1.20277 D6 -0.94187 0.00076 0.00000 0.03597 0.03596 -0.90590 D7 -3.03606 0.00042 0.00000 0.03162 0.03162 -3.00444 D8 0.00367 0.00000 0.00000 -0.00014 -0.00014 0.00353 D9 3.10638 -0.00001 0.00000 0.00052 0.00052 3.10690 D10 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D47 -1.06524 0.00009 0.00000 -0.01145 -0.01145 -1.07670 D48 -0.02402 0.00000 0.00000 0.01533 0.01533 -0.00869 D49 3.13876 -0.00001 0.00000 0.01407 0.01407 -3.13035 D50 2.05626 0.00010 0.00000 0.01606 0.01606 2.07232 D51 -1.06414 0.00009 0.00000 0.01480 0.01480 -1.04933 D52 -2.11596 0.00012 0.00000 0.01574 0.01574 -2.10022 D53 1.04683 0.00010 0.00000 0.01449 0.01448 1.06131 D54 0.99416 -0.00018 0.00000 0.00210 0.00210 0.99626 D55 3.09096 -0.00024 0.00000 0.00101 0.00101 3.09197 D56 -1.09771 -0.00035 0.00000 -0.00083 -0.00083 -1.09854 D57 -1.15008 0.00035 0.00000 0.00847 0.00847 -1.14160 D58 0.94672 0.00028 0.00000 0.00739 0.00739 0.95411 D59 3.04123 0.00018 0.00000 0.00555 0.00555 3.04678 D60 3.07053 0.00010 0.00000 0.00585 0.00585 3.07638 D61 -1.11585 0.00004 0.00000 0.00476 0.00476 -1.11110 D62 0.97866 -0.00006 0.00000 0.00292 0.00292 0.98158 D63 2.37697 0.00005 0.00000 0.01519 0.01519 2.39216 D64 -0.79307 0.00013 0.00000 0.02132 0.02132 -0.77175 D65 -1.75618 0.00009 0.00000 0.01245 0.01245 -1.74373 D66 1.35696 0.00017 0.00000 0.01858 0.01859 1.37555 D67 0.31586 0.00009 0.00000 0.01411 0.01411 0.32997 D68 -2.85418 0.00017 0.00000 0.02024 0.02024 -2.83394 D69 -0.01204 -0.00001 0.00000 -0.00017 -0.00017 -0.01222 D70 -3.13743 -0.00003 0.00000 -0.00164 -0.00164 -3.13907 D71 3.10336 0.00004 0.00000 0.00202 0.00202 3.10538 D72 -0.02203 0.00001 0.00000 0.00055 0.00055 -0.02148 D73 2.84289 -0.00001 0.00000 0.00013 0.00014 2.84303 D74 -0.30290 0.00001 0.00000 0.00099 0.00099 -0.30191 D75 -0.31570 0.00002 0.00000 0.00169 0.00168 -0.31402 D76 2.82169 0.00004 0.00000 0.00254 0.00254 2.82423 D77 3.12498 0.00002 0.00000 0.00122 0.00122 3.12621 D78 -0.03731 0.00006 0.00000 0.00295 0.00296 -0.03436 D79 -0.01245 0.00001 0.00000 0.00038 0.00038 -0.01207 D80 3.10844 0.00005 0.00000 0.00211 0.00211 3.11055 D81 -3.12799 -0.00003 0.00000 -0.00142 -0.00142 -3.12940 D82 0.00774 -0.00005 0.00000 -0.00215 -0.00215 0.00559 D83 0.00950 -0.00001 0.00000 -0.00059 -0.00059 0.00891 D84 -3.13796 -0.00003 0.00000 -0.00132 -0.00132 -3.13928 D85 0.00644 0.00000 0.00000 0.00023 0.00023 0.00667 D86 3.13831 0.00002 0.00000 0.00072 0.00072 3.13903 D87 -3.11464 -0.00004 0.00000 -0.00151 -0.00151 -3.11615 D88 0.01723 -0.00002 0.00000 -0.00102 -0.00102 0.01621 D89 3.14143 -0.00001 0.00000 -0.00063 -0.00063 3.14080 D90 0.00265 -0.00001 0.00000 -0.00064 -0.00064 0.00201 D91 0.00949 -0.00002 0.00000 -0.00109 -0.00109 0.00839 D92 -3.12929 -0.00002 0.00000 -0.00111 -0.00111 -3.13039 D93 3.13886 0.00001 0.00000 0.00042 0.00042 3.13928 D94 -0.00076 0.00003 0.00000 0.00127 0.00127 0.00051 D95 -0.00556 0.00001 0.00000 0.00044 0.00044 -0.00512 D96 3.13800 0.00003 0.00000 0.00129 0.00129 3.13929 D97 -0.00059 0.00000 0.00000 0.00018 0.00018 -0.00041 D98 -3.13627 0.00002 0.00000 0.00091 0.00091 -3.13536 D99 3.13901 -0.00001 0.00000 -0.00067 -0.00067 3.13834 D100 0.00334 0.00000 0.00000 0.00006 0.00006 0.00339 D101 -3.12329 -0.00002 0.00000 -0.00112 -0.00112 -3.12441 D102 0.01154 0.00006 0.00000 0.00233 0.00233 0.01387 D103 -0.00180 -0.00000 0.00000 0.00008 0.00008 -0.00172 D104 3.13303 0.00008 0.00000 0.00353 0.00353 3.13656 D105 -0.01582 0.00005 0.00000 0.00215 0.00215 -0.01367 D106 3.12174 0.00003 0.00000 0.00114 0.00114 3.12288 D107 -3.13691 0.00002 0.00000 0.00090 0.00090 -3.13601 D108 0.00066 0.00000 0.00000 -0.00011 -0.00011 0.00054 D109 -3.13993 -0.00001 0.00000 -0.00064 -0.00064 -3.14057 D110 0.00179 0.00000 0.00000 -0.00003 -0.00003 0.00175 D111 0.00849 -0.00009 0.00000 -0.00413 -0.00412 0.00436 D112 -3.13298 -0.00008 0.00000 -0.00352 -0.00352 -3.13650 D113 3.14122 0.00002 0.00000 0.00062 0.00062 -3.14134 D114 -0.00179 0.00002 0.00000 0.00091 0.00091 -0.00088 D115 -0.00049 0.00000 0.00000 0.00002 0.00002 -0.00048 D116 3.13968 0.00001 0.00000 0.00031 0.00031 3.13999 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14119 -0.00001 0.00000 -0.00041 -0.00041 3.14158 D119 -3.14083 -0.00001 0.00000 -0.00035 -0.00035 -3.14118 D120 0.00184 -0.00002 0.00000 -0.00071 -0.00071 0.00114 D121 3.13822 -0.00002 0.00000 -0.00090 -0.00090 3.13732 D122 0.00060 0.00000 0.00000 0.00010 0.00010 0.00070 D123 -0.00442 -0.00001 0.00000 -0.00055 -0.00055 -0.00497 D124 3.14114 0.00001 0.00000 0.00045 0.00045 3.14159 Item Value Threshold Converged? Maximum Force 0.002514 0.000002 NO RMS Force 0.000369 0.000001 NO Maximum Displacement 0.125365 0.000006 NO RMS Displacement 0.031326 0.000004 NO Predicted change in Energy=-1.127561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985378 7.901058 6.657646 2 9 0 -1.995245 10.837531 2.831173 3 9 0 2.345633 9.393807 -0.068496 4 8 0 1.068825 8.407194 4.450460 5 7 0 1.120445 11.170415 5.103612 6 7 0 2.107898 10.888961 5.984069 7 7 0 2.743956 12.545430 4.592035 8 7 0 -0.491387 7.383482 6.483272 9 7 0 3.783122 4.296385 11.996081 10 6 0 3.054764 11.736880 5.638561 11 6 0 1.523720 12.157589 4.283050 12 6 0 -0.113345 10.415830 5.113056 13 6 0 -0.067082 9.183595 4.170040 14 6 0 -1.360256 8.326916 4.362136 15 6 0 -1.368736 7.107953 3.429287 16 6 0 -1.479671 7.864689 5.790853 17 6 0 -2.196363 7.216889 8.023383 18 6 0 -0.874011 7.015123 7.758612 19 6 0 2.997665 4.758507 11.283300 20 6 0 0.125439 6.444725 8.679149 21 6 0 -0.110072 6.388166 10.056707 22 6 0 0.825413 5.834715 10.912517 23 6 0 2.024723 5.332270 10.399064 24 6 0 2.275090 5.392866 9.025935 25 6 0 1.330933 5.945306 8.177499 26 6 0 0.056429 9.652738 2.723138 27 6 0 1.162700 9.299591 1.954616 28 6 0 1.268757 9.750578 0.650359 29 6 0 0.309123 10.554221 0.061163 30 6 0 -0.798869 10.915399 0.816690 31 6 0 -0.901843 10.461923 2.118128 32 1 0 3.999923 11.779273 6.161179 33 1 0 0.901466 12.556301 3.494814 34 1 0 0.931229 8.004604 5.327139 35 1 0 -2.221202 8.958399 4.132682 36 1 0 -2.744111 6.985704 8.924056 37 1 0 -1.025738 6.795925 10.469786 38 1 0 0.637283 5.796360 11.979165 39 1 0 3.206381 5.004774 8.629859 40 1 0 1.519768 5.988364 7.112118 41 1 0 1.935425 8.676392 2.383166 42 1 0 0.432545 10.886108 -0.962502 43 1 0 -1.584160 11.542506 0.411934 44 1 0 -0.936286 11.073416 4.832693 45 1 0 -0.262265 10.089363 6.141772 46 1 0 -0.479055 6.499960 3.599956 47 1 0 -2.253179 6.493849 3.611200 48 1 0 -1.379760 7.420979 2.383852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923935 0.000000 3 F 8.711427 5.416239 0.000000 4 O 4.643749 4.232866 4.798396 0.000000 5 N 5.473710 3.870700 5.604295 2.839835 0.000000 6 N 5.943293 5.174861 6.239034 3.096901 1.352584 7 N 7.659126 5.336439 5.640208 4.466666 2.188187 8 N 2.553093 5.246893 7.417260 2.759451 4.340775 9 N 9.343722 12.655894 13.175890 9.011246 10.091990 10 C 7.227404 5.847465 6.209940 4.054916 2.085340 11 C 6.639934 4.029096 5.220152 3.781589 1.345535 12 C 4.118059 2.987703 5.825769 2.423051 1.446280 13 C 4.043456 2.871564 4.881656 1.404179 2.495843 14 C 2.844599 3.008363 5.873871 2.432011 3.845667 15 C 3.696599 3.828839 5.590720 2.944915 5.050048 16 C 1.737759 4.226501 7.162619 2.930153 4.261541 17 C 1.719265 6.333132 9.531380 4.984382 5.929305 18 C 2.540645 6.336215 8.791351 4.081218 5.319148 19 C 8.189573 11.546521 12.279023 7.982546 9.100828 20 C 3.985544 7.615305 9.494611 4.756372 6.008881 21 C 4.702111 8.692473 10.843620 6.074231 6.994086 22 C 6.074194 9.914253 11.643060 6.959532 7.893043 23 C 6.760030 10.185334 11.232492 6.764229 7.933692 24 C 6.290655 9.287369 9.935853 5.610367 7.077987 25 C 4.976491 7.973740 8.995454 4.474417 6.065876 26 C 5.272695 2.371661 3.619492 2.357958 3.016974 27 C 6.425024 3.620252 2.345461 2.652249 3.663051 28 C 7.589853 4.073221 1.343019 4.035520 4.676472 29 C 7.836236 3.614323 2.347498 4.944977 5.144339 30 C 6.927037 2.344253 3.603705 4.794127 4.703882 31 C 5.613053 1.358324 4.058115 3.680383 3.674878 32 H 8.005089 6.922272 6.872843 4.784225 3.127386 33 H 6.839762 3.433005 4.978369 4.261027 2.134681 34 H 4.137726 4.776984 5.748330 0.974463 3.179328 35 H 2.842073 2.296981 6.220567 3.350983 4.123388 36 H 2.456156 7.247110 10.609922 6.047494 6.858746 37 H 4.426502 8.696145 11.365321 6.573862 7.248316 38 H 6.772887 10.771693 12.688822 7.980230 8.739974 39 H 7.114490 9.731533 9.780893 5.797670 7.402748 40 H 4.915413 7.361809 7.990013 3.624708 5.572002 41 H 6.564040 4.507926 2.587199 2.257691 3.779573 42 H 8.869011 4.504275 2.585752 5.987489 6.111609 43 H 7.364269 2.553173 4.504552 5.760052 5.428184 44 H 4.194411 2.276646 6.133003 3.357873 2.076765 45 H 3.531310 3.810911 6.771436 2.731671 2.039200 46 H 4.194543 4.658796 5.459922 2.599391 5.160672 47 H 3.434703 4.420696 6.564982 3.924406 5.956417 48 H 4.590620 3.500250 4.876947 3.352470 5.263686 6 7 8 9 10 6 N 0.000000 7 N 2.255265 0.000000 8 N 4.392479 6.378866 0.000000 9 N 9.078145 11.133127 7.628410 0.000000 10 C 1.317155 1.358519 5.678098 9.813742 0.000000 11 C 2.200942 1.317144 5.629719 11.242521 2.087702 12 C 2.432373 3.601504 3.348962 10.000305 3.472498 13 C 3.305981 4.402494 2.961670 9.997790 4.292055 14 C 4.606825 5.890099 2.478754 10.048712 5.722719 15 C 5.736716 6.916095 3.189433 10.384435 6.773124 16 C 4.696190 6.417595 1.299119 8.884516 5.964742 17 C 6.014115 8.035811 2.303615 7.750220 7.327485 18 C 5.200712 7.328110 1.381514 6.858321 6.498067 19 C 8.152055 10.270033 6.488778 1.156959 8.975746 20 C 5.562808 7.796136 2.466498 5.384798 6.770009 21 C 6.462424 8.713210 3.729007 4.826352 7.625283 22 C 7.174941 9.416103 4.873484 3.505511 8.223148 23 C 7.097600 9.288088 5.086423 2.591425 8.046266 24 C 6.283945 8.428433 4.252185 3.506879 7.233858 25 C 5.463930 7.642894 2.873952 4.828430 6.554397 26 C 4.046040 4.368438 4.425859 11.338704 4.672617 27 C 4.433508 4.471222 5.188083 11.520838 4.805386 28 C 5.518019 5.052150 6.536369 12.837275 5.658390 29 C 6.199069 5.515626 7.206795 13.916588 6.328080 30 C 5.928896 5.427877 6.684246 13.776239 6.227019 31 C 4.917968 4.873712 5.357216 12.551363 5.447358 32 H 2.098519 2.150967 6.292741 9.491402 1.080857 33 H 3.229844 2.144477 6.134246 12.198430 3.147030 34 H 3.183650 4.944235 1.935529 8.146101 4.305377 35 H 5.088793 6.142523 3.316308 10.937062 6.150077 36 H 6.886286 8.932852 3.345209 7.698996 8.185054 37 H 6.833321 9.045184 4.064855 5.630489 8.025226 38 H 8.002404 10.225347 5.830753 3.485184 9.018716 39 H 6.544504 8.566175 4.892808 3.487964 7.368317 40 H 5.063027 7.130538 2.527161 5.642575 6.129683 41 H 4.229860 4.527945 4.936791 10.724112 4.606203 42 H 7.145744 6.240901 8.280193 14.918970 7.153592 43 H 6.716182 6.100138 7.439945 14.680137 6.991067 44 H 3.259869 3.971011 4.066690 10.932296 4.125299 45 H 2.506372 4.179870 2.736954 9.175875 3.737675 46 H 5.624913 6.922408 3.015672 9.670409 6.638457 47 H 6.630725 7.909174 3.484847 10.562765 7.731354 48 H 6.095262 6.938379 4.194742 11.349597 6.991790 11 12 13 14 15 11 C 0.000000 12 C 2.530339 0.000000 13 C 3.374620 1.552360 0.000000 14 C 4.795584 2.546022 1.563042 0.000000 15 C 5.881670 3.918308 2.559552 1.534975 0.000000 16 C 5.451864 2.972302 2.522292 1.506368 2.482327 17 C 7.227699 4.800229 4.821829 3.916117 4.669321 18 C 6.653841 4.375202 4.269807 3.673320 4.358489 19 C 10.291862 8.930599 8.920345 8.923426 9.288211 20 C 7.342867 5.342632 5.279256 4.938272 5.498498 21 C 8.324100 6.376659 6.516834 6.144091 6.784175 22 C 9.187829 7.449942 7.581065 7.341370 7.901529 23 C 9.178323 7.639097 7.616371 7.541253 7.952761 24 C 8.295842 6.800398 6.590532 6.601167 6.895031 25 C 7.334600 5.609130 5.338603 5.241331 5.584395 26 C 3.295535 2.514526 1.526065 2.539904 3.000945 27 C 3.704065 3.584693 2.536518 3.620436 3.658702 28 C 4.365221 4.718944 3.807110 4.766110 4.654275 29 C 4.676576 5.071415 4.347759 5.123093 5.102571 30 C 4.353517 4.379301 3.844426 4.425561 4.652640 31 C 3.666815 3.097329 2.557595 3.131129 3.631286 32 H 3.130825 4.458308 5.219454 6.624714 7.622792 33 H 1.080503 2.868826 3.573396 4.873944 5.902762 34 H 4.323015 2.636471 1.930162 2.507194 3.113786 35 H 4.927664 2.743775 2.166181 1.092084 2.155368 36 H 8.154859 5.762849 5.881997 4.952275 5.665606 37 H 8.574548 6.529221 6.804909 6.305492 7.055752 38 H 10.024031 8.309417 8.541190 8.271216 8.879459 39 H 8.537497 7.257273 6.933116 7.078436 7.238853 40 H 6.786971 5.125014 4.624221 4.617983 4.812502 41 H 3.987204 3.830849 2.731338 3.860048 3.804188 42 H 5.506645 6.118133 5.430576 6.173764 6.066867 43 H 5.002278 5.053042 4.689279 5.098455 5.368061 44 H 2.743933 1.090071 2.183128 2.818588 4.228647 45 H 3.304867 1.089502 2.178586 2.734759 4.179792 46 H 6.040405 4.213936 2.774277 2.166841 1.091015 47 H 6.840637 4.713428 3.510849 2.172867 1.091997 48 H 5.871340 4.245173 2.832032 2.175939 1.091348 16 17 18 19 20 16 C 0.000000 17 C 2.432588 0.000000 18 C 2.227254 1.363609 0.000000 19 C 7.737046 6.606711 5.701370 0.000000 20 C 3.596516 2.533186 1.473649 4.227838 0.000000 21 C 4.717355 3.028828 2.501584 3.717304 1.398689 22 C 5.972073 4.403252 3.772072 2.452424 2.418679 23 C 6.318982 5.197424 4.266924 1.434466 2.793375 24 C 5.538401 4.932145 3.762268 2.453614 2.418195 25 C 4.156874 3.752664 2.486313 3.719206 1.397958 26 C 3.868797 6.253082 5.760097 10.289836 6.765365 27 C 4.874195 7.242299 6.561506 10.536265 7.378721 28 C 6.126590 8.531596 7.912106 11.873050 8.757699 29 C 6.577439 8.989561 8.554282 12.913362 9.549418 30 C 5.874744 8.220000 7.962919 12.722850 9.091729 31 C 4.535242 6.861346 6.610315 11.477608 7.761455 32 H 6.744409 7.916888 7.000296 8.748246 7.057564 33 H 5.740455 7.655966 7.213663 11.218741 8.051764 34 H 2.459074 4.203815 3.185910 7.091061 3.783978 35 H 2.120283 4.262750 4.328812 9.798316 5.700495 36 H 3.491187 1.079206 2.203724 6.595031 2.930351 37 H 4.820864 2.744532 2.724249 4.582647 2.157529 38 H 6.859642 5.069089 4.645693 2.670724 3.401833 39 H 6.180465 5.869489 4.631433 2.673006 3.401190 40 H 3.776635 4.018621 2.683723 4.592982 2.146627 41 H 4.892246 7.142400 6.288733 9.782155 6.920678 42 H 7.641553 10.055867 9.630651 13.931511 10.619869 43 H 6.516902 8.776099 8.658821 13.608907 9.861893 44 H 3.392531 5.161502 5.003461 9.847049 6.111241 45 H 2.560156 3.941105 3.526947 8.092001 4.457801 46 H 2.768347 4.798942 4.209014 8.611273 5.115336 47 H 2.688569 4.471395 4.401688 9.457478 5.598602 48 H 3.437225 5.702000 5.413736 10.268923 6.545949 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.406132 1.398009 0.000000 24 C 2.782464 2.419914 1.397083 0.000000 25 C 2.409158 2.783542 2.406764 1.384365 0.000000 26 C 8.029096 9.068327 9.025545 7.924279 6.717102 27 C 8.702886 9.610574 9.369708 8.154966 7.071337 28 C 10.083966 10.992835 10.729873 9.494873 8.434559 29 C 10.837096 11.844500 11.708299 10.529565 9.389414 30 C 10.312527 11.418291 11.444034 10.360468 9.133421 31 C 8.957870 10.086414 10.171137 9.138164 7.880424 32 H 7.818647 8.245635 7.963978 7.208889 6.724896 33 H 9.062425 10.010386 10.055695 9.153957 8.112782 34 H 5.105486 5.993001 5.836225 4.723158 3.539070 35 H 6.793898 8.062595 8.393107 7.541458 6.169030 36 H 2.928841 4.245027 5.258448 5.266867 4.271506 37 H 1.084134 2.132299 3.384169 3.866361 3.395885 38 H 2.145837 1.083790 2.153389 3.400997 3.867299 39 H 3.866332 3.401226 2.152593 1.083880 2.146284 40 H 3.389222 3.866364 3.389610 2.141921 1.082843 41 H 8.264579 9.058537 8.685952 7.417769 6.434169 42 H 11.914230 12.910732 12.746189 11.547274 10.428721 43 H 11.034573 12.192094 12.301782 11.265562 10.006518 44 H 7.065729 8.216559 8.527182 7.756601 6.528822 45 H 5.389689 6.484219 6.781209 6.067426 4.884227 46 H 6.468252 7.457730 7.338956 6.184838 4.953544 47 H 6.793279 7.951190 8.107084 7.144000 5.830767 48 H 7.845477 8.950818 8.955268 7.847829 6.564435 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.403274 1.384096 0.000000 29 C 2.821815 2.426490 1.383435 0.000000 30 C 2.441392 2.784504 2.378981 1.388854 0.000000 31 C 1.392517 2.374887 2.715117 2.388736 1.382022 32 H 5.647426 5.647462 6.476419 7.234151 7.234517 33 H 3.120937 3.612009 4.012219 4.018600 3.571561 34 H 3.203505 3.620012 5.003461 5.883712 5.640046 35 H 2.767042 4.038709 4.993388 5.052371 4.104715 36 H 7.308042 8.318074 9.602172 10.030325 9.217151 37 H 8.327245 9.141429 10.507893 11.146572 10.497800 38 H 10.044056 10.632040 12.015674 12.836810 12.363978 39 H 8.149547 8.196399 9.484168 10.611928 10.584098 40 H 5.901876 6.139344 7.481415 8.486971 8.323711 41 H 2.144635 1.081266 2.144980 3.400411 3.865664 42 H 3.904691 3.399961 2.142429 1.083177 2.163968 43 H 3.406526 3.867269 3.377423 2.164316 1.083408 44 H 2.730207 3.979387 4.909586 4.958639 4.021459 45 H 3.461107 4.492943 5.710903 6.125061 5.415420 46 H 3.315955 3.638741 4.724561 5.438870 5.229240 47 H 4.012670 4.720666 5.637100 5.971162 5.429034 48 H 2.675538 3.190224 3.930225 4.250226 3.873552 31 32 33 34 35 31 C 0.000000 32 H 6.489143 0.000000 33 H 3.087654 4.160974 0.000000 34 H 4.438054 4.935649 4.906755 0.000000 35 H 2.838964 7.125624 4.806540 3.503466 0.000000 36 H 7.861216 8.723176 8.590603 5.242528 5.207901 37 H 9.121682 8.285839 9.249123 5.633599 6.801788 38 H 11.017098 8.997309 10.851305 7.015140 8.929542 39 H 9.437193 7.253822 9.418433 5.008318 8.081733 40 H 7.128595 6.371034 7.523628 2.756401 5.629654 41 H 3.362804 5.306920 4.166356 3.182246 4.518614 42 H 3.383903 8.016904 4.783000 6.936233 6.059647 43 H 2.131739 8.018220 4.087819 6.557680 4.574646 44 H 2.782800 5.160355 2.714075 3.626251 2.571832 45 H 4.091158 4.585021 3.800847 2.536588 3.025385 46 H 4.251083 7.381886 6.212580 2.689984 3.059868 47 H 4.449830 8.575511 6.835104 3.920113 2.519320 48 H 3.089717 7.886945 5.727980 3.787377 2.475902 36 37 38 39 40 36 H 0.000000 37 H 2.319073 0.000000 38 H 4.709783 2.458251 0.000000 39 H 6.278454 4.950190 4.294731 0.000000 40 H 4.739038 4.290186 4.950130 2.472984 0.000000 41 H 8.218256 8.814651 10.102621 7.356445 5.455387 42 H 11.092715 12.229202 13.908062 11.588686 9.506283 43 H 9.724513 11.135629 13.105488 11.542335 9.239876 44 H 6.059445 7.076846 9.021946 8.270948 6.089806 45 H 4.851121 5.491934 7.301659 6.638910 4.575523 46 H 5.806244 6.897900 8.482476 6.412327 4.073366 47 H 5.358113 6.974099 8.880546 7.563800 5.171757 48 H 6.695161 8.117780 9.938706 8.116854 5.728537 41 42 43 44 45 41 H 0.000000 42 H 4.281937 0.000000 43 H 4.948519 2.527258 0.000000 44 H 4.471312 5.957605 4.492537 0.000000 45 H 4.577493 7.182497 6.057232 1.770975 0.000000 46 H 3.470900 6.394163 6.067289 4.758697 4.403594 47 H 4.880161 6.886494 6.014302 4.919216 4.826516 48 H 3.544928 5.146810 4.573535 4.419704 4.742471 46 47 48 46 H 0.000000 47 H 1.774170 0.000000 48 H 1.771568 1.768845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308404 0.0727510 0.0655690 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7950665983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-3235.chk" B after Tr= 0.020975 -0.008949 0.011493 Rot= 1.000000 0.000349 0.000237 -0.000378 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1330 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2939 2774. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76819668 A.U. after 10 cycles NFock= 10 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 0.000441993 -0.000216987 -0.000267436 2 9 -0.000131234 -0.000332923 -0.000071604 3 9 0.000428311 -0.000160270 -0.000243821 4 8 0.001341331 0.001272852 -0.001706138 5 7 0.001524078 0.000295377 0.000556016 6 7 -0.000229384 -0.000669134 0.000726282 7 7 0.000449327 0.000759728 -0.000341047 8 7 -0.000562582 -0.000575497 0.000717584 9 7 -0.000075207 -0.000090266 0.000063267 10 6 -0.001367691 -0.000064817 -0.000878866 11 6 -0.000094880 -0.000227389 0.000311929 12 6 -0.000262027 -0.000084309 -0.000295970 13 6 -0.000099332 0.000167472 0.000133782 14 6 0.000352985 -0.000000139 -0.000302711 15 6 -0.000192552 -0.000005670 -0.000040868 16 6 -0.001315717 0.000652903 0.000052852 17 6 0.000268812 0.000010499 -0.000101511 18 6 0.000069520 -0.000136287 0.000439966 19 6 0.000234837 0.000136101 -0.000069271 20 6 0.000138010 -0.000068271 0.000006340 21 6 -0.000072147 0.000053974 -0.000159828 22 6 0.000214769 -0.000115128 0.000047726 23 6 -0.000284174 0.000022869 -0.000011176 24 6 0.000176736 -0.000115282 0.000146492 25 6 -0.000270005 0.000150342 0.000036523 26 6 -0.000028938 -0.000220053 0.000169762 27 6 -0.000086755 -0.000129600 0.000066596 28 6 -0.000641543 0.000241556 0.000476003 29 6 0.000254101 -0.000084875 -0.000171321 30 6 -0.000071036 0.000000453 0.000076069 31 6 -0.000130353 -0.000051942 0.000084109 32 1 -0.000115966 -0.000034286 -0.000043216 33 1 0.000170446 0.000117552 0.000028418 34 1 -0.000283807 -0.000686063 0.000742299 35 1 -0.000108020 0.000121653 -0.000112837 36 1 -0.000010398 0.000028591 -0.000057779 37 1 0.000012663 -0.000019302 -0.000011256 38 1 0.000006683 -0.000000051 -0.000042590 39 1 -0.000051182 0.000021808 0.000020410 40 1 0.000060685 -0.000061824 0.000015187 41 1 0.000066639 -0.000024001 0.000042704 42 1 -0.000058954 0.000021673 0.000029579 43 1 0.000018480 0.000002393 -0.000028344 44 1 0.000252205 0.000167533 0.000021621 45 1 0.000126109 -0.000022284 -0.000098759 46 1 -0.000008865 -0.000000044 -0.000004756 47 1 -0.000043412 -0.000064745 -0.000003734 48 1 -0.000012560 0.000016114 0.000053323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706138 RMS 0.000385069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476117 RMS 0.000320168 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= -5.03D-05 DEPred=-1.13D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.35D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00265 0.00303 0.00498 0.00694 Eigenvalues --- 0.01066 0.01114 0.01249 0.01305 0.01482 Eigenvalues --- 0.01626 0.01641 0.01689 0.01715 0.01811 Eigenvalues --- 0.02035 0.02120 0.02128 0.02177 0.02183 Eigenvalues --- 0.02206 0.02213 0.02213 0.02222 0.02237 Eigenvalues --- 0.02243 0.02245 0.02260 0.02268 0.02273 Eigenvalues --- 0.02275 0.02288 0.02298 0.02303 0.02384 Eigenvalues --- 0.02479 0.02539 0.02574 0.04163 0.04365 Eigenvalues --- 0.04662 0.05107 0.05380 0.05555 0.05606 Eigenvalues --- 0.05816 0.06525 0.07272 0.09552 0.12750 Eigenvalues --- 0.15427 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16432 Eigenvalues --- 0.17230 0.17673 0.18679 0.21985 0.22108 Eigenvalues --- 0.22374 0.22864 0.23420 0.23524 0.23658 Eigenvalues --- 0.23809 0.24454 0.24514 0.24726 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26164 0.27430 0.28965 0.29133 Eigenvalues --- 0.30581 0.31114 0.32778 0.33778 0.34543 Eigenvalues --- 0.34656 0.34686 0.34713 0.34815 0.34896 Eigenvalues --- 0.35342 0.35472 0.35533 0.35540 0.35578 Eigenvalues --- 0.35622 0.35648 0.35841 0.35908 0.36023 Eigenvalues --- 0.36147 0.38366 0.40306 0.42160 0.42784 Eigenvalues --- 0.43316 0.43529 0.44575 0.46063 0.46144 Eigenvalues --- 0.46938 0.47086 0.47181 0.47221 0.47424 Eigenvalues --- 0.48243 0.48419 0.48600 0.49994 0.51794 Eigenvalues --- 0.52366 0.53218 0.54129 0.56075 0.59430 Eigenvalues --- 0.62610 0.64929 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.85560621D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89759 0.10241 Iteration 1 RMS(Cart)= 0.04496758 RMS(Int)= 0.00033708 Iteration 2 RMS(Cart)= 0.00063579 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28389 -0.00047 0.00008 -0.00148 -0.00140 3.28249 R2 3.24894 0.00011 0.00011 -0.00068 -0.00057 3.24837 R3 2.56686 -0.00002 0.00012 -0.00091 -0.00079 2.56607 R4 2.53794 0.00052 -0.00033 0.00295 0.00262 2.54055 R5 2.65351 0.00034 -0.00030 0.00261 0.00232 2.65583 R6 1.84147 0.00099 -0.00014 0.00222 0.00208 1.84355 R7 2.55601 -0.00062 -0.00016 0.00043 0.00027 2.55628 R8 2.54269 0.00010 0.00032 -0.00215 -0.00183 2.54086 R9 2.73307 0.00038 -0.00036 0.00317 0.00282 2.73589 R10 2.48906 -0.00000 -0.00003 0.00020 0.00017 2.48923 R11 2.56723 -0.00000 -0.00004 0.00025 0.00021 2.56744 R12 2.48904 -0.00040 -0.00041 0.00260 0.00219 2.49123 R13 2.45498 0.00065 -0.00006 0.00107 0.00101 2.45599 R14 2.61068 0.00012 -0.00007 0.00064 0.00058 2.61126 R15 2.18634 0.00002 -0.00005 0.00040 0.00034 2.18668 R16 2.04252 -0.00012 -0.00006 0.00022 0.00016 2.04268 R17 2.04186 -0.00008 0.00003 -0.00034 -0.00031 2.04154 R18 2.93354 0.00016 0.00002 0.00020 0.00022 2.93376 R19 2.05994 -0.00010 0.00010 -0.00092 -0.00082 2.05912 R20 2.05886 -0.00010 0.00005 -0.00057 -0.00051 2.05835 R21 2.95372 0.00104 0.00017 0.00128 0.00144 2.95517 R22 2.88384 -0.00067 -0.00013 -0.00046 -0.00060 2.88325 R23 2.90068 0.00004 -0.00000 0.00011 0.00011 2.90079 R24 2.84662 0.00096 0.00003 0.00169 0.00172 2.84835 R25 2.06374 0.00018 0.00008 -0.00028 -0.00020 2.06354 R26 2.06172 -0.00001 -0.00003 0.00019 0.00016 2.06188 R27 2.06357 0.00007 0.00006 -0.00027 -0.00021 2.06336 R28 2.06235 -0.00005 -0.00001 -0.00004 -0.00004 2.06230 R29 2.57685 -0.00028 -0.00001 -0.00031 -0.00032 2.57653 R30 2.03940 -0.00005 -0.00003 0.00014 0.00011 2.03951 R31 2.78479 0.00012 0.00001 0.00018 0.00019 2.78498 R32 2.71075 0.00009 0.00010 -0.00061 -0.00051 2.71024 R33 2.64314 -0.00007 -0.00012 0.00077 0.00065 2.64379 R34 2.64176 -0.00010 -0.00014 0.00087 0.00073 2.64249 R35 2.61428 0.00014 0.00002 0.00006 0.00007 2.61436 R36 2.04872 -0.00002 0.00004 -0.00034 -0.00030 2.04842 R37 2.64185 -0.00017 -0.00011 0.00055 0.00044 2.64229 R38 2.04807 -0.00004 0.00001 -0.00015 -0.00014 2.04793 R39 2.64010 -0.00011 -0.00009 0.00048 0.00040 2.64050 R40 2.61607 0.00016 0.00003 0.00001 0.00004 2.61611 R41 2.04824 -0.00006 -0.00000 -0.00009 -0.00009 2.04814 R42 2.04628 -0.00001 0.00001 -0.00007 -0.00006 2.04621 R43 2.63152 -0.00024 -0.00007 0.00015 0.00008 2.63161 R44 2.63148 -0.00009 -0.00001 -0.00006 -0.00007 2.63141 R45 2.61556 -0.00015 0.00003 -0.00039 -0.00036 2.61520 R46 2.04330 0.00008 0.00002 -0.00002 0.00000 2.04330 R47 2.61431 -0.00005 0.00002 -0.00022 -0.00020 2.61411 R48 2.62455 0.00013 0.00003 0.00001 0.00004 2.62459 R49 2.04691 -0.00003 -0.00001 0.00001 -0.00000 2.04691 R50 2.61164 0.00002 -0.00003 0.00022 0.00019 2.61184 R51 2.04734 -0.00000 0.00001 -0.00010 -0.00008 2.04726 A1 1.56106 0.00036 -0.00005 0.00126 0.00121 1.56226 A2 1.86907 0.00001 0.00051 -0.00361 -0.00310 1.86597 A3 1.90798 0.00055 0.00015 0.00029 0.00044 1.90842 A4 2.10595 -0.00016 -0.00040 0.00255 0.00215 2.10810 A5 2.26848 -0.00038 0.00025 -0.00271 -0.00246 2.26602 A6 1.79272 -0.00099 -0.00046 0.00062 0.00016 1.79288 A7 1.78996 -0.00087 -0.00030 -0.00015 -0.00045 1.78951 A8 1.96070 0.00056 0.00016 0.00046 0.00062 1.96132 A9 2.00506 0.00112 0.00053 -0.00070 -0.00017 2.00489 A10 2.12590 -0.00060 -0.00026 0.00017 -0.00009 2.12581 A11 2.15220 -0.00053 -0.00027 0.00052 0.00025 2.15245 A12 1.92904 0.00019 0.00008 -0.00005 0.00003 1.92907 A13 2.14481 0.00010 0.00009 -0.00010 -0.00001 2.14480 A14 2.20931 -0.00029 -0.00016 0.00013 -0.00003 2.20927 A15 1.96574 0.00061 0.00017 0.00047 0.00064 1.96639 A16 1.90456 -0.00033 0.00025 -0.00238 -0.00213 1.90243 A17 1.85366 -0.00025 -0.00039 0.00099 0.00059 1.85425 A18 1.92315 0.00010 -0.00010 0.00237 0.00227 1.92542 A19 1.91750 -0.00028 -0.00011 -0.00079 -0.00090 1.91660 A20 1.89697 0.00013 0.00017 -0.00077 -0.00061 1.89636 A21 1.91951 -0.00042 0.00017 -0.00126 -0.00109 1.91842 A22 1.91951 0.00121 0.00043 0.00385 0.00428 1.92378 A23 1.86905 -0.00054 -0.00048 -0.00042 -0.00090 1.86815 A24 1.91319 -0.00019 0.00020 -0.00099 -0.00078 1.91241 A25 1.91171 0.00083 -0.00001 0.00134 0.00133 1.91304 A26 1.93048 -0.00089 -0.00033 -0.00250 -0.00284 1.92764 A27 1.94457 -0.00030 -0.00005 0.00160 0.00154 1.94610 A28 1.92872 0.00148 0.00057 0.00448 0.00505 1.93377 A29 1.88546 -0.00049 -0.00027 -0.00224 -0.00251 1.88295 A30 1.90952 -0.00055 -0.00005 0.00099 0.00092 1.91044 A31 1.90408 0.00028 -0.00003 -0.00215 -0.00218 1.90190 A32 1.89042 -0.00044 -0.00018 -0.00293 -0.00311 1.88731 A33 1.92087 0.00001 -0.00019 0.00144 0.00124 1.92212 A34 1.92818 0.00005 0.00021 -0.00128 -0.00107 1.92711 A35 1.93311 -0.00005 -0.00006 0.00016 0.00011 1.93322 A36 1.89760 -0.00002 0.00008 -0.00065 -0.00057 1.89703 A37 1.89434 0.00002 -0.00011 0.00085 0.00073 1.89507 A38 1.88883 -0.00000 0.00007 -0.00054 -0.00046 1.88837 A39 1.98345 -0.00063 -0.00006 -0.00109 -0.00116 1.98229 A40 2.13572 -0.00041 -0.00025 0.00064 0.00038 2.13610 A41 2.16382 0.00104 0.00030 0.00033 0.00062 2.16444 A42 1.92802 0.00011 0.00007 -0.00038 -0.00031 1.92772 A43 2.11213 -0.00010 0.00009 -0.00086 -0.00077 2.11136 A44 2.24278 -0.00001 -0.00016 0.00123 0.00108 2.24386 A45 1.99147 -0.00040 -0.00011 -0.00024 -0.00036 1.99111 A46 2.08521 0.00027 0.00004 0.00046 0.00050 2.08571 A47 2.20641 0.00012 0.00008 -0.00021 -0.00013 2.20628 A48 2.11377 -0.00009 0.00010 -0.00091 -0.00082 2.11295 A49 2.09320 0.00017 0.00003 0.00023 0.00026 2.09345 A50 2.07622 -0.00008 -0.00012 0.00068 0.00056 2.07678 A51 2.10783 0.00004 0.00007 -0.00039 -0.00032 2.10751 A52 2.09702 -0.00002 -0.00014 0.00093 0.00079 2.09781 A53 2.07818 -0.00002 0.00007 -0.00052 -0.00046 2.07773 A54 2.09057 0.00001 0.00013 -0.00094 -0.00081 2.08976 A55 2.10089 -0.00001 0.00013 -0.00095 -0.00082 2.10006 A56 2.09169 -0.00001 -0.00027 0.00190 0.00163 2.09333 A57 2.09349 0.00005 0.00011 -0.00068 -0.00057 2.09293 A58 2.09630 -0.00003 0.00017 -0.00131 -0.00114 2.09517 A59 2.09339 -0.00001 -0.00028 0.00198 0.00170 2.09509 A60 2.09145 0.00000 0.00021 -0.00149 -0.00128 2.09017 A61 2.09163 0.00000 -0.00027 0.00192 0.00166 2.09329 A62 2.10010 -0.00000 0.00006 -0.00043 -0.00037 2.09972 A63 2.10686 0.00004 -0.00001 0.00017 0.00016 2.10702 A64 2.08201 0.00007 -0.00016 0.00144 0.00128 2.08328 A65 2.09430 -0.00010 0.00017 -0.00161 -0.00144 2.09286 A66 2.10551 -0.00022 -0.00020 0.00092 0.00072 2.10622 A67 2.13516 0.00002 0.00007 -0.00040 -0.00034 2.13482 A68 2.04236 0.00020 0.00013 -0.00041 -0.00029 2.04207 A69 2.09242 -0.00010 -0.00001 -0.00032 -0.00033 2.09210 A70 2.08882 0.00005 -0.00014 0.00116 0.00102 2.08984 A71 2.10194 0.00006 0.00014 -0.00084 -0.00070 2.10124 A72 2.07061 -0.00011 0.00012 -0.00117 -0.00105 2.06956 A73 2.07437 -0.00000 -0.00001 0.00010 0.00009 2.07445 A74 2.13821 0.00011 -0.00011 0.00107 0.00096 2.13917 A75 2.06323 -0.00006 0.00009 -0.00080 -0.00070 2.06252 A76 2.09606 0.00010 -0.00019 0.00166 0.00148 2.09754 A77 2.12389 -0.00003 0.00009 -0.00086 -0.00077 2.12312 A78 2.07874 -0.00004 -0.00001 0.00003 0.00002 2.07877 A79 2.12416 -0.00002 0.00012 -0.00095 -0.00084 2.12332 A80 2.08029 0.00005 -0.00011 0.00092 0.00081 2.08110 A81 2.07894 -0.00004 0.00009 -0.00073 -0.00064 2.07829 A82 2.05283 0.00014 0.00001 0.00032 0.00032 2.05315 A83 2.15141 -0.00011 -0.00010 0.00043 0.00033 2.15174 A84 3.14213 -0.00017 -0.00026 -0.00467 -0.00493 3.13721 A85 3.14068 0.00019 0.00040 0.00433 0.00472 3.14541 D1 -0.00280 0.00011 0.00016 0.00390 0.00406 0.00126 D2 3.11859 -0.00009 -0.00040 -0.00260 -0.00301 3.11559 D3 0.00834 -0.00007 -0.00009 -0.00265 -0.00275 0.00559 D4 -3.11134 -0.00003 0.00012 -0.00264 -0.00253 -3.11387 D5 1.20277 0.00014 -0.00304 0.03145 0.02840 1.23117 D6 -0.90590 -0.00012 -0.00368 0.03102 0.02733 -0.87857 D7 -3.00444 0.00059 -0.00324 0.03211 0.02887 -2.97558 D8 0.00353 -0.00004 0.00001 -0.00146 -0.00145 0.00208 D9 3.10690 0.00003 -0.00005 0.00181 0.00177 3.10867 D10 -0.00446 -0.00000 -0.00011 0.00118 0.00108 -0.00339 D11 -3.13907 0.00006 -0.00027 0.00377 0.00350 -3.13557 D12 -3.10315 -0.00008 -0.00001 -0.00266 -0.00267 -3.10582 D13 0.04543 -0.00002 -0.00017 -0.00007 -0.00024 0.04518 D14 -1.58627 0.00017 -0.00029 0.00556 0.00527 -1.58100 D15 2.55537 -0.00014 -0.00046 0.00392 0.00346 2.55883 D16 0.51337 0.00001 -0.00057 0.00550 0.00492 0.51830 D17 1.50826 0.00027 -0.00038 0.00970 0.00932 1.51758 D18 -0.63330 -0.00004 -0.00055 0.00807 0.00752 -0.62578 D19 -2.67529 0.00011 -0.00066 0.00965 0.00898 -2.66631 D20 -0.00159 0.00006 0.00008 0.00134 0.00142 -0.00017 D21 3.13348 0.00001 -0.00000 0.00032 0.00032 3.13379 D22 -0.00098 -0.00006 -0.00014 -0.00066 -0.00080 -0.00178 D23 -3.13593 -0.00001 -0.00006 0.00037 0.00032 -3.13561 D24 0.00323 0.00004 0.00014 -0.00034 -0.00019 0.00303 D25 3.13751 -0.00002 0.00031 -0.00304 -0.00273 3.13479 D26 -0.00355 -0.00011 -0.00018 -0.00402 -0.00419 -0.00775 D27 -3.12457 0.00011 0.00040 0.00261 0.00301 -3.12156 D28 0.01034 0.00005 0.00010 0.00192 0.00203 0.01236 D29 3.13831 0.00005 -0.00003 0.00270 0.00267 3.14098 D30 0.91091 -0.00063 -0.00399 0.00642 0.00243 0.91334 D31 3.02337 0.00048 -0.00322 0.00976 0.00654 3.02991 D32 -1.13873 -0.00022 -0.00351 0.00688 0.00338 -1.13535 D33 3.04200 -0.00056 -0.00362 0.00539 0.00177 3.04377 D34 -1.12872 0.00055 -0.00285 0.00872 0.00588 -1.12284 D35 0.99237 -0.00015 -0.00313 0.00585 0.00272 0.99508 D36 -1.15159 -0.00052 -0.00354 0.00542 0.00188 -1.14971 D37 0.96088 0.00060 -0.00277 0.00875 0.00598 0.96686 D38 3.08197 -0.00010 -0.00306 0.00588 0.00282 3.08479 D39 -1.04647 0.00026 0.00146 0.02703 0.02849 -1.01798 D40 1.08031 0.00038 0.00176 0.03250 0.03426 1.11457 D41 -3.13765 0.00040 0.00170 0.03016 0.03186 -3.10579 D42 3.12425 0.00013 0.00084 0.02679 0.02763 -3.13131 D43 -1.03216 0.00026 0.00114 0.03225 0.03339 -0.99876 D44 1.03307 0.00028 0.00108 0.02991 0.03099 1.06406 D45 1.01448 -0.00021 0.00094 0.02736 0.02829 1.04277 D46 3.14126 -0.00008 0.00123 0.03282 0.03406 -3.10787 D47 -1.07670 -0.00006 0.00117 0.03049 0.03166 -1.04504 D48 -0.00869 0.00012 -0.00157 -0.02389 -0.02546 -0.03415 D49 -3.13035 -0.00002 -0.00144 -0.03081 -0.03225 3.12059 D50 2.07232 -0.00024 -0.00164 -0.02490 -0.02655 2.04577 D51 -1.04933 -0.00038 -0.00152 -0.03182 -0.03334 -1.08268 D52 -2.10022 -0.00051 -0.00161 -0.02686 -0.02847 -2.12869 D53 1.06131 -0.00065 -0.00148 -0.03378 -0.03526 1.02605 D54 0.99626 0.00062 -0.00021 0.00653 0.00631 1.00257 D55 3.09197 0.00063 -0.00010 0.00583 0.00572 3.09769 D56 -1.09854 0.00063 0.00008 0.00443 0.00452 -1.09403 D57 -1.14160 -0.00067 -0.00087 -0.00089 -0.00176 -1.14336 D58 0.95411 -0.00066 -0.00076 -0.00159 -0.00234 0.95176 D59 3.04678 -0.00066 -0.00057 -0.00298 -0.00355 3.04323 D60 3.07638 0.00002 -0.00060 0.00335 0.00275 3.07913 D61 -1.11110 0.00003 -0.00049 0.00265 0.00216 -1.10893 D62 0.98158 0.00002 -0.00030 0.00125 0.00096 0.98253 D63 2.39216 -0.00002 -0.00156 0.00792 0.00636 2.39852 D64 -0.77175 -0.00026 -0.00218 0.00072 -0.00147 -0.77322 D65 -1.74373 0.00021 -0.00128 0.01357 0.01230 -1.73143 D66 1.37555 -0.00002 -0.00190 0.00637 0.00446 1.38001 D67 0.32997 -0.00002 -0.00145 0.00983 0.00838 0.33835 D68 -2.83394 -0.00026 -0.00207 0.00262 0.00055 -2.83339 D69 -0.01222 0.00003 0.00002 0.00105 0.00107 -0.01115 D70 -3.13907 0.00003 0.00017 0.00020 0.00037 -3.13871 D71 3.10538 -0.00001 -0.00021 0.00100 0.00080 3.10618 D72 -0.02148 -0.00001 -0.00006 0.00015 0.00009 -0.02138 D73 2.84303 -0.00000 -0.00001 -0.00005 -0.00006 2.84296 D74 -0.30191 -0.00000 -0.00010 0.00059 0.00049 -0.30143 D75 -0.31402 -0.00001 -0.00017 0.00084 0.00066 -0.31335 D76 2.82423 -0.00001 -0.00026 0.00148 0.00122 2.82545 D77 3.12621 0.00001 -0.00013 0.00126 0.00113 3.12734 D78 -0.03436 0.00001 -0.00030 0.00244 0.00214 -0.03222 D79 -0.01207 0.00001 -0.00004 0.00062 0.00059 -0.01149 D80 3.11055 0.00001 -0.00022 0.00181 0.00159 3.11214 D81 -3.12940 -0.00001 0.00015 -0.00136 -0.00121 -3.13062 D82 0.00559 -0.00002 0.00022 -0.00208 -0.00186 0.00374 D83 0.00891 -0.00001 0.00006 -0.00074 -0.00068 0.00824 D84 -3.13928 -0.00002 0.00014 -0.00145 -0.00132 -3.14059 D85 0.00667 -0.00000 -0.00002 0.00011 0.00008 0.00676 D86 3.13903 -0.00001 -0.00007 0.00030 0.00023 3.13926 D87 -3.11615 0.00000 0.00015 -0.00108 -0.00092 -3.11707 D88 0.01621 -0.00000 0.00010 -0.00088 -0.00078 0.01543 D89 3.14080 -0.00002 0.00006 -0.00095 -0.00088 3.13992 D90 0.00201 -0.00001 0.00007 -0.00074 -0.00067 0.00134 D91 0.00839 -0.00001 0.00011 -0.00113 -0.00101 0.00738 D92 -3.13039 -0.00000 0.00011 -0.00092 -0.00081 -3.13120 D93 3.13928 0.00002 -0.00004 0.00084 0.00079 3.14007 D94 0.00051 0.00001 -0.00013 0.00129 0.00116 0.00167 D95 -0.00512 0.00001 -0.00004 0.00063 0.00059 -0.00454 D96 3.13929 0.00000 -0.00013 0.00109 0.00096 3.14025 D97 -0.00041 -0.00000 -0.00002 0.00011 0.00009 -0.00032 D98 -3.13536 0.00001 -0.00009 0.00082 0.00073 -3.13463 D99 3.13834 0.00001 0.00007 -0.00034 -0.00027 3.13807 D100 0.00339 0.00001 -0.00001 0.00037 0.00036 0.00376 D101 -3.12441 -0.00001 0.00011 -0.00220 -0.00209 -3.12650 D102 0.01387 -0.00008 -0.00024 -0.00165 -0.00189 0.01198 D103 -0.00172 0.00012 -0.00001 0.00436 0.00435 0.00263 D104 3.13656 0.00005 -0.00036 0.00491 0.00455 3.14111 D105 -0.01367 -0.00016 -0.00022 -0.00158 -0.00180 -0.01547 D106 3.12288 0.00004 -0.00012 0.00305 0.00293 3.12581 D107 -3.13601 -0.00029 -0.00009 -0.00828 -0.00837 3.13881 D108 0.00054 -0.00009 0.00001 -0.00365 -0.00364 -0.00310 D109 -3.14057 -0.00005 0.00007 -0.00205 -0.00198 3.14064 D110 0.00175 -0.00006 0.00000 -0.00221 -0.00221 -0.00046 D111 0.00436 0.00002 0.00042 -0.00261 -0.00219 0.00218 D112 -3.13650 0.00000 0.00036 -0.00277 -0.00242 -3.13892 D113 -3.14134 -0.00004 -0.00006 -0.00111 -0.00118 3.14067 D114 -0.00088 0.00001 -0.00009 0.00093 0.00083 -0.00004 D115 -0.00048 -0.00003 -0.00000 -0.00095 -0.00095 -0.00143 D116 3.13999 0.00003 -0.00003 0.00109 0.00106 3.14105 D117 -0.00073 0.00005 0.00000 0.00175 0.00175 0.00102 D118 3.14158 0.00009 0.00004 0.00265 0.00269 -3.13892 D119 -3.14118 -0.00000 0.00004 -0.00033 -0.00029 -3.14147 D120 0.00114 0.00004 0.00007 0.00057 0.00064 0.00178 D121 3.13732 0.00020 0.00009 0.00515 0.00524 -3.14062 D122 0.00070 0.00000 -0.00001 0.00059 0.00058 0.00128 D123 -0.00497 0.00016 0.00006 0.00427 0.00432 -0.00065 D124 3.14159 -0.00003 -0.00005 -0.00029 -0.00034 3.14125 Item Value Threshold Converged? Maximum Force 0.001476 0.000002 NO RMS Force 0.000320 0.000001 NO Maximum Displacement 0.209507 0.000006 NO RMS Displacement 0.044883 0.000004 NO Predicted change in Energy=-9.449218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980118 7.889564 6.633760 2 9 0 -2.031557 10.779258 2.854859 3 9 0 2.323287 9.504673 -0.102885 4 8 0 1.098088 8.385795 4.399727 5 7 0 1.160988 11.138847 5.102363 6 7 0 2.170059 10.840345 5.952384 7 7 0 2.766209 12.534486 4.588222 8 7 0 -0.484630 7.377500 6.483435 9 7 0 3.743537 4.328026 12.053614 10 6 0 3.105380 11.700735 5.605918 11 6 0 1.539511 12.148121 4.298656 12 6 0 -0.072477 10.381054 5.121290 13 6 0 -0.043819 9.167275 4.153762 14 6 0 -1.337491 8.310744 4.349358 15 6 0 -1.348094 7.087647 3.421859 16 6 0 -1.467341 7.856653 5.780733 17 6 0 -2.202106 7.214054 8.009704 18 6 0 -0.877330 7.013496 7.757292 19 6 0 2.968026 4.786385 11.327345 20 6 0 0.115135 6.449294 8.689293 21 6 0 -0.133674 6.398683 10.065091 22 6 0 0.795487 5.852360 10.932356 23 6 0 2.001147 5.351719 10.431541 24 6 0 2.265139 5.405442 9.060465 25 6 0 1.326879 5.950757 8.200920 26 6 0 0.054953 9.662377 2.713961 27 6 0 1.161924 9.349095 1.929253 28 6 0 1.242569 9.821961 0.631144 29 6 0 0.256046 10.607156 0.062077 30 6 0 -0.854714 10.925397 0.832728 31 6 0 -0.932122 10.451075 2.128604 32 1 0 4.062484 11.734196 6.107182 33 1 0 0.895825 12.565164 3.537818 34 1 0 0.961657 7.946900 5.260240 35 1 0 -2.196622 8.942295 4.113865 36 1 0 -2.758133 6.986636 8.906324 37 1 0 -1.054659 6.804355 10.467858 38 1 0 0.596532 5.818650 11.997120 39 1 0 3.200769 5.018023 8.674214 40 1 0 1.526124 5.987765 7.137243 41 1 0 1.955143 8.739606 2.339697 42 1 0 0.359170 10.956840 -0.957902 43 1 0 -1.661610 11.534260 0.443010 44 1 0 -0.900208 11.044326 4.871804 45 1 0 -0.200931 10.033719 6.145634 46 1 0 -0.462375 6.475254 3.597853 47 1 0 -2.236146 6.479092 3.604159 48 1 0 -1.355271 7.395952 2.375014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850793 0.000000 3 F 8.724510 5.416409 0.000000 4 O 4.676420 4.232016 4.798596 0.000000 5 N 5.481950 3.920831 5.578178 2.841997 0.000000 6 N 5.974589 5.220342 6.202723 3.095914 1.352725 7 N 7.666799 5.394806 5.602003 4.475467 2.188352 8 N 2.551915 5.208791 7.469195 2.804192 4.331645 9 N 9.341676 12.632783 13.288915 9.057918 10.068602 10 C 7.253604 5.899624 6.166424 4.058688 2.085653 11 C 6.634385 4.087892 5.193813 3.789482 1.344566 12 C 4.116972 3.022130 5.813754 2.423208 1.447772 13 C 4.050282 2.869972 4.882220 1.405405 2.497698 14 C 2.845015 2.967965 5.886359 2.437255 3.848061 15 C 3.690918 3.796920 5.634259 2.936872 5.052900 16 C 1.737018 4.173811 7.190396 2.961181 4.259236 17 C 1.718965 6.269944 9.567666 5.029532 5.930180 18 C 2.539988 6.288645 8.844902 4.130220 5.312429 19 C 8.187789 11.519261 12.382572 8.027721 9.075768 20 C 3.984995 7.576113 9.566277 4.807973 5.995980 21 C 4.700958 8.647476 10.911992 6.128801 6.983837 22 C 6.073164 9.874840 11.723912 7.013209 7.878411 23 C 6.758461 10.155146 11.328059 6.812041 7.911818 24 C 6.290667 9.265476 10.038629 5.653936 7.053911 25 C 4.976463 7.948200 9.087152 4.520047 6.045234 26 C 5.264917 2.370823 3.620059 2.357881 3.017903 27 C 6.435769 3.619452 2.345752 2.652408 3.643053 28 C 7.589245 4.072006 1.344404 4.035550 4.661828 29 C 7.813135 3.614191 2.348652 4.945573 5.148406 30 C 6.883719 2.344212 3.604653 4.794424 4.726351 31 C 5.572437 1.357906 4.058683 3.680372 3.700997 32 H 8.040940 6.973295 6.823526 4.786944 3.127744 33 H 6.816819 3.496492 4.965780 4.272110 2.133657 34 H 4.174618 4.771524 5.748374 0.975563 3.202059 35 H 2.841123 2.233109 6.206998 3.353584 4.132253 36 H 2.455424 7.178588 10.645525 6.094054 6.860793 37 H 4.425538 8.643607 11.421158 6.630044 7.244684 38 H 6.771022 10.728253 12.766306 8.035058 8.727015 39 H 7.114251 9.717713 9.896336 5.833900 7.374504 40 H 4.916966 7.345360 8.088483 3.664390 5.550469 41 H 6.596844 4.507699 2.585935 2.259082 3.744243 42 H 8.842644 4.503805 2.587972 5.988361 6.115786 43 H 7.303948 2.554194 4.505178 5.760588 5.461957 44 H 4.169297 2.327719 6.124457 3.359141 2.076203 45 H 3.543945 3.838779 6.759849 2.729706 2.040722 46 H 4.189993 4.640994 5.534686 2.593880 5.162165 47 H 3.423655 4.369752 6.609443 3.922443 5.958057 48 H 4.584834 3.483443 4.911056 3.331399 5.270602 6 7 8 9 10 6 N 0.000000 7 N 2.255315 0.000000 8 N 4.395531 6.383909 0.000000 9 N 9.061520 11.137021 7.629127 0.000000 10 C 1.317245 1.358632 5.687581 9.815135 0.000000 11 C 2.200610 1.318300 5.623987 11.231696 2.088309 12 C 2.435290 3.602717 3.323650 9.962842 3.474938 13 C 3.306881 4.407167 2.970688 10.008500 4.294721 14 C 4.612102 5.893845 2.480443 10.051589 5.728009 15 C 5.732686 6.925023 3.194186 10.394585 6.773782 16 C 4.707713 6.420837 1.299653 8.885578 5.976396 17 C 6.041390 8.043488 2.303462 7.748099 7.353768 18 C 5.214312 7.334828 1.381819 6.857299 6.516179 19 C 8.134949 10.270812 6.488311 1.157141 8.975624 20 C 5.567290 7.802342 2.467204 5.383655 6.784276 21 C 6.476875 8.720865 3.729546 4.824376 7.647709 22 C 7.181196 9.422451 4.874182 3.503115 8.240755 23 C 7.086353 9.290955 5.086297 2.591330 8.050837 24 C 6.261580 8.430617 4.253391 3.507909 7.229843 25 C 5.447471 7.646486 2.875225 4.828741 6.554339 26 C 4.043348 4.371816 4.440805 11.370579 4.671555 27 C 4.407464 4.448659 5.228661 11.592176 4.777562 28 C 5.496629 5.033661 6.573272 12.919403 5.634557 29 C 6.197865 5.522817 7.225864 13.978091 6.328411 30 C 5.947046 5.459303 6.682441 13.804981 6.250347 31 C 4.939266 4.905913 5.348988 12.564209 5.473097 32 H 2.098619 2.151286 6.308614 9.503322 1.080941 33 H 3.229365 2.145373 6.123249 12.185183 3.147444 34 H 3.211125 4.975336 1.977921 8.184439 4.336625 35 H 5.103984 6.144799 3.315775 10.936937 6.160068 36 H 6.918376 8.941085 3.345442 7.697100 8.215607 37 H 6.861307 9.055581 4.065595 5.627567 8.057228 38 H 8.014502 10.232386 5.830922 3.482642 9.041057 39 H 6.509236 8.566294 4.893752 3.491567 7.354059 40 H 5.036475 7.134065 2.530209 5.642904 6.121849 41 H 4.184591 4.484954 4.997839 10.817605 4.556263 42 H 7.144574 6.248384 8.300432 14.989819 7.153935 43 H 6.746585 6.147262 7.426350 14.695290 7.029049 44 H 3.261258 3.967822 4.026869 10.874348 4.124867 45 H 2.511889 4.181302 2.692600 9.111421 3.741915 46 H 5.614939 6.936777 3.023429 9.685049 6.638287 47 H 6.629429 7.915790 3.487861 10.572463 7.733336 48 H 6.090104 6.949059 4.199700 11.361572 6.990515 11 12 13 14 15 11 C 0.000000 12 C 2.529379 0.000000 13 C 3.378368 1.552479 0.000000 14 C 4.796371 2.546041 1.563806 0.000000 15 C 5.891980 3.919412 2.561575 1.535034 0.000000 16 C 5.445586 2.958566 2.528078 1.507281 2.483923 17 C 7.219182 4.786245 4.831311 3.917707 4.668365 18 C 6.645875 4.351636 4.280062 3.675407 4.361547 19 C 10.278048 8.891575 8.928813 8.924735 9.296311 20 C 7.333700 5.312681 5.289965 4.940663 5.504034 21 C 8.313083 6.348558 6.528169 6.146118 6.788374 22 C 9.175846 7.418283 7.592262 7.343644 7.907492 23 C 9.166050 7.602164 7.625671 7.542896 7.960307 24 C 8.286440 6.763008 6.599880 6.604109 6.905008 25 C 7.326677 5.574034 5.348298 5.244324 5.593516 26 C 3.300620 2.515546 1.525749 2.537782 3.016437 27 C 3.686623 3.574603 2.536793 3.630724 3.693536 28 C 4.353142 4.712043 3.806868 4.771331 4.687867 29 C 4.687265 5.074907 4.347995 5.117972 5.123314 30 C 4.386345 4.393173 3.844192 4.408647 4.655679 31 C 3.701089 3.114493 2.557047 3.110802 3.627422 32 H 3.131692 4.461040 5.221748 6.630965 7.620743 33 H 1.080338 2.866240 3.578822 4.873027 5.920457 34 H 4.348427 2.648367 1.929920 2.499634 3.074558 35 H 4.926476 2.756252 2.164895 1.091980 2.153738 36 H 8.145015 5.749896 5.891480 4.953527 5.663724 37 H 8.564147 6.507169 6.817111 6.307555 7.057794 38 H 10.010882 8.278897 8.552286 8.272801 8.884088 39 H 8.528985 7.217999 6.941047 7.081115 7.250015 40 H 6.782901 5.091226 4.634131 4.622642 4.824411 41 H 3.953258 3.813510 2.733054 3.881249 3.848560 42 H 5.517587 6.121636 5.430843 6.168265 6.088326 43 H 5.048763 5.073612 4.689301 5.075004 5.361362 44 H 2.738446 1.089638 2.184560 2.817204 4.237717 45 H 3.303205 1.089230 2.177834 2.736242 4.173040 46 H 6.056409 4.210482 2.780504 2.167859 1.091099 47 H 6.846590 4.712585 3.512077 2.172061 1.091883 48 H 5.887552 4.254225 2.832214 2.176050 1.091325 16 17 18 19 20 16 C 0.000000 17 C 2.433336 0.000000 18 C 2.228410 1.363440 0.000000 19 C 7.737179 6.605345 5.700182 0.000000 20 C 3.597861 2.533042 1.473749 4.226533 0.000000 21 C 4.718058 3.027847 2.501391 3.716629 1.399031 22 C 5.973006 4.402462 3.771947 2.451988 2.418790 23 C 6.319424 5.196241 4.265998 1.434198 2.792336 24 C 5.540441 4.932693 3.762873 2.452759 2.418660 25 C 4.159016 3.753161 2.486917 3.718018 1.398346 26 C 3.870802 6.255677 5.772426 10.317542 6.784697 27 C 4.896358 7.269593 6.601486 10.602097 7.429855 28 C 6.142012 8.550445 7.947542 11.947508 8.807936 29 C 6.575588 8.984455 8.568270 12.966976 9.577918 30 C 5.854507 8.191369 7.953179 12.745109 9.094048 31 C 4.511711 6.832167 6.595611 11.485500 7.755878 32 H 6.761721 7.955901 7.029198 8.758996 7.083717 33 H 5.725845 7.630814 7.195071 11.201792 8.034365 34 H 2.485778 4.255117 3.238578 7.129105 3.836382 35 H 2.118707 4.261973 4.328436 9.796912 5.700334 36 H 3.491761 1.079265 2.204182 6.594797 2.931127 37 H 4.821491 2.743540 2.724400 4.581803 2.158189 38 H 6.859773 5.067446 4.645005 2.671733 3.401643 39 H 6.182338 5.869854 4.631798 2.673375 3.401456 40 H 3.780700 4.020531 2.685736 4.591226 2.147734 41 H 4.932924 7.194374 6.352377 9.870751 6.996322 42 H 7.639143 10.049206 9.645387 13.993139 10.651098 43 H 6.484892 8.729901 8.634299 13.617492 9.849613 44 H 3.362893 5.119799 4.957232 9.787700 6.059576 45 H 2.544909 3.928100 3.489513 8.026639 4.406608 46 H 2.771856 4.799679 4.214596 8.623513 5.124153 47 H 2.688161 4.466560 4.402327 9.465531 5.602499 48 H 3.438565 5.700873 5.416975 10.278374 6.551975 21 22 23 24 25 21 C 0.000000 22 C 1.383458 0.000000 23 C 2.405801 1.398240 0.000000 24 C 2.783901 2.421485 1.397292 0.000000 25 C 2.410184 2.784386 2.406066 1.384384 0.000000 26 C 8.045272 9.088820 9.051546 7.955158 6.745416 27 C 8.750735 9.665263 9.432508 8.223361 7.135105 28 C 10.129770 11.048646 10.798438 9.571037 8.502637 29 C 10.859255 11.876954 11.755457 10.586089 9.437664 30 C 10.307646 11.421968 11.461197 10.387447 9.154051 31 C 8.946912 10.081611 10.175768 9.150497 7.888534 32 H 7.857511 8.279587 7.980301 7.211481 6.731674 33 H 9.038288 9.987542 10.038871 9.145287 8.104364 34 H 5.165590 6.048770 5.878593 4.753923 3.572894 35 H 6.792850 8.061776 8.392052 7.542248 6.169958 36 H 2.928518 4.244950 5.258326 5.268510 4.272934 37 H 1.083976 2.131922 3.383700 3.867658 3.396964 38 H 2.145314 1.083716 2.154532 3.402783 3.868074 39 H 3.867722 3.403044 2.153751 1.083830 2.146034 40 H 3.390587 3.867176 3.388599 2.141035 1.082810 41 H 8.338153 9.138643 8.772562 7.508760 6.521222 42 H 11.938428 12.946982 12.799722 11.611134 10.482431 43 H 11.013319 12.179807 12.304891 11.280173 10.014577 44 H 7.009979 8.158565 8.469611 7.704630 6.479767 45 H 5.346041 6.433453 6.718576 5.999891 4.819646 46 H 6.476039 7.467607 7.350548 6.198706 4.966362 47 H 6.794888 7.955254 8.114109 7.154409 5.839906 48 H 7.850104 8.957485 8.963931 7.859056 6.574473 26 27 28 29 30 26 C 0.000000 27 C 1.392586 0.000000 28 C 2.402920 1.383905 0.000000 29 C 2.822327 2.426866 1.383328 0.000000 30 C 2.441670 2.784587 2.378404 1.388873 0.000000 31 C 1.392481 2.374685 2.714305 2.388856 1.382124 32 H 5.645058 5.617566 6.449461 7.232045 7.256229 33 H 3.132408 3.605744 4.011751 4.040283 3.615347 34 H 3.201329 3.619631 5.002328 5.881815 5.636800 35 H 2.747334 4.027139 4.973047 5.020391 4.061929 36 H 7.308790 8.344314 9.618903 10.020686 9.182581 37 H 8.338013 9.181325 10.542492 11.156143 10.481350 38 H 10.062037 10.683897 12.067695 12.864329 12.362388 39 H 8.184790 8.271008 9.570963 10.680763 10.622284 40 H 5.935700 6.209214 7.557167 8.544579 8.354371 41 H 2.145297 1.081266 2.144389 3.400327 3.865738 42 H 3.905222 3.400724 2.143225 1.083177 2.163530 43 H 3.407015 3.867326 3.376629 2.163801 1.083363 44 H 2.734667 3.973009 4.906003 4.966036 4.041082 45 H 3.461178 4.483743 5.704220 6.127587 5.426739 46 H 3.347633 3.698856 4.786297 5.485477 5.253915 47 H 4.021802 4.752799 5.667014 5.983166 5.418377 48 H 2.690780 3.217101 3.959213 4.272920 3.884094 31 32 33 34 35 31 C 0.000000 32 H 6.513185 0.000000 33 H 3.129960 4.161714 0.000000 34 H 4.434460 4.967499 4.929446 0.000000 35 H 2.795826 7.137537 4.797942 3.504243 0.000000 36 H 7.827781 8.768998 8.561089 5.296497 5.206492 37 H 9.102568 8.336904 9.220454 5.700020 6.800596 38 H 11.008349 9.038687 10.824270 7.074484 8.927742 39 H 9.457476 7.241490 9.415660 5.024655 8.082606 40 H 7.144969 6.365188 7.524315 2.771276 5.632841 41 H 3.363032 5.253799 4.146389 3.185117 4.519503 42 H 3.383748 8.014626 4.804811 6.934552 6.026051 43 H 2.132292 8.055314 4.145006 6.554112 4.525450 44 H 2.806798 5.160464 2.705217 3.634759 2.583350 45 H 4.104310 4.590186 3.796287 2.547616 3.049931 46 H 4.264564 7.377503 6.239817 2.637639 3.059440 47 H 4.433327 8.576361 6.844992 3.888831 2.515697 48 H 3.094115 7.880451 5.756761 3.741153 2.474399 36 37 38 39 40 36 H 0.000000 37 H 2.318068 0.000000 38 H 4.708608 2.456967 0.000000 39 H 6.279955 4.951446 4.297065 0.000000 40 H 4.741545 4.291883 4.950874 2.471258 0.000000 41 H 8.270941 8.880941 10.180552 7.451702 5.547354 42 H 11.080752 12.238874 13.938792 11.667128 9.569998 43 H 9.670105 11.101260 13.086820 11.569649 9.259482 44 H 6.016152 7.022609 8.962034 8.221476 6.048811 45 H 4.842046 5.462533 7.255525 6.566771 4.509518 46 H 5.806194 6.903338 8.491178 6.427408 4.088893 47 H 5.351919 6.972236 8.882682 7.576293 5.184473 48 H 6.692801 8.120006 9.943960 8.129696 5.741450 41 42 43 44 45 41 H 0.000000 42 H 4.282220 0.000000 43 H 4.948577 2.525771 0.000000 44 H 4.458287 5.964827 4.520396 0.000000 45 H 4.561638 7.185130 6.074959 1.770017 0.000000 46 H 3.543253 6.443171 6.081508 4.763514 4.384314 47 H 4.927036 6.899151 5.989797 4.922704 4.820432 48 H 3.572883 5.169870 4.577343 4.444286 4.744248 46 47 48 46 H 0.000000 47 H 1.773786 0.000000 48 H 1.772085 1.768437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325386 0.0726375 0.0651474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2069311975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.021620 0.002661 -0.003042 Rot= 1.000000 -0.000002 0.000434 -0.000451 Ang= -0.07 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3146 1611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 1506. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76811817 A.U. after 11 cycles NFock= 11 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 -0.000109428 0.000335005 -0.000180769 2 9 0.000035294 0.000786677 0.000132580 3 9 -0.000464769 0.000104405 0.000246641 4 8 -0.000526438 -0.000415966 0.000655717 5 7 0.000686510 -0.000389685 0.000814921 6 7 -0.000311835 -0.001004565 0.000714404 7 7 -0.000424496 0.000429281 -0.000550280 8 7 -0.000043286 -0.000252930 -0.000639354 9 7 -0.000159014 0.000197976 -0.000332653 10 6 -0.001767198 0.000109420 -0.001000087 11 6 0.001245776 0.000586486 0.000309981 12 6 0.000958202 0.000166542 -0.000242097 13 6 -0.000540429 -0.000076399 0.000104732 14 6 -0.000039624 0.000035290 0.000393708 15 6 0.000086230 0.000017954 0.000153897 16 6 -0.000125971 -0.000492966 0.000132654 17 6 -0.000010854 -0.000017587 -0.000185299 18 6 0.000481249 -0.000124085 -0.000081357 19 6 0.000264125 -0.000377875 0.000672736 20 6 0.000215520 -0.000042949 0.000003146 21 6 0.000231374 -0.000143771 -0.000448554 22 6 0.000274641 -0.000072429 -0.000409711 23 6 0.000101387 0.000046031 -0.000038799 24 6 -0.000444615 0.000120617 0.000345372 25 6 -0.000428646 0.000139645 0.000153155 26 6 -0.000242809 -0.000715098 -0.000228509 27 6 -0.000003788 0.000079199 0.000238617 28 6 0.000427747 -0.000013890 -0.000227141 29 6 0.000139425 -0.000089550 -0.000061504 30 6 -0.000006814 -0.000035024 0.000102428 31 6 0.000030409 -0.000016322 -0.000066099 32 1 -0.000168221 -0.000033041 -0.000082791 33 1 0.000151273 0.000102998 -0.000184103 34 1 0.000290559 0.000824535 0.000133734 35 1 0.000195095 -0.000186126 0.000145057 36 1 0.000063215 -0.000004049 -0.000072249 37 1 -0.000070225 0.000085854 -0.000058734 38 1 0.000176264 -0.000067621 0.000018578 39 1 0.000002683 0.000009438 0.000161753 40 1 -0.000095399 0.000083018 0.000015799 41 1 0.000040510 -0.000025687 0.000078490 42 1 0.000058088 -0.000026500 0.000048970 43 1 -0.000053152 -0.000002092 0.000048221 44 1 -0.000335076 0.000328096 -0.000458957 45 1 0.000240518 0.000052423 -0.000093333 46 1 -0.000071289 0.000011580 -0.000153084 47 1 -0.000107082 -0.000093569 -0.000017790 48 1 0.000154365 0.000067306 -0.000012035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767198 RMS 0.000361684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523486 RMS 0.000345491 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= 7.85D-05 DEPred=-9.45D-05 R=-8.31D-01 Trust test=-8.31D-01 RLast= 1.35D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00299 0.00316 0.00622 0.00779 Eigenvalues --- 0.01085 0.01114 0.01230 0.01438 0.01564 Eigenvalues --- 0.01628 0.01679 0.01711 0.01766 0.01811 Eigenvalues --- 0.02037 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02215 0.02223 0.02237 Eigenvalues --- 0.02243 0.02244 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02383 0.02478 Eigenvalues --- 0.02537 0.02568 0.02606 0.04160 0.04423 Eigenvalues --- 0.04827 0.05368 0.05396 0.05541 0.05609 Eigenvalues --- 0.05835 0.06503 0.07275 0.09547 0.12627 Eigenvalues --- 0.14838 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16056 0.16524 Eigenvalues --- 0.17464 0.17743 0.19353 0.21939 0.22082 Eigenvalues --- 0.22327 0.22672 0.23295 0.23516 0.23673 Eigenvalues --- 0.23734 0.24378 0.24627 0.24846 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26113 0.27262 0.27682 0.28962 0.29109 Eigenvalues --- 0.30569 0.31446 0.32862 0.33770 0.34557 Eigenvalues --- 0.34649 0.34707 0.34723 0.34880 0.34925 Eigenvalues --- 0.35340 0.35468 0.35533 0.35539 0.35578 Eigenvalues --- 0.35622 0.35647 0.35841 0.35912 0.36024 Eigenvalues --- 0.36150 0.38025 0.40333 0.42147 0.42791 Eigenvalues --- 0.43307 0.43435 0.44162 0.46061 0.46338 Eigenvalues --- 0.46884 0.47088 0.47184 0.47243 0.47432 Eigenvalues --- 0.48245 0.48457 0.48620 0.50058 0.51640 Eigenvalues --- 0.52201 0.53217 0.54074 0.55742 0.59723 Eigenvalues --- 0.62779 0.64968 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.83618528D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35328 0.34412 0.30261 Iteration 1 RMS(Cart)= 0.06543521 RMS(Int)= 0.00041599 Iteration 2 RMS(Cart)= 0.00119603 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28249 -0.00029 0.00114 -0.00224 -0.00110 3.28139 R2 3.24837 0.00024 0.00070 -0.00079 -0.00009 3.24828 R3 2.56607 0.00023 0.00087 -0.00119 -0.00032 2.56575 R4 2.54055 -0.00053 -0.00266 0.00389 0.00123 2.54178 R5 2.65583 -0.00028 -0.00238 0.00352 0.00115 2.65698 R6 1.84355 -0.00029 -0.00176 0.00282 0.00106 1.84460 R7 2.55628 -0.00094 -0.00064 0.00028 -0.00037 2.55591 R8 2.54086 0.00081 0.00212 -0.00270 -0.00058 2.54028 R9 2.73589 -0.00060 -0.00287 0.00403 0.00116 2.73705 R10 2.48923 -0.00003 -0.00020 0.00027 0.00007 2.48931 R11 2.56744 -0.00008 -0.00025 0.00030 0.00005 2.56749 R12 2.49123 -0.00152 -0.00264 0.00314 0.00050 2.49173 R13 2.45599 -0.00024 -0.00082 0.00130 0.00048 2.45647 R14 2.61126 -0.00033 -0.00057 0.00070 0.00013 2.61139 R15 2.18668 -0.00039 -0.00038 0.00049 0.00011 2.18679 R16 2.04268 -0.00019 -0.00028 0.00021 -0.00007 2.04261 R17 2.04154 0.00008 0.00029 -0.00040 -0.00012 2.04143 R18 2.93376 -0.00022 -0.00007 -0.00002 -0.00010 2.93366 R19 2.05912 0.00056 0.00084 -0.00083 0.00001 2.05913 R20 2.05835 -0.00013 0.00049 -0.00090 -0.00041 2.05793 R21 2.95517 -0.00011 -0.00044 0.00123 0.00079 2.95595 R22 2.88325 -0.00028 -0.00000 -0.00067 -0.00067 2.88258 R23 2.90079 0.00001 -0.00008 0.00016 0.00008 2.90087 R24 2.84835 -0.00075 -0.00102 0.00136 0.00034 2.84869 R25 2.06354 -0.00029 0.00038 -0.00073 -0.00035 2.06319 R26 2.06188 -0.00009 -0.00019 0.00020 0.00001 2.06189 R27 2.06336 0.00014 0.00030 -0.00030 0.00000 2.06336 R28 2.06230 0.00003 0.00001 -0.00001 -0.00000 2.06230 R29 2.57653 0.00026 0.00017 -0.00022 -0.00004 2.57649 R30 2.03951 -0.00009 -0.00017 0.00015 -0.00002 2.03950 R31 2.78498 0.00011 -0.00011 0.00031 0.00021 2.78519 R32 2.71024 0.00035 0.00063 -0.00065 -0.00002 2.71022 R33 2.64379 -0.00039 -0.00078 0.00088 0.00011 2.64390 R34 2.64249 -0.00058 -0.00089 0.00092 0.00003 2.64252 R35 2.61436 0.00021 0.00000 0.00017 0.00018 2.61454 R36 2.04842 0.00007 0.00032 -0.00043 -0.00011 2.04831 R37 2.64229 -0.00050 -0.00061 0.00052 -0.00008 2.64221 R38 2.04793 -0.00001 0.00012 -0.00021 -0.00009 2.04783 R39 2.64050 -0.00033 -0.00052 0.00052 0.00000 2.64050 R40 2.61611 0.00025 0.00006 0.00012 0.00018 2.61629 R41 2.04814 -0.00006 0.00006 -0.00016 -0.00011 2.04803 R42 2.04621 -0.00003 0.00006 -0.00013 -0.00006 2.04615 R43 2.63161 -0.00018 -0.00025 0.00018 -0.00008 2.63153 R44 2.63141 0.00027 0.00001 0.00013 0.00014 2.63155 R45 2.61520 -0.00010 0.00031 -0.00059 -0.00028 2.61492 R46 2.04330 0.00007 0.00007 0.00000 0.00007 2.04336 R47 2.61411 -0.00015 0.00020 -0.00042 -0.00022 2.61389 R48 2.62459 0.00015 0.00005 0.00007 0.00012 2.62471 R49 2.04691 -0.00005 -0.00002 -0.00002 -0.00004 2.04686 R50 2.61184 -0.00007 -0.00020 0.00028 0.00008 2.61191 R51 2.04726 0.00002 0.00009 -0.00012 -0.00003 2.04723 A1 1.56226 -0.00050 -0.00094 0.00108 0.00014 1.56241 A2 1.86597 -0.00022 0.00351 -0.00567 -0.00216 1.86381 A3 1.90842 0.00059 0.00016 0.00089 0.00105 1.90947 A4 2.10810 -0.00038 -0.00258 0.00331 0.00073 2.10883 A5 2.26602 -0.00021 0.00233 -0.00402 -0.00169 2.26433 A6 1.79288 -0.00136 -0.00146 -0.00017 -0.00163 1.79125 A7 1.78951 -0.00084 -0.00059 -0.00092 -0.00151 1.78800 A8 1.96132 -0.00008 0.00007 0.00020 0.00027 1.96159 A9 2.00489 0.00142 0.00167 0.00015 0.00182 2.00672 A10 2.12581 -0.00073 -0.00071 -0.00035 -0.00106 2.12475 A11 2.15245 -0.00068 -0.00096 0.00020 -0.00077 2.15168 A12 1.92907 0.00019 0.00021 0.00005 0.00026 1.92933 A13 2.14480 0.00013 0.00026 0.00006 0.00032 2.14512 A14 2.20927 -0.00032 -0.00046 -0.00014 -0.00059 2.20868 A15 1.96639 0.00053 0.00010 0.00093 0.00103 1.96742 A16 1.90243 -0.00015 0.00212 -0.00376 -0.00165 1.90078 A17 1.85425 -0.00026 -0.00154 0.00148 -0.00007 1.85419 A18 1.92542 -0.00031 -0.00175 0.00240 0.00064 1.92606 A19 1.91660 -0.00003 0.00027 -0.00062 -0.00035 1.91626 A20 1.89636 0.00022 0.00088 -0.00055 0.00034 1.89670 A21 1.91842 -0.00018 0.00121 -0.00251 -0.00130 1.91712 A22 1.92378 -0.00051 -0.00150 0.00322 0.00173 1.92551 A23 1.86815 0.00035 -0.00083 0.00025 -0.00058 1.86757 A24 1.91241 0.00090 0.00110 0.00043 0.00153 1.91394 A25 1.91304 -0.00066 -0.00088 0.00064 -0.00025 1.91279 A26 1.92764 0.00008 0.00085 -0.00206 -0.00121 1.92643 A27 1.94610 0.00011 -0.00115 0.00125 0.00011 1.94621 A28 1.93377 0.00003 -0.00158 0.00423 0.00266 1.93643 A29 1.88295 -0.00006 0.00082 -0.00181 -0.00100 1.88195 A30 1.91044 -0.00053 -0.00075 -0.00044 -0.00118 1.90926 A31 1.90190 -0.00004 0.00133 -0.00278 -0.00145 1.90045 A32 1.88731 0.00051 0.00147 -0.00065 0.00082 1.88813 A33 1.92212 0.00017 -0.00138 0.00238 0.00100 1.92312 A34 1.92711 0.00008 0.00130 -0.00164 -0.00034 1.92678 A35 1.93322 -0.00015 -0.00023 -0.00008 -0.00032 1.93290 A36 1.89703 -0.00006 0.00061 -0.00087 -0.00026 1.89677 A37 1.89507 -0.00009 -0.00081 0.00082 0.00002 1.89509 A38 1.88837 0.00005 0.00051 -0.00064 -0.00012 1.88824 A39 1.98229 0.00057 0.00057 -0.00068 -0.00011 1.98219 A40 2.13610 0.00079 -0.00100 0.00210 0.00109 2.13720 A41 2.16444 -0.00136 0.00049 -0.00170 -0.00122 2.16322 A42 1.92772 0.00032 0.00040 -0.00011 0.00029 1.92801 A43 2.11136 -0.00014 0.00075 -0.00139 -0.00063 2.11072 A44 2.24386 -0.00018 -0.00116 0.00150 0.00034 2.24420 A45 1.99111 -0.00031 -0.00010 -0.00051 -0.00062 1.99049 A46 2.08571 0.00024 -0.00022 0.00081 0.00059 2.08630 A47 2.20628 0.00007 0.00031 -0.00028 0.00003 2.20631 A48 2.11295 0.00008 0.00081 -0.00118 -0.00037 2.11258 A49 2.09345 0.00019 -0.00009 0.00048 0.00039 2.09385 A50 2.07678 -0.00026 -0.00072 0.00070 -0.00002 2.07675 A51 2.10751 0.00017 0.00041 -0.00038 0.00003 2.10754 A52 2.09781 -0.00019 -0.00092 0.00108 0.00016 2.09797 A53 2.07773 0.00001 0.00049 -0.00067 -0.00019 2.07754 A54 2.08976 0.00019 0.00092 -0.00114 -0.00022 2.08953 A55 2.10006 0.00010 0.00092 -0.00114 -0.00022 2.09984 A56 2.09333 -0.00029 -0.00184 0.00229 0.00045 2.09378 A57 2.09293 0.00013 0.00069 -0.00084 -0.00015 2.09278 A58 2.09517 0.00031 0.00124 -0.00150 -0.00026 2.09490 A59 2.09509 -0.00045 -0.00193 0.00235 0.00041 2.09550 A60 2.09017 0.00030 0.00144 -0.00178 -0.00033 2.08983 A61 2.09329 -0.00030 -0.00186 0.00232 0.00046 2.09375 A62 2.09972 -0.00000 0.00042 -0.00054 -0.00013 2.09960 A63 2.10702 0.00005 -0.00013 0.00027 0.00014 2.10716 A64 2.08328 -0.00014 -0.00130 0.00179 0.00049 2.08377 A65 2.09286 0.00010 0.00144 -0.00206 -0.00063 2.09223 A66 2.10622 -0.00087 -0.00105 0.00036 -0.00068 2.10554 A67 2.13482 0.00076 0.00042 0.00027 0.00069 2.13552 A68 2.04207 0.00011 0.00056 -0.00059 -0.00002 2.04204 A69 2.09210 0.00005 0.00019 -0.00034 -0.00015 2.09195 A70 2.08984 -0.00007 -0.00107 0.00154 0.00047 2.09031 A71 2.10124 0.00003 0.00087 -0.00119 -0.00032 2.10092 A72 2.06956 0.00006 0.00104 -0.00156 -0.00052 2.06904 A73 2.07445 -0.00004 -0.00010 0.00012 0.00002 2.07447 A74 2.13917 -0.00002 -0.00094 0.00144 0.00050 2.13967 A75 2.06252 0.00002 0.00073 -0.00112 -0.00039 2.06213 A76 2.09754 -0.00007 -0.00151 0.00223 0.00073 2.09827 A77 2.12312 0.00005 0.00077 -0.00111 -0.00034 2.12279 A78 2.07877 0.00007 -0.00004 0.00017 0.00013 2.07890 A79 2.12332 0.00003 0.00088 -0.00129 -0.00041 2.12291 A80 2.08110 -0.00011 -0.00084 0.00112 0.00028 2.08138 A81 2.07829 0.00049 0.00068 -0.00049 0.00019 2.07849 A82 2.05315 -0.00025 -0.00019 0.00006 -0.00013 2.05302 A83 2.15174 -0.00023 -0.00050 0.00043 -0.00007 2.15167 A84 3.13721 0.00027 0.00242 -0.00057 0.00185 3.13906 A85 3.14541 -0.00013 -0.00188 0.00246 0.00058 3.14599 D1 0.00126 -0.00002 -0.00215 0.00474 0.00259 0.00385 D2 3.11559 -0.00020 0.00075 -0.00608 -0.00533 3.11026 D3 0.00559 0.00002 0.00150 -0.00294 -0.00144 0.00415 D4 -3.11387 0.00001 0.00197 -0.00338 -0.00141 -3.11528 D5 1.23117 -0.00003 -0.02736 0.03574 0.00838 1.23954 D6 -0.87857 -0.00071 -0.02856 0.03476 0.00620 -0.87237 D7 -2.97558 -0.00072 -0.02824 0.03527 0.00703 -2.96855 D8 0.00208 0.00004 0.00098 -0.00145 -0.00047 0.00161 D9 3.10867 0.00007 -0.00130 0.00341 0.00211 3.11078 D10 -0.00339 -0.00004 -0.00101 0.00120 0.00019 -0.00320 D11 -3.13557 -0.00006 -0.00306 0.00452 0.00147 -3.13410 D12 -3.10582 -0.00008 0.00170 -0.00445 -0.00276 -3.10858 D13 0.04518 -0.00009 -0.00035 -0.00113 -0.00148 0.04370 D14 -1.58100 -0.00010 -0.00426 0.00671 0.00245 -1.57855 D15 2.55883 0.00005 -0.00361 0.00572 0.00212 2.56094 D16 0.51830 0.00000 -0.00488 0.00746 0.00259 0.52088 D17 1.51758 -0.00005 -0.00715 0.01285 0.00569 1.52327 D18 -0.62578 0.00011 -0.00650 0.01186 0.00536 -0.62042 D19 -2.66631 0.00006 -0.00777 0.01360 0.00582 -2.66048 D20 -0.00017 -0.00002 -0.00068 0.00129 0.00061 0.00044 D21 3.13379 0.00000 -0.00021 0.00046 0.00025 3.13404 D22 -0.00178 -0.00000 0.00010 -0.00061 -0.00050 -0.00228 D23 -3.13561 -0.00003 -0.00038 0.00025 -0.00013 -3.13575 D24 0.00303 0.00002 0.00054 -0.00038 0.00016 0.00320 D25 3.13479 0.00004 0.00269 -0.00385 -0.00116 3.13362 D26 -0.00775 0.00001 0.00218 -0.00517 -0.00299 -0.01074 D27 -3.12156 0.00015 -0.00075 0.00579 0.00503 -3.11654 D28 0.01236 0.00001 -0.00100 0.00286 0.00186 0.01422 D29 3.14098 -0.00000 -0.00183 0.00362 0.00179 -3.14042 D30 0.91334 0.00006 -0.01336 0.01346 0.00010 0.91344 D31 3.02991 -0.00012 -0.01374 0.01613 0.00239 3.03230 D32 -1.13535 0.00013 -0.01255 0.01426 0.00171 -1.13364 D33 3.04377 0.00000 -0.01184 0.01099 -0.00084 3.04293 D34 -1.12284 -0.00017 -0.01221 0.01366 0.00145 -1.12139 D35 0.99508 0.00007 -0.01102 0.01180 0.00078 0.99586 D36 -1.14971 0.00006 -0.01167 0.01143 -0.00024 -1.14995 D37 0.96686 -0.00011 -0.01204 0.01410 0.00205 0.96892 D38 3.08479 0.00013 -0.01086 0.01223 0.00138 3.08616 D39 -1.01798 -0.00041 -0.01411 -0.03455 -0.04866 -1.06663 D40 1.11457 -0.00100 -0.01696 -0.03125 -0.04822 1.06635 D41 -3.10579 -0.00040 -0.01559 -0.03073 -0.04631 3.13109 D42 -3.13131 -0.00044 -0.01537 -0.03376 -0.04914 3.10274 D43 -0.99876 -0.00103 -0.01823 -0.03047 -0.04869 -1.04746 D44 1.06406 -0.00043 -0.01685 -0.02994 -0.04679 1.01727 D45 1.04277 -0.00025 -0.01553 -0.03352 -0.04905 0.99372 D46 -3.10787 -0.00084 -0.01838 -0.03023 -0.04861 3.12671 D47 -1.04504 -0.00024 -0.01701 -0.02970 -0.04670 -1.09174 D48 -0.03415 0.00032 0.01182 0.00027 0.01209 -0.02205 D49 3.12059 0.00057 0.01660 -0.00344 0.01316 3.13375 D50 2.04577 -0.00005 0.01231 -0.00224 0.01007 2.05584 D51 -1.08268 0.00020 0.01708 -0.00595 0.01114 -1.07154 D52 -2.12869 0.00069 0.01365 -0.00260 0.01105 -2.11764 D53 1.02605 0.00094 0.01842 -0.00631 0.01211 1.03816 D54 1.00257 -0.00012 -0.00472 0.00894 0.00422 1.00679 D55 3.09769 -0.00004 -0.00401 0.00833 0.00432 3.10202 D56 -1.09403 -0.00002 -0.00267 0.00642 0.00375 -1.09028 D57 -1.14336 0.00014 -0.00143 0.00302 0.00159 -1.14177 D58 0.95176 0.00022 -0.00072 0.00241 0.00170 0.95346 D59 3.04323 0.00024 0.00062 0.00050 0.00112 3.04435 D60 3.07913 -0.00014 -0.00355 0.00568 0.00213 3.08126 D61 -1.10893 -0.00006 -0.00284 0.00507 0.00223 -1.10670 D62 0.98253 -0.00004 -0.00150 0.00316 0.00166 0.98419 D63 2.39852 0.00000 -0.00871 0.00544 -0.00327 2.39525 D64 -0.77322 -0.00016 -0.00550 -0.00650 -0.01200 -0.78522 D65 -1.73143 -0.00020 -0.01172 0.00957 -0.00215 -1.73358 D66 1.38001 -0.00037 -0.00851 -0.00237 -0.01088 1.36913 D67 0.33835 -0.00026 -0.00969 0.00561 -0.00409 0.33426 D68 -2.83339 -0.00042 -0.00648 -0.00634 -0.01282 -2.84621 D69 -0.01115 -0.00002 -0.00064 0.00076 0.00013 -0.01102 D70 -3.13871 -0.00001 0.00026 -0.00006 0.00020 -3.13851 D71 3.10618 -0.00001 -0.00113 0.00120 0.00007 3.10625 D72 -0.02138 0.00000 -0.00023 0.00037 0.00014 -0.02124 D73 2.84296 0.00002 0.00000 0.00050 0.00050 2.84346 D74 -0.30143 0.00001 -0.00061 0.00124 0.00063 -0.30080 D75 -0.31335 0.00001 -0.00094 0.00135 0.00042 -0.31294 D76 2.82545 -0.00000 -0.00155 0.00210 0.00055 2.82599 D77 3.12734 -0.00001 -0.00110 0.00160 0.00050 3.12784 D78 -0.03222 -0.00003 -0.00228 0.00305 0.00077 -0.03145 D79 -0.01149 0.00000 -0.00049 0.00086 0.00037 -0.01112 D80 3.11214 -0.00002 -0.00167 0.00231 0.00064 3.11278 D81 -3.13062 0.00001 0.00121 -0.00169 -0.00047 -3.13109 D82 0.00374 0.00003 0.00185 -0.00249 -0.00064 0.00309 D83 0.00824 0.00000 0.00061 -0.00096 -0.00034 0.00789 D84 -3.14059 0.00002 0.00125 -0.00177 -0.00051 -3.14111 D85 0.00676 -0.00001 -0.00012 0.00005 -0.00007 0.00668 D86 3.13926 -0.00001 -0.00037 0.00032 -0.00004 3.13922 D87 -3.11707 0.00001 0.00105 -0.00140 -0.00034 -3.11742 D88 0.01543 0.00001 0.00081 -0.00112 -0.00031 0.01512 D89 3.13992 0.00001 0.00076 -0.00113 -0.00037 3.13955 D90 0.00134 0.00001 0.00063 -0.00089 -0.00026 0.00108 D91 0.00738 0.00001 0.00099 -0.00138 -0.00039 0.00699 D92 -3.13120 0.00001 0.00086 -0.00114 -0.00028 -3.13149 D93 3.14007 -0.00000 -0.00064 0.00103 0.00039 3.14046 D94 0.00167 -0.00002 -0.00114 0.00152 0.00039 0.00206 D95 -0.00454 -0.00000 -0.00051 0.00079 0.00028 -0.00426 D96 3.14025 -0.00002 -0.00101 0.00128 0.00028 3.14052 D97 -0.00032 -0.00000 -0.00011 0.00014 0.00002 -0.00030 D98 -3.13463 -0.00002 -0.00075 0.00093 0.00019 -3.13445 D99 3.13807 0.00001 0.00038 -0.00035 0.00003 3.13809 D100 0.00376 -0.00000 -0.00025 0.00044 0.00019 0.00395 D101 -3.12650 0.00004 0.00169 -0.00140 0.00029 -3.12621 D102 0.01198 0.00011 0.00052 0.00082 0.00133 0.01332 D103 0.00263 -0.00019 -0.00284 0.00212 -0.00072 0.00191 D104 3.14111 -0.00012 -0.00401 0.00434 0.00033 3.14144 D105 -0.01547 0.00031 0.00051 0.00144 0.00195 -0.01352 D106 3.12581 -0.00008 -0.00224 0.00205 -0.00018 3.12562 D107 3.13881 0.00056 0.00514 -0.00215 0.00299 -3.14139 D108 -0.00310 0.00017 0.00239 -0.00154 0.00085 -0.00225 D109 3.14064 0.00009 0.00148 -0.00121 0.00027 3.14090 D110 -0.00046 0.00008 0.00144 -0.00141 0.00003 -0.00043 D111 0.00218 0.00002 0.00266 -0.00345 -0.00079 0.00139 D112 -3.13892 0.00001 0.00263 -0.00365 -0.00102 -3.13994 D113 3.14067 0.00006 0.00057 -0.00024 0.00034 3.14100 D114 -0.00004 -0.00005 -0.00082 0.00065 -0.00017 -0.00021 D115 -0.00143 0.00007 0.00061 -0.00004 0.00057 -0.00086 D116 3.14105 -0.00004 -0.00078 0.00085 0.00007 3.14112 D117 0.00102 -0.00010 -0.00112 0.00067 -0.00045 0.00057 D118 -3.13892 -0.00018 -0.00161 0.00055 -0.00107 -3.13998 D119 -3.14147 0.00001 0.00029 -0.00023 0.00006 -3.14141 D120 0.00178 -0.00007 -0.00020 -0.00035 -0.00056 0.00122 D121 -3.14062 -0.00041 -0.00312 0.00074 -0.00237 3.14019 D122 0.00128 -0.00002 -0.00040 0.00014 -0.00027 0.00101 D123 -0.00065 -0.00033 -0.00263 0.00086 -0.00177 -0.00242 D124 3.14125 0.00006 0.00008 0.00025 0.00033 3.14159 Item Value Threshold Converged? Maximum Force 0.001523 0.000002 NO RMS Force 0.000345 0.000001 NO Maximum Displacement 0.250152 0.000006 NO RMS Displacement 0.065559 0.000004 NO Predicted change in Energy=-1.414921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976265 7.917529 6.677117 2 9 0 -2.012988 10.790722 2.804273 3 9 0 2.373205 9.388540 -0.047876 4 8 0 1.086832 8.440062 4.473837 5 7 0 1.125854 11.215994 5.083224 6 7 0 2.124175 10.950658 5.956317 7 7 0 2.727280 12.608883 4.549487 8 7 0 -0.487312 7.385136 6.498539 9 7 0 3.760885 4.225751 11.992460 10 6 0 3.057239 11.807941 5.596184 11 6 0 1.507604 12.203577 4.254988 12 6 0 -0.104373 10.451957 5.107914 13 6 0 -0.055437 9.206397 4.182593 14 6 0 -1.349392 8.350666 4.383093 15 6 0 -1.370720 7.134608 3.446499 16 6 0 -1.471343 7.884528 5.811478 17 6 0 -2.192626 7.217099 8.037258 18 6 0 -0.871939 7.007765 7.771042 19 6 0 2.982367 4.700808 11.280185 20 6 0 0.123085 6.422188 8.687166 21 6 0 -0.115352 6.355454 10.064172 22 6 0 0.815917 5.789828 10.916829 23 6 0 2.013133 5.285708 10.399635 24 6 0 2.266910 5.354869 9.027320 25 6 0 1.326484 5.919527 8.182603 26 6 0 0.065874 9.653288 2.729184 27 6 0 1.181759 9.307633 1.971224 28 6 0 1.283721 9.737059 0.659745 29 6 0 0.310898 10.509050 0.050713 30 6 0 -0.808271 10.859838 0.794725 31 6 0 -0.907228 10.429058 2.104312 32 1 0 4.006808 11.863817 6.109550 33 1 0 0.871266 12.593268 3.473826 34 1 0 0.933451 8.024784 5.343799 35 1 0 -2.208384 8.985671 4.157447 36 1 0 -2.743518 6.983209 8.935372 37 1 0 -1.029660 6.763224 10.479672 38 1 0 0.624823 5.743855 11.982524 39 1 0 3.195870 4.964508 8.628301 40 1 0 1.517963 5.968259 7.118005 41 1 0 1.964892 8.706355 2.412112 42 1 0 0.430386 10.824465 -0.978587 43 1 0 -1.604852 11.461316 0.373630 44 1 0 -0.930286 11.103288 4.823382 45 1 0 -0.247469 10.138504 6.140977 46 1 0 -0.487224 6.516162 3.612247 47 1 0 -2.260722 6.529062 3.629308 48 1 0 -1.382679 7.451142 2.402158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917526 0.000000 3 F 8.718155 5.416600 0.000000 4 O 4.651477 4.233430 4.795858 0.000000 5 N 5.499795 3.902153 5.587814 2.842301 0.000000 6 N 5.977785 5.203564 6.209071 3.094660 1.352531 7 N 7.685444 5.368577 5.624209 4.480610 2.188511 8 N 2.551513 5.251028 7.419685 2.773124 4.391002 9 N 9.341911 12.683029 13.173828 9.024449 10.175679 10 C 7.259951 5.876793 6.178739 4.060144 2.084173 11 C 6.658979 4.061441 5.214243 3.793282 1.344258 12 C 4.139262 3.010703 5.818197 2.422549 1.448386 13 C 4.051551 2.870863 4.881428 1.406012 2.499013 14 C 2.845500 2.981091 5.879489 2.439552 3.850601 15 C 3.691563 3.767245 5.595340 2.966343 5.056625 16 C 1.736437 4.216945 7.167609 2.939754 4.286543 17 C 1.718917 6.339336 9.535793 4.994842 5.977440 18 C 2.540184 6.346775 8.794005 4.093875 5.378172 19 C 8.187846 11.570726 12.274806 7.993838 9.181319 20 C 3.985262 7.632517 9.495432 4.769985 6.080668 21 C 4.700750 8.716579 10.846475 6.086269 7.069320 22 C 6.073131 9.941087 11.644768 6.972036 7.973098 23 C 6.758529 10.208053 11.230020 6.776655 8.013724 24 C 6.291389 9.305501 9.931817 5.625408 7.156165 25 C 4.977163 7.987932 8.992801 4.490599 6.139949 26 C 5.277655 2.370878 3.620211 2.357559 3.017800 27 C 6.431717 3.619383 2.345816 2.650427 3.650961 28 C 7.593875 4.071547 1.345053 4.033394 4.666834 29 C 7.837771 3.614122 2.349122 4.944372 5.146853 30 C 6.925310 2.344014 3.605063 4.794016 4.717935 31 C 5.612418 1.357738 4.059043 3.680629 3.691424 32 H 8.041059 6.950851 6.834439 4.787893 3.126167 33 H 6.850336 3.466467 4.992843 4.277337 2.133508 34 H 4.132205 4.772955 5.744813 0.976122 3.207607 35 H 2.842412 2.264392 6.232014 3.355031 4.116861 36 H 2.454962 7.254047 10.614386 6.057993 6.908513 37 H 4.425056 8.723498 11.371061 6.584935 7.320864 38 H 6.770527 10.801352 12.691378 7.991456 8.820186 39 H 7.114963 9.746603 9.773683 5.812666 7.478878 40 H 4.918549 7.371028 7.986214 3.645176 5.642057 41 H 6.574766 4.507982 2.585272 2.256682 3.759936 42 H 8.869349 4.503471 2.588947 5.987089 6.114125 43 H 7.360241 2.554271 4.505441 5.760628 5.449515 44 H 4.215617 2.312302 6.130461 3.359124 2.075555 45 H 3.559003 3.830931 6.762564 2.728446 2.041039 46 H 4.189580 4.610059 5.461603 2.630851 5.182105 47 H 3.424761 4.347850 6.570507 3.946044 5.962391 48 H 4.586100 3.422248 4.884960 3.371691 5.258799 6 7 8 9 10 6 N 0.000000 7 N 2.256683 0.000000 8 N 4.452732 6.435833 0.000000 9 N 9.183584 11.258024 7.629683 0.000000 10 C 1.317284 1.358660 5.739276 9.944701 0.000000 11 C 2.201020 1.318564 5.677199 11.339818 2.087271 12 C 2.436169 3.603114 3.389081 10.054991 3.474606 13 C 3.307455 4.410787 2.977770 10.018242 4.295931 14 C 4.615264 5.897402 2.480028 10.051484 5.730858 15 C 5.751149 6.926606 3.187180 10.384039 6.787341 16 C 4.727566 6.445199 1.299908 8.886360 5.995629 17 C 6.074911 8.089583 2.303039 7.748295 7.388893 18 C 5.274119 7.396305 1.381887 6.857334 6.573441 19 C 8.254737 10.387734 6.489101 1.157197 9.100813 20 C 5.654108 7.885266 2.467781 5.383576 6.868024 21 C 6.557885 8.808955 3.729925 4.824846 7.730321 22 C 7.276839 9.523438 4.874906 3.503734 8.339693 23 C 7.200490 9.400166 5.087079 2.591378 8.167179 24 C 6.384692 8.537193 4.254699 3.506982 7.351153 25 C 5.559222 7.740107 2.876446 4.828063 6.660218 26 C 4.041555 4.374029 4.433798 11.354275 4.670169 27 C 4.412329 4.464787 5.194071 11.528339 4.786366 28 C 5.498442 5.045921 6.539083 12.842947 5.639356 29 C 6.193477 5.521519 7.209053 13.927943 6.323113 30 C 5.937131 5.445871 6.686558 13.794113 6.236591 31 C 4.929444 4.892869 5.361998 12.571705 5.459989 32 H 2.098010 2.150840 6.356651 9.644126 1.080902 33 H 3.229661 2.145245 6.174080 12.285453 3.146365 34 H 3.217723 4.986253 1.939366 8.162826 4.345854 35 H 5.086077 6.135319 3.317304 10.939672 6.145075 36 H 6.950529 8.989651 3.345170 7.697832 8.250878 37 H 6.924017 9.135285 4.065752 5.628198 8.124061 38 H 8.103951 10.334359 5.831359 3.484196 9.136472 39 H 6.642440 8.677140 4.895013 3.490354 7.486356 40 H 5.151826 7.222023 2.532274 5.641573 6.227936 41 H 4.198054 4.514347 4.945484 10.727744 4.577267 42 H 7.139870 6.246556 8.281218 14.929277 7.148090 43 H 6.732965 6.125526 7.441683 14.701760 7.009302 44 H 3.261376 3.964798 4.102077 10.986505 4.122391 45 H 2.513641 4.181477 2.786828 9.234035 3.742314 46 H 5.654982 6.952172 3.014265 9.670593 6.670992 47 H 6.647767 7.917772 3.479990 10.559702 7.746991 48 H 6.097269 6.935783 4.193611 11.350476 6.992594 11 12 13 14 15 11 C 0.000000 12 C 2.528661 0.000000 13 C 3.381040 1.552429 0.000000 14 C 4.798308 2.547717 1.564223 0.000000 15 C 5.884968 3.920298 2.562052 1.535077 0.000000 16 C 5.472748 2.992541 2.530887 1.507461 2.483068 17 C 7.270642 4.837991 4.835631 3.917772 4.664483 18 C 6.709793 4.420844 4.286913 3.675533 4.355059 19 C 10.383634 8.983351 8.938926 8.924992 9.286516 20 C 7.415224 5.394610 5.298572 4.940876 5.495779 21 C 8.401259 6.430081 6.536393 6.146412 6.780606 22 C 9.273335 7.505057 7.601457 7.344125 7.899092 23 C 9.266561 7.692611 7.635600 7.543163 7.950785 24 C 8.381916 6.853104 6.610518 6.604641 6.895316 25 C 7.412709 5.660741 5.358480 5.244715 5.584086 26 C 3.303126 2.514998 1.525394 2.536773 2.986986 27 C 3.702465 3.578050 2.535953 3.624862 3.662461 28 C 4.365730 4.714243 3.805969 4.766413 4.645945 29 C 4.688226 5.074544 4.347820 5.117099 5.074058 30 C 4.375195 4.389241 3.844252 4.411931 4.607124 31 C 3.688596 3.109136 2.557284 3.115777 3.587435 32 H 3.130632 4.460766 5.222727 6.634136 7.640357 33 H 1.080277 2.864843 3.582181 4.874193 5.901204 34 H 4.356314 2.650262 1.929380 2.498105 3.114701 35 H 4.916605 2.735003 2.164378 1.091793 2.152571 36 H 8.199407 5.800580 5.895528 4.953460 5.659966 37 H 8.647650 6.581693 6.824325 6.307969 7.051225 38 H 10.110496 8.364103 8.561009 8.273109 8.875816 39 H 8.624397 7.307313 6.951901 7.081473 7.239761 40 H 6.861208 5.174552 4.645188 4.623563 4.815061 41 H 3.979430 3.820515 2.732467 3.872436 3.829706 42 H 5.518392 6.121293 5.430649 6.167245 6.036590 43 H 5.030236 5.067908 4.689728 5.081063 5.312038 44 H 2.734413 1.089643 2.184986 2.818941 4.223767 45 H 3.301782 1.089012 2.177376 2.738750 4.188709 46 H 6.061282 4.227774 2.783720 2.168627 1.091106 47 H 6.840459 4.714364 3.512482 2.171856 1.091883 48 H 5.862794 4.237933 2.830626 2.175858 1.091323 16 17 18 19 20 16 C 0.000000 17 C 2.433066 0.000000 18 C 2.228876 1.363417 0.000000 19 C 7.738111 6.605214 5.700159 0.000000 20 C 3.598641 2.533137 1.473858 4.226392 0.000000 21 C 4.718282 3.027521 2.501276 3.716504 1.399089 22 C 5.973604 4.402314 3.772030 2.451836 2.418945 23 C 6.320333 5.196104 4.265984 1.434187 2.792206 24 C 5.542143 4.933111 3.763333 2.452564 2.418855 25 C 4.160685 3.753526 2.487309 3.717827 1.398364 26 C 3.871961 6.261908 5.770495 10.303039 6.777966 27 C 4.879726 7.249384 6.568482 10.541431 7.385828 28 C 6.128833 8.535976 7.916215 11.876151 8.762130 29 C 6.576543 8.993858 8.559298 12.921821 9.556466 30 C 5.870259 8.224370 7.969411 12.737639 9.102240 31 C 4.531659 6.867953 6.619541 11.495148 7.774993 32 H 6.777442 7.983797 7.081240 8.893460 7.165105 33 H 5.755403 7.688662 7.259660 11.299863 8.113008 34 H 2.453859 4.204692 3.191437 7.105459 3.795143 35 H 2.119331 4.263921 4.330850 9.799864 5.703117 36 H 3.491349 1.079256 2.204331 6.594942 2.931512 37 H 4.821249 2.742969 2.724216 4.581565 2.158287 38 H 6.859898 5.066912 4.644819 2.671936 3.401656 39 H 6.184163 5.870212 4.632155 2.673501 3.401515 40 H 3.783524 4.021579 2.686757 4.590713 2.148023 41 H 4.902937 7.151581 6.296900 9.783782 6.927191 42 H 7.639685 10.058765 9.634275 13.938768 10.625500 43 H 6.510102 8.780094 8.665621 13.627178 9.873877 44 H 3.410204 5.198554 5.046327 9.899036 6.160447 45 H 2.585893 3.989251 3.584495 8.149346 4.520110 46 H 2.770835 4.793791 4.205383 8.609926 5.112348 47 H 2.687429 4.461845 4.394523 9.453487 5.592485 48 H 3.437899 5.697819 5.411317 10.268268 6.544265 21 22 23 24 25 21 C 0.000000 22 C 1.383553 0.000000 23 C 2.405688 1.398196 0.000000 24 C 2.784133 2.421738 1.397295 0.000000 25 C 2.410233 2.784509 2.405918 1.384480 0.000000 26 C 8.044290 9.084406 9.038992 7.936466 6.728291 27 C 8.711697 9.619389 9.375775 8.160294 7.076824 28 C 10.091377 11.000330 10.733686 9.496661 8.436159 29 C 10.849120 11.857428 11.716701 10.534280 9.392699 30 C 10.329194 11.436782 11.457989 10.370007 9.140273 31 C 8.976675 10.107035 10.187980 9.151535 7.891196 32 H 7.935571 8.377652 8.102535 7.342141 6.842242 33 H 9.127781 10.084054 10.132675 9.229493 8.180380 34 H 5.115522 6.005623 5.850617 4.740769 3.556036 35 H 6.796192 8.065299 8.394988 7.544974 6.172391 36 H 2.928399 4.244986 5.258450 5.269187 4.273522 37 H 1.083917 2.131844 3.383496 3.867836 3.397022 38 H 2.145224 1.083668 2.154725 3.403085 3.868150 39 H 3.867899 3.403335 2.153987 1.083773 2.145998 40 H 3.390801 3.867269 3.388238 2.140713 1.082778 41 H 8.270923 9.064022 8.689285 7.421904 6.439919 42 H 11.925285 12.922737 12.753307 11.550216 10.430188 43 H 11.054187 12.214129 12.318633 11.276773 10.014201 44 H 7.118422 8.271166 8.579192 7.806375 6.576379 45 H 5.451640 6.546033 6.840768 6.126683 4.944222 46 H 6.464630 7.455378 7.337194 6.185214 4.953147 47 H 6.785295 7.944819 8.102413 7.142599 5.828557 48 H 7.843030 8.949493 8.954344 7.848990 6.564980 26 27 28 29 30 26 C 0.000000 27 C 1.392544 0.000000 28 C 2.402654 1.383756 0.000000 29 C 2.822512 2.426967 1.383212 0.000000 30 C 2.441725 2.784548 2.378083 1.388936 0.000000 31 C 1.392556 2.374694 2.714017 2.389037 1.382165 32 H 5.643074 5.625009 6.452804 7.225279 7.241569 33 H 3.137935 3.626240 4.030769 4.046688 3.605996 34 H 3.200145 3.616852 4.999494 5.880129 5.636062 35 H 2.767290 4.046764 4.999330 5.052992 4.096427 36 H 7.317019 8.325268 9.606682 10.034848 9.221906 37 H 8.344023 9.151944 10.517908 11.162056 10.518054 38 H 10.060835 10.641279 12.024356 12.851994 12.385228 39 H 8.159725 8.199759 9.483219 10.613201 10.590229 40 H 5.911832 6.144413 7.481166 8.486602 8.326030 41 H 2.145573 1.081302 2.144092 3.400237 3.865728 42 H 3.905393 3.400989 2.143540 1.083154 2.163368 43 H 3.407187 3.867281 3.376207 2.163604 1.083346 44 H 2.735050 3.977425 4.909610 4.967094 4.037849 45 H 3.460339 4.485518 5.705225 6.127022 5.423765 46 H 3.305643 3.642907 4.714625 5.409684 5.187390 47 H 3.998006 4.724444 5.627843 5.938003 5.375880 48 H 2.656068 3.195091 3.920600 4.212873 3.812216 31 32 33 34 35 31 C 0.000000 32 H 6.499863 0.000000 33 H 3.118079 4.160620 0.000000 34 H 4.434288 4.976954 4.936771 0.000000 35 H 2.826966 7.122011 4.792321 3.493116 0.000000 36 H 7.868241 8.796164 8.623682 5.244461 5.208146 37 H 9.143303 8.395238 9.310467 5.641146 6.804351 38 H 11.039809 9.131461 10.925801 7.026419 8.931308 39 H 9.447706 7.389329 9.495807 5.027105 8.084815 40 H 7.135643 6.478343 7.588741 2.778265 5.635188 41 H 3.363260 5.273523 4.175086 3.181698 4.532156 42 H 3.383759 8.007043 4.811135 6.932810 6.059961 43 H 2.132486 8.034521 4.125978 6.554030 4.561836 44 H 2.801510 5.158249 2.699431 3.636143 2.561505 45 H 4.100532 4.590922 3.793564 2.549093 3.018045 46 H 4.214383 7.418238 6.228633 2.700468 3.059102 47 H 4.400855 8.596112 6.827014 3.921659 2.513284 48 H 3.030305 7.890693 5.715785 3.787714 2.473380 36 37 38 39 40 36 H 0.000000 37 H 2.317448 0.000000 38 H 4.708169 2.456622 0.000000 39 H 6.280586 4.951571 4.297496 0.000000 40 H 4.742696 4.292220 4.950919 2.470603 0.000000 41 H 8.227471 8.822053 10.107670 7.359194 5.462815 42 H 11.095742 12.244065 13.922672 11.587894 9.503703 43 H 9.728999 11.159525 13.131155 11.549677 9.241875 44 H 6.096829 7.130193 9.077181 8.317883 6.134146 45 H 4.898447 5.552352 7.361896 6.694296 4.632740 46 H 5.800400 6.893243 8.479071 6.413548 4.075698 47 H 5.347304 6.964039 8.872381 7.563872 5.173391 48 H 6.689823 8.114437 9.936212 8.118579 5.731657 41 42 43 44 45 41 H 0.000000 42 H 4.282281 0.000000 43 H 4.948564 2.525127 0.000000 44 H 4.465597 5.965904 4.514811 0.000000 45 H 4.566182 7.184582 6.070800 1.770058 0.000000 46 H 3.500020 6.362330 6.016002 4.764963 4.424173 47 H 4.906932 6.850200 5.946153 4.911152 4.836294 48 H 3.575177 5.108420 4.499531 4.405128 4.742297 46 47 48 46 H 0.000000 47 H 1.773627 0.000000 48 H 1.772102 1.768357 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297626 0.0722845 0.0652901 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7956996300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.022705 -0.000611 -0.001294 Rot= 1.000000 -0.000152 -0.000334 0.000621 Ang= -0.08 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3115 1484. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76819988 A.U. after 11 cycles NFock= 11 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 -0.000214574 0.000506994 -0.000106944 2 9 -0.000217929 0.000336335 0.000277438 3 9 -0.000846320 0.000259391 0.000438793 4 8 -0.001240281 0.000369585 0.000086816 5 7 -0.000250635 -0.000961995 0.000830754 6 7 -0.000204223 -0.000575647 0.000277797 7 7 -0.000822707 -0.000156888 -0.000346650 8 7 -0.000199139 0.000449675 0.000395400 9 7 -0.000291085 0.000298652 -0.000358873 10 6 -0.000942091 0.000169421 -0.000570920 11 6 0.001386766 0.000943612 0.000179880 12 6 0.000908598 0.000053496 -0.000289427 13 6 0.000461304 -0.000208193 0.000098987 14 6 0.000305764 0.000092589 0.000183819 15 6 -0.000057530 -0.000137743 0.000142668 16 6 0.000164386 -0.000413087 -0.000277972 17 6 -0.000044041 -0.000113183 -0.000150000 18 6 0.000328735 -0.000030238 -0.000097869 19 6 0.000451168 -0.000543427 0.000661159 20 6 0.000184899 -0.000000856 0.000011551 21 6 0.000306227 -0.000197405 -0.000446475 22 6 0.000161381 0.000005118 -0.000590857 23 6 0.000181068 0.000025609 0.000076417 24 6 -0.000635611 0.000220345 0.000365888 25 6 -0.000364507 0.000110417 0.000128521 26 6 -0.000050994 -0.000106226 -0.000348196 27 6 -0.000078026 0.000027515 0.000195648 28 6 0.000883054 -0.000187728 -0.000590285 29 6 0.000041301 -0.000064709 -0.000015021 30 6 0.000027785 -0.000044304 0.000097804 31 6 0.000253161 0.000097933 -0.000135743 32 1 -0.000103142 -0.000015187 -0.000064432 33 1 0.000109609 0.000037900 -0.000219827 34 1 0.000646879 -0.000260091 -0.000318420 35 1 -0.000081724 0.000106501 -0.000050683 36 1 0.000073253 -0.000044622 -0.000063606 37 1 -0.000099138 0.000128149 -0.000061354 38 1 0.000207020 -0.000084891 0.000043566 39 1 0.000037390 -0.000010827 0.000183269 40 1 -0.000155136 0.000145472 -0.000086462 41 1 0.000000231 0.000067385 0.000134012 42 1 0.000103762 -0.000045963 0.000043870 43 1 -0.000084229 0.000005683 0.000073320 44 1 -0.000291040 0.000191254 -0.000332792 45 1 -0.000012995 -0.000247105 0.000429621 46 1 0.000110283 0.000083665 0.000006136 47 1 -0.000067624 -0.000181573 0.000031626 48 1 0.000020701 -0.000100805 0.000128047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386766 RMS 0.000354875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455895 RMS 0.000267111 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= -8.17D-05 DEPred=-1.41D-04 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.5227D-01 4.5094D-01 Trust test= 5.78D-01 RLast= 1.50D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00467 0.00620 0.00811 Eigenvalues --- 0.01101 0.01114 0.01221 0.01517 0.01601 Eigenvalues --- 0.01653 0.01678 0.01748 0.01811 0.01816 Eigenvalues --- 0.02049 0.02125 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02224 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02383 0.02484 Eigenvalues --- 0.02540 0.02566 0.02604 0.04193 0.04481 Eigenvalues --- 0.04918 0.05368 0.05393 0.05559 0.05606 Eigenvalues --- 0.05876 0.06581 0.07270 0.09591 0.12660 Eigenvalues --- 0.15520 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16300 0.16571 Eigenvalues --- 0.17683 0.18995 0.20259 0.21886 0.22044 Eigenvalues --- 0.22329 0.22707 0.23205 0.23524 0.23680 Eigenvalues --- 0.23736 0.24323 0.24625 0.24918 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25150 Eigenvalues --- 0.26308 0.27162 0.27938 0.28967 0.29097 Eigenvalues --- 0.30598 0.31115 0.32972 0.33965 0.34555 Eigenvalues --- 0.34652 0.34712 0.34816 0.34899 0.35176 Eigenvalues --- 0.35438 0.35494 0.35534 0.35541 0.35579 Eigenvalues --- 0.35620 0.35655 0.35844 0.35940 0.36024 Eigenvalues --- 0.36139 0.38874 0.40424 0.42182 0.42792 Eigenvalues --- 0.43310 0.43383 0.44272 0.46062 0.46675 Eigenvalues --- 0.46869 0.47092 0.47184 0.47394 0.47469 Eigenvalues --- 0.48264 0.48492 0.48642 0.50154 0.51755 Eigenvalues --- 0.52098 0.53242 0.54054 0.56144 0.60191 Eigenvalues --- 0.63544 0.64993 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.16111524D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32904 0.21473 0.45062 0.00561 Iteration 1 RMS(Cart)= 0.02997382 RMS(Int)= 0.00009475 Iteration 2 RMS(Cart)= 0.00025618 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00000 0.00138 -0.00084 0.00054 3.28193 R2 3.24828 0.00018 0.00033 0.00015 0.00048 3.24876 R3 2.56575 0.00041 0.00058 0.00002 0.00060 2.56635 R4 2.54178 -0.00098 -0.00204 0.00036 -0.00168 2.54011 R5 2.65698 -0.00059 -0.00184 0.00040 -0.00144 2.65553 R6 1.84460 -0.00027 -0.00167 0.00072 -0.00095 1.84366 R7 2.55591 -0.00062 0.00012 -0.00067 -0.00055 2.55536 R8 2.54028 0.00087 0.00124 0.00015 0.00140 2.54168 R9 2.73705 -0.00100 -0.00208 0.00013 -0.00196 2.73510 R10 2.48931 -0.00003 -0.00013 0.00002 -0.00011 2.48920 R11 2.56749 -0.00015 -0.00013 -0.00007 -0.00021 2.56729 R12 2.49173 -0.00146 -0.00135 -0.00046 -0.00182 2.48991 R13 2.45647 -0.00024 -0.00079 0.00032 -0.00047 2.45600 R14 2.61139 -0.00045 -0.00035 -0.00013 -0.00048 2.61091 R15 2.18679 -0.00054 -0.00023 -0.00005 -0.00028 2.18651 R16 2.04261 -0.00012 -0.00003 -0.00019 -0.00022 2.04239 R17 2.04143 0.00011 0.00022 -0.00002 0.00020 2.04163 R18 2.93366 -0.00051 -0.00004 -0.00039 -0.00043 2.93323 R19 2.05913 0.00042 0.00037 0.00029 0.00066 2.05979 R20 2.05793 0.00048 0.00051 0.00003 0.00055 2.05848 R21 2.95595 -0.00043 -0.00118 0.00068 -0.00050 2.95545 R22 2.88258 -0.00006 0.00072 -0.00080 -0.00008 2.88249 R23 2.90087 0.00008 -0.00010 0.00013 0.00002 2.90090 R24 2.84869 -0.00050 -0.00101 0.00024 -0.00077 2.84792 R25 2.06319 0.00014 0.00033 -0.00004 0.00029 2.06348 R26 2.06189 0.00004 -0.00008 0.00002 -0.00006 2.06183 R27 2.06336 0.00016 0.00010 0.00015 0.00025 2.06362 R28 2.06230 -0.00015 0.00002 -0.00012 -0.00010 2.06220 R29 2.57649 0.00010 0.00017 -0.00006 0.00012 2.57660 R30 2.03950 -0.00008 -0.00004 -0.00009 -0.00013 2.03937 R31 2.78519 -0.00009 -0.00022 0.00011 -0.00011 2.78508 R32 2.71022 0.00039 0.00025 0.00028 0.00053 2.71075 R33 2.64390 -0.00047 -0.00037 -0.00023 -0.00061 2.64329 R34 2.64252 -0.00065 -0.00036 -0.00038 -0.00075 2.64178 R35 2.61454 0.00014 -0.00015 0.00022 0.00007 2.61460 R36 2.04831 0.00011 0.00021 0.00001 0.00022 2.04853 R37 2.64221 -0.00046 -0.00015 -0.00037 -0.00052 2.64169 R38 2.04783 0.00001 0.00013 -0.00006 0.00006 2.04790 R39 2.64050 -0.00033 -0.00019 -0.00023 -0.00041 2.64009 R40 2.61629 0.00020 -0.00014 0.00027 0.00013 2.61642 R41 2.04803 -0.00003 0.00011 -0.00011 0.00001 2.04804 R42 2.04615 0.00006 0.00007 0.00000 0.00007 2.04623 R43 2.63153 -0.00021 0.00001 -0.00025 -0.00023 2.63129 R44 2.63155 -0.00001 -0.00006 0.00006 -0.00001 2.63154 R45 2.61492 0.00006 0.00035 -0.00018 0.00017 2.61509 R46 2.04336 0.00002 -0.00004 0.00009 0.00005 2.04341 R47 2.61389 -0.00007 0.00024 -0.00018 0.00007 2.61396 R48 2.62471 0.00017 -0.00010 0.00021 0.00011 2.62482 R49 2.04686 -0.00004 0.00003 -0.00007 -0.00004 2.04682 R50 2.61191 -0.00012 -0.00014 -0.00001 -0.00015 2.61176 R51 2.04723 0.00004 0.00006 0.00001 0.00007 2.04730 A1 1.56241 -0.00031 -0.00065 -0.00002 -0.00067 1.56173 A2 1.86381 0.00131 0.00290 0.00068 0.00358 1.86738 A3 1.90947 0.00023 -0.00090 0.00125 0.00036 1.90983 A4 2.10883 -0.00029 -0.00149 -0.00006 -0.00155 2.10728 A5 2.26433 0.00006 0.00227 -0.00111 0.00116 2.26549 A6 1.79125 -0.00078 0.00100 -0.00240 -0.00141 1.78984 A7 1.78800 -0.00028 0.00120 -0.00190 -0.00070 1.78730 A8 1.96159 0.00010 -0.00045 0.00057 0.00011 1.96170 A9 2.00672 0.00076 -0.00112 0.00269 0.00157 2.00829 A10 2.12475 -0.00038 0.00074 -0.00146 -0.00072 2.12403 A11 2.15168 -0.00038 0.00038 -0.00123 -0.00084 2.15084 A12 1.92933 0.00007 -0.00018 0.00036 0.00017 1.92950 A13 2.14512 0.00013 -0.00020 0.00054 0.00034 2.14546 A14 2.20868 -0.00020 0.00040 -0.00090 -0.00050 2.20818 A15 1.96742 0.00034 -0.00097 0.00138 0.00041 1.96782 A16 1.90078 0.00002 0.00209 -0.00082 0.00127 1.90205 A17 1.85419 -0.00015 -0.00025 -0.00081 -0.00106 1.85313 A18 1.92606 -0.00023 -0.00147 0.00040 -0.00108 1.92499 A19 1.91626 -0.00013 0.00064 -0.00084 -0.00021 1.91605 A20 1.89670 0.00015 0.00006 0.00064 0.00070 1.89740 A21 1.91712 0.00043 0.00138 -0.00037 0.00101 1.91814 A22 1.92551 -0.00006 -0.00309 0.00243 -0.00066 1.92485 A23 1.86757 -0.00033 0.00077 -0.00158 -0.00081 1.86676 A24 1.91394 -0.00064 -0.00066 0.00024 -0.00042 1.91352 A25 1.91279 -0.00005 -0.00044 0.00004 -0.00040 1.91239 A26 1.92643 0.00066 0.00209 -0.00080 0.00128 1.92772 A27 1.94621 0.00032 -0.00078 0.00070 -0.00007 1.94615 A28 1.93643 -0.00052 -0.00406 0.00251 -0.00155 1.93488 A29 1.88195 0.00008 0.00180 -0.00118 0.00061 1.88256 A30 1.90926 0.00011 0.00037 -0.00072 -0.00034 1.90893 A31 1.90045 0.00003 0.00197 -0.00057 0.00140 1.90185 A32 1.88813 -0.00002 0.00086 -0.00085 0.00001 1.88814 A33 1.92312 -0.00019 -0.00125 0.00022 -0.00103 1.92209 A34 1.92678 0.00014 0.00072 0.00017 0.00089 1.92767 A35 1.93290 0.00009 0.00016 -0.00013 0.00004 1.93294 A36 1.89677 0.00001 0.00044 -0.00015 0.00029 1.89706 A37 1.89509 -0.00001 -0.00035 -0.00017 -0.00052 1.89457 A38 1.88824 -0.00005 0.00030 0.00003 0.00033 1.88858 A39 1.98219 0.00021 0.00060 -0.00019 0.00041 1.98260 A40 2.13720 -0.00017 -0.00092 0.00025 -0.00065 2.13655 A41 2.16322 -0.00003 0.00055 -0.00017 0.00040 2.16362 A42 1.92801 0.00014 -0.00005 0.00041 0.00036 1.92837 A43 2.11072 -0.00002 0.00078 -0.00041 0.00037 2.11109 A44 2.24420 -0.00012 -0.00073 0.00002 -0.00070 2.24350 A45 1.99049 -0.00014 0.00057 -0.00078 -0.00021 1.99029 A46 2.08630 -0.00011 -0.00062 0.00043 -0.00019 2.08611 A47 2.20631 0.00025 0.00005 0.00034 0.00039 2.20670 A48 2.11258 0.00023 0.00063 -0.00002 0.00060 2.11318 A49 2.09385 -0.00005 -0.00038 0.00031 -0.00007 2.09378 A50 2.07675 -0.00018 -0.00025 -0.00028 -0.00053 2.07622 A51 2.10754 0.00013 0.00013 0.00019 0.00032 2.10786 A52 2.09797 -0.00019 -0.00047 -0.00020 -0.00068 2.09729 A53 2.07754 0.00006 0.00034 0.00001 0.00035 2.07789 A54 2.08953 0.00023 0.00053 0.00014 0.00067 2.09020 A55 2.09984 0.00012 0.00053 0.00013 0.00066 2.10050 A56 2.09378 -0.00035 -0.00106 -0.00027 -0.00133 2.09245 A57 2.09278 0.00019 0.00036 0.00015 0.00051 2.09329 A58 2.09490 0.00034 0.00070 0.00020 0.00091 2.09581 A59 2.09550 -0.00053 -0.00107 -0.00035 -0.00142 2.09408 A60 2.08983 0.00037 0.00082 0.00024 0.00106 2.09089 A61 2.09375 -0.00037 -0.00108 -0.00026 -0.00134 2.09241 A62 2.09960 0.00000 0.00026 0.00003 0.00028 2.09988 A63 2.10716 -0.00002 -0.00017 0.00007 -0.00010 2.10706 A64 2.08377 -0.00021 -0.00092 0.00001 -0.00091 2.08286 A65 2.09223 0.00023 0.00109 -0.00008 0.00101 2.09324 A66 2.10554 -0.00026 0.00012 -0.00085 -0.00074 2.10480 A67 2.13552 0.00006 -0.00031 0.00054 0.00023 2.13575 A68 2.04204 0.00019 0.00015 0.00029 0.00045 2.04249 A69 2.09195 -0.00003 0.00025 -0.00019 0.00005 2.09200 A70 2.09031 -0.00010 -0.00079 0.00012 -0.00066 2.08964 A71 2.10092 0.00013 0.00054 0.00007 0.00061 2.10153 A72 2.06904 0.00015 0.00083 -0.00020 0.00063 2.06967 A73 2.07447 -0.00006 -0.00005 -0.00005 -0.00011 2.07437 A74 2.13967 -0.00009 -0.00078 0.00025 -0.00053 2.13914 A75 2.06213 0.00005 0.00059 -0.00017 0.00042 2.06255 A76 2.09827 -0.00014 -0.00117 0.00025 -0.00092 2.09735 A77 2.12279 0.00009 0.00058 -0.00009 0.00050 2.12328 A78 2.07890 0.00000 -0.00010 0.00008 -0.00002 2.07888 A79 2.12291 0.00011 0.00066 -0.00009 0.00057 2.12349 A80 2.08138 -0.00011 -0.00056 0.00001 -0.00056 2.08082 A81 2.07849 0.00009 0.00017 0.00023 0.00040 2.07889 A82 2.05302 0.00005 -0.00006 0.00003 -0.00003 2.05299 A83 2.15167 -0.00014 -0.00011 -0.00026 -0.00037 2.15130 A84 3.13906 0.00011 0.00099 0.00131 0.00231 3.14136 A85 3.14599 -0.00017 -0.00252 -0.00045 -0.00297 3.14302 D1 0.00385 -0.00022 -0.00358 -0.00040 -0.00398 -0.00013 D2 3.11026 0.00002 0.00493 -0.00357 0.00136 3.11161 D3 0.00415 0.00018 0.00222 0.00088 0.00309 0.00724 D4 -3.11528 0.00009 0.00211 0.00007 0.00218 -3.11311 D5 1.23954 -0.00013 -0.01874 0.00648 -0.01227 1.22728 D6 -0.87237 0.00042 -0.01683 0.00486 -0.01198 -0.88435 D7 -2.96855 -0.00015 -0.01806 0.00540 -0.01266 -2.98121 D8 0.00161 0.00005 0.00098 -0.00014 0.00084 0.00245 D9 3.11078 0.00006 -0.00222 0.00228 0.00004 3.11082 D10 -0.00320 -0.00002 -0.00063 -0.00004 -0.00067 -0.00386 D11 -3.13410 -0.00009 -0.00260 0.00040 -0.00220 -3.13630 D12 -3.10858 -0.00004 0.00307 -0.00277 0.00029 -3.10829 D13 0.04370 -0.00011 0.00110 -0.00233 -0.00124 0.04246 D14 -1.57855 -0.00001 -0.00407 0.00215 -0.00191 -1.58046 D15 2.56094 0.00004 -0.00303 0.00130 -0.00173 2.55922 D16 0.52088 -0.00007 -0.00401 0.00139 -0.00262 0.51826 D17 1.52327 0.00001 -0.00810 0.00517 -0.00292 1.52035 D18 -0.62042 0.00006 -0.00705 0.00432 -0.00274 -0.62316 D19 -2.66048 -0.00004 -0.00804 0.00441 -0.00363 -2.66411 D20 0.00044 -0.00006 -0.00105 0.00028 -0.00078 -0.00034 D21 3.13404 0.00000 -0.00031 0.00026 -0.00005 3.13399 D22 -0.00228 0.00004 0.00070 -0.00030 0.00040 -0.00188 D23 -3.13575 -0.00002 -0.00006 -0.00028 -0.00034 -3.13609 D24 0.00320 -0.00001 -0.00001 0.00019 0.00017 0.00337 D25 3.13362 0.00006 0.00204 -0.00026 0.00178 3.13540 D26 -0.01074 0.00019 0.00391 -0.00020 0.00371 -0.00703 D27 -3.11654 -0.00005 -0.00472 0.00302 -0.00170 -3.11823 D28 0.01422 -0.00005 -0.00217 0.00090 -0.00126 0.01296 D29 -3.14042 -0.00007 -0.00242 0.00044 -0.00198 3.14079 D30 0.91344 -0.00011 -0.00139 -0.01130 -0.01269 0.90075 D31 3.03230 -0.00032 -0.00476 -0.00837 -0.01313 3.01917 D32 -1.13364 0.00006 -0.00288 -0.00918 -0.01206 -1.14570 D33 3.04293 -0.00002 -0.00044 -0.01110 -0.01155 3.03138 D34 -1.12139 -0.00022 -0.00381 -0.00817 -0.01199 -1.13337 D35 0.99586 0.00016 -0.00193 -0.00899 -0.01092 0.98494 D36 -1.14995 -0.00006 -0.00089 -0.01059 -0.01148 -1.16143 D37 0.96892 -0.00026 -0.00426 -0.00766 -0.01192 0.95699 D38 3.08616 0.00012 -0.00238 -0.00848 -0.01086 3.07531 D39 -1.06663 0.00041 0.01973 0.00234 0.02207 -1.04457 D40 1.06635 0.00041 0.01682 0.00368 0.02050 1.08685 D41 3.13109 0.00014 0.01663 0.00337 0.02000 -3.13210 D42 3.10274 0.00033 0.02041 0.00109 0.02150 3.12424 D43 -1.04746 0.00033 0.01750 0.00243 0.01993 -1.02753 D44 1.01727 0.00006 0.01731 0.00212 0.01943 1.03671 D45 0.99372 0.00039 0.02005 0.00139 0.02145 1.01517 D46 3.12671 0.00038 0.01715 0.00274 0.01988 -3.13659 D47 -1.09174 0.00011 0.01696 0.00242 0.01939 -1.07236 D48 -0.02205 0.00003 0.00341 0.00773 0.01114 -0.01091 D49 3.13375 0.00019 0.00580 0.00965 0.01545 -3.13398 D50 2.05584 0.00033 0.00527 0.00640 0.01166 2.06751 D51 -1.07154 0.00048 0.00766 0.00832 0.01598 -1.05556 D52 -2.11764 -0.00008 0.00549 0.00621 0.01170 -2.10594 D53 1.03816 0.00008 0.00788 0.00813 0.01601 1.05417 D54 1.00679 -0.00028 -0.00572 0.00051 -0.00521 1.00158 D55 3.10202 -0.00030 -0.00552 0.00058 -0.00494 3.09708 D56 -1.09028 -0.00021 -0.00457 0.00065 -0.00392 -1.09419 D57 -1.14177 0.00009 -0.00031 -0.00265 -0.00296 -1.14473 D58 0.95346 0.00007 -0.00011 -0.00258 -0.00269 0.95077 D59 3.04435 0.00017 0.00084 -0.00251 -0.00167 3.04268 D60 3.08126 0.00003 -0.00272 -0.00089 -0.00360 3.07766 D61 -1.10670 0.00001 -0.00251 -0.00082 -0.00333 -1.11003 D62 0.98419 0.00011 -0.00156 -0.00074 -0.00231 0.98188 D63 2.39525 -0.00018 -0.00079 -0.00353 -0.00433 2.39092 D64 -0.78522 0.00008 0.00860 -0.00704 0.00157 -0.78365 D65 -1.73358 -0.00006 -0.00424 -0.00145 -0.00569 -1.73927 D66 1.36913 0.00021 0.00516 -0.00495 0.00021 1.36934 D67 0.33426 0.00003 -0.00116 -0.00302 -0.00419 0.33008 D68 -2.84621 0.00029 0.00824 -0.00653 0.00171 -2.84450 D69 -0.01102 -0.00011 -0.00057 -0.00118 -0.00175 -0.01277 D70 -3.13851 -0.00009 -0.00029 -0.00068 -0.00097 -3.13948 D71 3.10625 -0.00001 -0.00042 -0.00030 -0.00072 3.10553 D72 -0.02124 0.00001 -0.00014 0.00020 0.00006 -0.02118 D73 2.84346 0.00003 -0.00031 0.00077 0.00046 2.84392 D74 -0.30080 0.00002 -0.00065 0.00080 0.00015 -0.30064 D75 -0.31294 0.00000 -0.00059 0.00024 -0.00036 -0.31329 D76 2.82599 0.00000 -0.00094 0.00027 -0.00067 2.82533 D77 3.12784 -0.00001 -0.00086 0.00025 -0.00061 3.12723 D78 -0.03145 -0.00004 -0.00151 0.00006 -0.00145 -0.03290 D79 -0.01112 -0.00001 -0.00052 0.00021 -0.00031 -0.01142 D80 3.11278 -0.00003 -0.00117 0.00002 -0.00115 3.11164 D81 -3.13109 0.00001 0.00088 -0.00017 0.00071 -3.13039 D82 0.00309 0.00003 0.00129 -0.00008 0.00121 0.00430 D83 0.00789 0.00001 0.00054 -0.00014 0.00040 0.00830 D84 -3.14111 0.00003 0.00095 -0.00005 0.00091 -3.14020 D85 0.00668 -0.00001 0.00001 -0.00012 -0.00011 0.00657 D86 3.13922 -0.00001 -0.00008 -0.00020 -0.00029 3.13893 D87 -3.11742 0.00002 0.00066 0.00007 0.00073 -3.11669 D88 0.01512 0.00002 0.00057 -0.00001 0.00056 0.01567 D89 3.13955 0.00002 0.00065 -0.00013 0.00052 3.14007 D90 0.00108 0.00001 0.00048 -0.00004 0.00045 0.00153 D91 0.00699 0.00002 0.00073 -0.00005 0.00068 0.00767 D92 -3.13149 0.00002 0.00056 0.00004 0.00061 -3.13088 D93 3.14046 -0.00001 -0.00063 0.00020 -0.00042 3.14004 D94 0.00206 -0.00003 -0.00080 -0.00000 -0.00080 0.00126 D95 -0.00426 -0.00001 -0.00046 0.00011 -0.00035 -0.00461 D96 3.14052 -0.00002 -0.00063 -0.00010 -0.00073 3.13980 D97 -0.00030 -0.00000 -0.00006 -0.00002 -0.00008 -0.00038 D98 -3.13445 -0.00002 -0.00046 -0.00011 -0.00057 -3.13502 D99 3.13809 0.00001 0.00011 0.00019 0.00030 3.13839 D100 0.00395 -0.00001 -0.00029 0.00009 -0.00020 0.00375 D101 -3.12621 0.00003 0.00077 0.00070 0.00147 -3.12474 D102 0.01332 0.00003 -0.00005 0.00091 0.00087 0.01418 D103 0.00191 -0.00011 -0.00150 -0.00111 -0.00262 -0.00071 D104 3.14144 -0.00011 -0.00232 -0.00091 -0.00322 3.13822 D105 -0.01352 0.00008 -0.00050 0.00094 0.00044 -0.01308 D106 3.12562 -0.00005 -0.00122 -0.00057 -0.00179 3.12383 D107 -3.14139 0.00023 0.00181 0.00280 0.00461 -3.13678 D108 -0.00225 0.00011 0.00109 0.00129 0.00238 0.00013 D109 3.14090 0.00005 0.00073 0.00050 0.00123 -3.14105 D110 -0.00043 0.00004 0.00099 0.00016 0.00115 0.00072 D111 0.00139 0.00005 0.00155 0.00029 0.00184 0.00323 D112 -3.13994 0.00004 0.00181 -0.00005 0.00176 -3.13818 D113 3.14100 0.00003 0.00031 0.00035 0.00066 -3.14152 D114 -0.00021 -0.00003 -0.00027 -0.00035 -0.00062 -0.00083 D115 -0.00086 0.00004 0.00005 0.00069 0.00074 -0.00011 D116 3.14112 -0.00002 -0.00053 -0.00001 -0.00054 3.14058 D117 0.00057 -0.00005 -0.00050 -0.00054 -0.00103 -0.00046 D118 -3.13998 -0.00008 -0.00051 -0.00103 -0.00154 -3.14152 D119 -3.14141 0.00001 0.00010 0.00017 0.00027 -3.14114 D120 0.00122 -0.00002 0.00008 -0.00032 -0.00024 0.00099 D121 3.14019 -0.00015 -0.00079 -0.00196 -0.00275 3.13744 D122 0.00101 -0.00003 -0.00009 -0.00047 -0.00055 0.00046 D123 -0.00242 -0.00012 -0.00078 -0.00148 -0.00226 -0.00468 D124 3.14159 0.00000 -0.00007 0.00001 -0.00006 3.14153 Item Value Threshold Converged? Maximum Force 0.001456 0.000002 NO RMS Force 0.000267 0.000001 NO Maximum Displacement 0.118466 0.000006 NO RMS Displacement 0.030003 0.000004 NO Predicted change in Energy=-5.808857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977053 7.909143 6.658972 2 9 0 -2.005429 10.821007 2.830200 3 9 0 2.336836 9.404943 -0.081589 4 8 0 1.089056 8.422854 4.440932 5 7 0 1.132631 11.182184 5.096906 6 7 0 2.123607 10.900650 5.972836 7 7 0 2.745369 12.570803 4.586808 8 7 0 -0.485718 7.382875 6.490090 9 7 0 3.763143 4.272342 12.011496 10 6 0 3.063165 11.756578 5.626858 11 6 0 1.525951 12.176420 4.280934 12 6 0 -0.100909 10.425153 5.107117 13 6 0 -0.055434 9.190863 4.167018 14 6 0 -1.346217 8.330561 4.366325 15 6 0 -1.357173 7.108682 3.437137 16 6 0 -1.470021 7.872082 5.796597 17 6 0 -2.194395 7.218512 8.024997 18 6 0 -0.872075 7.012667 7.763896 19 6 0 2.982283 4.738986 11.296467 20 6 0 0.122873 6.436619 8.686033 21 6 0 -0.117865 6.377241 10.062647 22 6 0 0.813395 5.819748 10.920711 23 6 0 2.013299 5.316101 10.410069 24 6 0 2.269007 5.378615 9.038018 25 6 0 1.328859 5.935199 8.187543 26 6 0 0.056873 9.655637 2.718547 27 6 0 1.162708 9.308925 1.946697 28 6 0 1.258606 9.755538 0.640413 29 6 0 0.289379 10.547258 0.051219 30 6 0 -0.818818 10.901224 0.810108 31 6 0 -0.911768 10.452909 2.114154 32 1 0 4.009969 11.801127 6.146164 33 1 0 0.897688 12.577542 3.498875 34 1 0 0.950060 8.004399 5.311227 35 1 0 -2.207603 8.960388 4.134626 36 1 0 -2.746336 6.987745 8.923191 37 1 0 -1.034226 6.785421 10.473503 38 1 0 0.620896 5.779509 11.986418 39 1 0 3.200497 4.989191 8.644003 40 1 0 1.522169 5.979231 7.123032 41 1 0 1.942899 8.693767 2.373485 42 1 0 0.404455 10.875885 -0.974422 43 1 0 -1.611507 11.518953 0.405417 44 1 0 -0.923229 11.083540 4.827110 45 1 0 -0.248686 10.099611 6.136078 46 1 0 -0.468707 6.498924 3.608207 47 1 0 -2.242547 6.496763 3.621992 48 1 0 -1.369320 7.418696 2.390897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907393 0.000000 3 F 8.712634 5.416550 0.000000 4 O 4.660133 4.233371 4.793187 0.000000 5 N 5.481090 3.887908 5.605846 2.836565 0.000000 6 N 5.952867 5.189552 6.240086 3.091359 1.352238 7 N 7.666227 5.358875 5.655395 4.468795 2.188466 8 N 2.551907 5.246434 7.432532 2.785771 4.358299 9 N 9.343771 12.667187 13.214410 9.038303 10.123095 10 C 7.235486 5.864063 6.216438 4.051819 2.082724 11 C 6.643927 4.051224 5.231655 3.782291 1.344997 12 C 4.124411 2.994703 5.822894 2.422606 1.447350 13 C 4.048271 2.871748 4.880517 1.405248 2.498309 14 C 2.844899 2.999428 5.873935 2.438163 3.848401 15 C 3.693910 3.817062 5.594636 2.952743 5.054441 16 C 1.736723 4.216910 7.169023 2.947890 4.268506 17 C 1.719171 6.324524 9.540926 5.007696 5.945883 18 C 2.540759 6.334770 8.807481 4.108133 5.340089 19 C 8.189623 11.556207 12.314540 8.009591 9.130748 20 C 3.985830 7.618616 9.517550 4.785345 6.035050 21 C 4.701774 8.695876 10.867293 6.102858 7.022094 22 C 6.074165 9.920420 11.671550 6.988540 7.923025 23 C 6.760044 10.193556 11.264909 6.792403 7.963429 24 C 6.291627 9.296636 9.969109 5.638518 7.106696 25 C 4.977334 7.980584 9.024061 4.503668 6.092732 26 C 5.270853 2.371422 3.619647 2.356218 3.023937 27 C 6.426706 3.619953 2.345578 2.647972 3.665218 28 C 7.587689 4.072384 1.344167 4.030972 4.680974 29 C 7.828897 3.614390 2.348319 4.941877 5.154917 30 C 6.915181 2.344195 3.604461 4.792200 4.718445 31 C 5.602813 1.358054 4.058688 3.679445 3.688932 32 H 8.014299 6.938391 6.879387 4.780405 3.124597 33 H 6.840598 3.458415 4.995623 4.264449 2.134462 34 H 4.153035 4.777415 5.741701 0.975622 3.190233 35 H 2.840685 2.281295 6.214984 3.354210 4.125473 36 H 2.455380 7.236531 10.619206 6.071278 6.876057 37 H 4.425831 8.697660 11.385777 6.601623 7.275616 38 H 6.772168 10.777320 12.717115 8.008796 8.770185 39 H 7.115377 9.742282 9.817369 5.823576 7.430419 40 H 4.917611 7.369881 8.019086 3.654113 5.597110 41 H 6.571678 4.508107 2.586184 2.253170 3.777006 42 H 8.860296 4.503964 2.587454 5.984320 6.122506 43 H 7.348632 2.553795 4.505067 5.758840 5.445528 44 H 4.201275 2.286423 6.127074 3.358225 2.075833 45 H 3.537733 3.812531 6.769555 2.733969 2.039578 46 H 4.193767 4.652656 5.470888 2.611812 5.168504 47 H 3.428930 4.402528 6.568468 3.934472 5.959897 48 H 4.587135 3.489032 4.877905 3.354786 5.267456 6 7 8 9 10 6 N 0.000000 7 N 2.257669 0.000000 8 N 4.410315 6.401328 0.000000 9 N 9.115259 11.181516 7.629820 0.000000 10 C 1.317225 1.358551 5.698160 9.862421 0.000000 11 C 2.201662 1.317602 5.648474 11.280118 2.085858 12 C 2.433935 3.602198 3.363949 10.022895 3.471915 13 C 3.306444 4.409616 2.975001 10.015448 4.294145 14 C 4.607160 5.896553 2.479707 10.051036 5.724438 15 C 5.737998 6.927291 3.186713 10.381815 6.777699 16 C 4.702920 6.427369 1.299658 8.886456 5.972261 17 C 6.034456 8.054156 2.302723 7.750119 7.347589 18 C 5.224789 7.353411 1.381632 6.858332 6.523629 19 C 8.188069 10.315668 6.489872 1.157050 9.022062 20 C 5.593920 7.830028 2.467376 5.384642 6.804839 21 C 6.497075 8.748893 3.729582 4.826058 7.663710 22 C 7.212051 9.456616 4.874573 3.505037 8.266335 23 C 7.133610 9.331505 5.087521 2.591516 8.090801 24 C 6.317385 8.471585 4.254116 3.506829 7.276339 25 C 5.494748 7.681342 2.875726 4.828400 6.591917 26 C 4.051154 4.383674 4.436709 11.361126 4.680814 27 C 4.434717 4.484959 5.202826 11.551173 4.811063 28 C 5.522159 5.070524 6.549115 12.870107 5.667912 29 C 6.209254 5.540595 7.216173 13.945961 6.343823 30 C 5.942359 5.454758 6.689688 13.798823 6.245198 31 C 4.929849 4.896340 5.362410 12.570265 5.462485 32 H 2.097442 2.150164 6.312721 9.547023 1.080787 33 H 3.230376 2.144194 6.151890 12.233229 3.145089 34 H 3.194247 4.959835 1.958946 8.169167 4.317833 35 H 5.089500 6.145852 3.316872 10.939499 6.150320 36 H 6.908818 8.951735 3.344623 7.699634 8.207185 37 H 6.867534 9.077949 4.065144 5.629896 8.061699 38 H 8.040361 10.265928 5.831381 3.485096 9.062784 39 H 6.575726 8.610970 4.894614 3.488617 7.410772 40 H 5.089700 7.167808 2.530304 5.642031 6.163679 41 H 4.225910 4.535875 4.956113 10.758881 4.606543 42 H 7.156849 6.267368 8.289298 14.950639 7.170861 43 H 6.732721 6.129664 7.442969 14.700383 7.012308 44 H 3.260268 3.965893 4.080667 10.953077 4.121155 45 H 2.509200 4.179879 2.749940 9.196324 3.738075 46 H 5.629099 6.939427 3.014449 9.668582 6.647706 47 H 6.632043 7.918594 3.478164 10.554625 7.735355 48 H 6.095477 6.949597 4.193497 11.348905 6.995398 11 12 13 14 15 11 C 0.000000 12 C 2.529069 0.000000 13 C 3.380430 1.552201 0.000000 14 C 4.800758 2.546936 1.563958 0.000000 15 C 5.891211 3.919951 2.561782 1.535089 0.000000 16 C 5.458975 2.977923 2.528986 1.507053 2.482452 17 C 7.241536 4.814484 4.832114 3.916879 4.664919 18 C 6.674272 4.392976 4.283570 3.674935 4.354927 19 C 10.327344 8.952464 8.937336 8.925367 9.285225 20 C 7.370131 5.363499 5.295200 4.940153 5.494826 21 C 8.352294 6.398684 6.532902 6.145925 6.779991 22 C 9.219634 7.472856 7.598134 7.343574 7.897885 23 C 9.212371 7.661174 7.633421 7.543219 7.949541 24 C 8.330194 6.821733 6.607791 6.603677 6.892908 25 C 7.365682 5.629649 5.355393 5.243614 5.581952 26 C 3.309621 2.514422 1.525351 2.537648 3.000479 27 C 3.715257 3.582032 2.535278 3.620291 3.662278 28 C 4.380129 4.716790 3.805588 4.764250 4.655084 29 C 4.698273 5.072410 4.347241 5.119478 5.098958 30 C 4.378435 4.382502 3.844078 4.419631 4.644834 31 C 3.688889 3.100982 2.557405 3.124961 3.623882 32 H 3.128941 4.457830 5.220919 6.625812 7.626538 33 H 1.080384 2.866430 3.581125 4.881028 5.915796 34 H 4.335771 2.646932 1.930784 2.504418 3.104488 35 H 4.929878 2.743981 2.164717 1.091949 2.153726 36 H 8.168558 5.777238 5.892017 4.952627 5.660494 37 H 8.600308 6.551094 6.820260 6.307331 7.051188 38 H 10.055550 8.332335 8.557908 8.273042 8.875228 39 H 8.573023 7.277261 6.949714 7.080670 7.237130 40 H 6.817821 5.144368 4.641274 4.621236 4.811662 41 H 3.992628 3.827217 2.730787 3.862850 3.812391 42 H 5.528825 6.119123 5.430027 6.169854 6.062755 43 H 5.029466 5.058091 4.689457 5.091661 5.357844 44 H 2.737002 1.089994 2.184266 2.823143 4.233182 45 H 3.302125 1.089301 2.177239 2.732424 4.178359 46 H 6.055178 4.218682 2.780216 2.167870 1.091074 47 H 6.847940 4.714282 3.512647 2.172614 1.092018 48 H 5.881392 4.245645 2.832222 2.175855 1.091272 16 17 18 19 20 16 C 0.000000 17 C 2.432620 0.000000 18 C 2.228542 1.363480 0.000000 19 C 7.738725 6.606706 5.701294 0.000000 20 C 3.598153 2.533388 1.473800 4.227594 0.000000 21 C 4.718269 3.028487 2.501370 3.717137 1.398767 22 C 5.973492 4.403238 3.772180 2.452205 2.418912 23 C 6.320655 5.197348 4.266842 1.434466 2.793129 24 C 5.541166 4.932889 3.762965 2.453259 2.418504 25 C 4.159551 3.753216 2.486869 3.718891 1.397969 26 C 3.871287 6.258290 5.770943 10.310780 6.780657 27 C 4.880319 7.251600 6.576698 10.564724 7.399328 28 C 6.130175 8.537669 7.925096 11.903291 8.777078 29 C 6.577342 8.990596 8.563159 12.939990 9.564783 30 C 5.870676 8.216398 7.967363 12.743048 9.102179 31 C 4.531302 6.858901 6.614864 11.494669 7.771142 32 H 6.752029 7.938798 7.027145 8.800886 7.094956 33 H 5.746906 7.665897 7.231204 11.251264 8.075759 34 H 2.471818 4.227265 3.212366 7.114489 3.812019 35 H 2.119099 4.262545 4.329994 9.800362 5.702265 36 H 3.490934 1.079187 2.203960 6.595940 2.931270 37 H 4.821224 2.743856 2.723950 4.582303 2.157682 38 H 6.860371 5.068477 4.645356 2.671117 3.401818 39 H 6.183246 5.870086 4.631941 2.673160 3.401262 40 H 3.780941 4.020225 2.685348 4.592135 2.147139 41 H 4.903151 7.157735 6.309255 9.815305 6.946615 42 H 7.640889 10.055841 9.639096 13.959994 10.635354 43 H 6.510338 8.768782 8.660288 13.626658 9.869487 44 H 3.398875 5.175016 5.019894 9.867065 6.130211 45 H 2.562966 3.956581 3.545086 8.112033 4.478598 46 H 2.770784 4.796232 4.206707 8.609068 5.112549 47 H 2.686485 4.462028 4.393144 9.449136 5.589573 48 H 3.437222 5.697710 5.411214 10.267739 6.543688 21 22 23 24 25 21 C 0.000000 22 C 1.383589 0.000000 23 C 2.405946 1.397921 0.000000 24 C 2.782855 2.420317 1.397075 0.000000 25 C 2.409238 2.783745 2.406525 1.384548 0.000000 26 C 8.044515 9.086355 9.045368 7.944946 6.735689 27 C 8.723720 9.634796 9.396532 8.182791 7.096322 28 C 10.103764 11.016949 10.757524 9.523557 8.459260 29 C 10.852814 11.864645 11.732121 10.554447 9.410173 30 C 10.323141 11.432839 11.461838 10.379421 9.148795 31 C 8.967714 10.099396 10.186511 9.154544 7.894058 32 H 7.861069 8.294051 8.013934 7.255511 6.764961 33 H 9.086154 10.037855 10.086512 9.186249 8.141881 34 H 5.134599 6.021436 5.861366 4.745876 3.563463 35 H 6.795666 8.064799 8.395118 7.544030 6.171260 36 H 2.929153 4.245703 5.259213 5.268411 4.272733 37 H 1.084034 2.132187 3.383833 3.866662 3.395977 38 H 2.145681 1.083701 2.153696 3.401478 3.867416 39 H 3.866621 3.401687 2.152974 1.083776 2.146234 40 H 3.389611 3.866543 3.389036 2.141420 1.082816 41 H 8.290733 9.087949 8.717813 7.450676 6.464519 42 H 11.930109 12.931586 12.771304 11.573482 10.450191 43 H 11.042203 12.203789 12.316965 11.282018 10.019258 44 H 7.085811 8.237435 8.547279 7.776136 6.547505 45 H 5.412125 6.506762 6.801878 6.086694 4.903007 46 H 6.465113 7.455050 7.336535 6.183285 4.951701 47 H 6.783111 7.941563 8.098405 7.137066 5.823619 48 H 7.842609 8.948665 8.953778 7.847520 6.563690 26 27 28 29 30 26 C 0.000000 27 C 1.392420 0.000000 28 C 2.402662 1.383848 0.000000 29 C 2.822001 2.426728 1.383247 0.000000 30 C 2.441406 2.784546 2.378463 1.388994 0.000000 31 C 1.392552 2.374909 2.714546 2.389007 1.382086 32 H 5.654967 5.652742 6.485963 7.250057 7.252620 33 H 3.139015 3.628134 4.032961 4.047027 3.603595 34 H 3.200993 3.614840 4.997818 5.879652 5.637428 35 H 2.759801 4.033300 4.985619 5.042548 4.092431 36 H 7.312539 8.327063 9.607530 10.029834 9.211555 37 H 8.340742 9.159750 10.524654 11.159183 10.505591 38 H 10.061606 10.655813 12.039407 12.856528 12.377991 39 H 8.171237 8.225971 9.515590 10.639674 10.605515 40 H 5.921362 6.165267 7.506950 8.508653 8.340218 41 H 2.145077 1.081326 2.144564 3.400364 3.865759 42 H 3.904848 3.400477 2.142998 1.083133 2.163698 43 H 3.406759 3.867303 3.376744 2.164027 1.083383 44 H 2.728653 3.974566 4.904327 4.956526 4.022492 45 H 3.459768 4.490895 5.708997 6.124983 5.416049 46 H 3.321530 3.649416 4.732541 5.442046 5.228019 47 H 4.010240 4.723413 5.636267 5.963856 5.415993 48 H 2.673067 3.190838 3.928234 4.244205 3.863929 31 32 33 34 35 31 C 0.000000 32 H 6.503714 0.000000 33 H 3.115390 4.158996 0.000000 34 H 4.436539 4.947253 4.919451 0.000000 35 H 2.826502 7.125608 4.809451 3.502733 0.000000 36 H 7.857225 8.748039 8.599299 5.267183 5.206909 37 H 9.129304 8.326289 9.269650 5.663250 6.803577 38 H 11.029566 9.047336 10.877880 7.043910 8.931351 39 H 9.455256 7.300474 9.452954 5.026266 8.084085 40 H 7.143297 6.406083 7.553953 2.776914 5.632855 41 H 3.363177 5.306748 4.176443 3.176678 4.516566 42 H 3.383881 8.034833 4.811372 6.931990 6.049326 43 H 2.132103 8.039700 4.121426 6.555965 4.561643 44 H 2.785311 5.156673 2.704069 3.636577 2.576223 45 H 4.091500 4.586001 3.795940 2.550938 3.023408 46 H 4.249999 7.390069 6.231259 2.679483 3.059359 47 H 4.437977 8.579142 6.844860 3.913977 2.516637 48 H 3.080972 7.889518 5.742877 3.775036 2.473888 36 37 38 39 40 36 H 0.000000 37 H 2.318561 0.000000 38 H 4.709719 2.457682 0.000000 39 H 6.279888 4.950393 4.295425 0.000000 40 H 4.741076 4.290775 4.950223 2.471906 0.000000 41 H 8.233959 8.838289 10.131588 7.390861 5.486703 42 H 11.090890 12.241596 13.928506 11.618309 9.528654 43 H 9.714533 11.140284 13.116571 11.561465 9.253906 44 H 6.072655 7.097035 9.042830 8.289444 6.107798 45 H 4.867234 5.514906 7.324339 6.656046 4.592117 46 H 5.803067 6.894504 8.479340 6.411052 4.072795 47 H 5.347670 6.963230 8.870027 7.557784 5.167030 48 H 6.689750 8.114299 9.935891 8.117085 5.729386 41 42 43 44 45 41 H 0.000000 42 H 4.282164 0.000000 43 H 4.948612 2.526182 0.000000 44 H 4.466092 5.955135 4.496073 0.000000 45 H 4.575647 7.182507 6.059066 1.771023 0.000000 46 H 3.486792 6.396928 6.063377 4.765608 4.404939 47 H 4.889126 6.878252 5.997246 4.922543 4.824586 48 H 3.549212 5.140409 4.562115 4.423258 4.740202 46 47 48 46 H 0.000000 47 H 1.773895 0.000000 48 H 1.771702 1.768638 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308493 0.0724212 0.0653374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0825671339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-3235.chk" B after Tr= -0.008794 0.000827 0.001907 Rot= 1.000000 0.000084 -0.000167 0.000089 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3108. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2740 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2408 2206. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76825499 A.U. after 10 cycles NFock= 10 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 -0.000040148 0.000076844 -0.000050442 2 9 -0.000210762 -0.000100613 0.000040799 3 9 -0.000260211 0.000087856 0.000139358 4 8 -0.000469381 -0.000086956 0.000366010 5 7 -0.000230053 -0.000480721 0.000134908 6 7 -0.000041403 0.000014733 -0.000099088 7 7 -0.000243921 -0.000170897 0.000026867 8 7 0.000063137 0.000068778 -0.000164936 9 7 -0.000167312 0.000073918 -0.000090399 10 6 0.000037194 0.000108767 -0.000056533 11 6 0.000229073 0.000267650 0.000090257 12 6 0.000235326 0.000118564 0.000050622 13 6 0.000085890 0.000028555 0.000080512 14 6 0.000261903 0.000075729 0.000047071 15 6 -0.000006205 -0.000002920 0.000041993 16 6 -0.000020787 -0.000120599 0.000034878 17 6 -0.000024414 0.000049288 0.000010919 18 6 0.000123851 -0.000047480 -0.000116462 19 6 0.000283197 -0.000130039 0.000143762 20 6 0.000063993 -0.000007450 -0.000007133 21 6 0.000102097 -0.000066855 -0.000137641 22 6 0.000033121 0.000008856 -0.000220711 23 6 0.000000757 -0.000014928 0.000073371 24 6 -0.000213423 0.000071222 0.000112070 25 6 -0.000118298 0.000040745 0.000055557 26 6 0.000000855 -0.000041229 -0.000110699 27 6 -0.000041320 -0.000079214 -0.000015472 28 6 0.000244451 -0.000060083 -0.000198998 29 6 0.000039632 -0.000016693 -0.000012709 30 6 0.000008217 -0.000026564 0.000042623 31 6 0.000100979 0.000054713 -0.000073722 32 1 -0.000001372 0.000002981 -0.000004615 33 1 0.000025444 -0.000003798 -0.000088158 34 1 0.000128132 0.000088737 -0.000123424 35 1 -0.000071867 0.000190894 -0.000102431 36 1 0.000013379 0.000001358 -0.000014572 37 1 -0.000036285 0.000043890 -0.000017234 38 1 0.000063932 -0.000028584 0.000019142 39 1 0.000016517 -0.000005907 0.000057277 40 1 -0.000043076 0.000042863 -0.000018971 41 1 -0.000005191 0.000057252 0.000037673 42 1 0.000028871 -0.000016564 0.000015538 43 1 -0.000029555 0.000002324 0.000024091 44 1 0.000019000 0.000008991 -0.000053588 45 1 0.000025764 -0.000048615 0.000114437 46 1 0.000018630 0.000024146 -0.000007140 47 1 -0.000016692 -0.000050025 0.000012017 48 1 0.000038334 -0.000002919 0.000013326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480721 RMS 0.000116642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482710 RMS 0.000093903 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= -5.51D-05 DEPred=-5.81D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 4.2426D-01 2.5329D-01 Trust test= 9.49D-01 RLast= 8.44D-02 DXMaxT set to 2.53D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00303 0.00637 0.00841 0.00885 Eigenvalues --- 0.01096 0.01114 0.01269 0.01531 0.01623 Eigenvalues --- 0.01650 0.01690 0.01765 0.01811 0.01980 Eigenvalues --- 0.02084 0.02125 0.02132 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02218 0.02224 0.02238 Eigenvalues --- 0.02243 0.02246 0.02262 0.02264 0.02273 Eigenvalues --- 0.02282 0.02297 0.02302 0.02385 0.02483 Eigenvalues --- 0.02541 0.02574 0.03084 0.04179 0.04484 Eigenvalues --- 0.04983 0.05369 0.05377 0.05559 0.05609 Eigenvalues --- 0.05876 0.06647 0.07521 0.09590 0.12728 Eigenvalues --- 0.15708 0.15915 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16137 0.16880 Eigenvalues --- 0.17419 0.18930 0.20791 0.21983 0.22044 Eigenvalues --- 0.22375 0.22881 0.23105 0.23511 0.23685 Eigenvalues --- 0.23808 0.23965 0.24598 0.24747 0.24987 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25163 Eigenvalues --- 0.25947 0.26378 0.27633 0.28973 0.29457 Eigenvalues --- 0.30749 0.31002 0.32876 0.34518 0.34584 Eigenvalues --- 0.34662 0.34714 0.34884 0.35020 0.35246 Eigenvalues --- 0.35470 0.35519 0.35533 0.35577 0.35616 Eigenvalues --- 0.35649 0.35739 0.35867 0.35915 0.36101 Eigenvalues --- 0.37285 0.38571 0.40277 0.42168 0.42786 Eigenvalues --- 0.43348 0.43503 0.44577 0.46012 0.46063 Eigenvalues --- 0.46918 0.47082 0.47190 0.47225 0.47430 Eigenvalues --- 0.48228 0.48380 0.48582 0.50120 0.51920 Eigenvalues --- 0.52363 0.53163 0.54076 0.56140 0.59697 Eigenvalues --- 0.63099 0.65054 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.82720155D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73635 0.21848 0.00108 -0.18355 0.22763 Iteration 1 RMS(Cart)= 0.01076699 RMS(Int)= 0.00002118 Iteration 2 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28193 -0.00006 0.00015 -0.00039 -0.00024 3.28169 R2 3.24876 0.00005 0.00016 0.00008 0.00023 3.24899 R3 2.56635 0.00016 0.00016 0.00014 0.00030 2.56665 R4 2.54011 -0.00031 -0.00046 -0.00008 -0.00054 2.53957 R5 2.65553 -0.00023 -0.00043 -0.00003 -0.00046 2.65508 R6 1.84366 -0.00017 -0.00021 0.00000 -0.00021 1.84345 R7 2.55536 -0.00007 -0.00020 -0.00011 -0.00031 2.55505 R8 2.54168 0.00017 0.00044 0.00001 0.00045 2.54212 R9 2.73510 -0.00033 -0.00045 -0.00042 -0.00087 2.73423 R10 2.48920 0.00003 -0.00005 0.00007 0.00003 2.48922 R11 2.56729 -0.00011 -0.00004 -0.00016 -0.00020 2.56709 R12 2.48991 -0.00025 -0.00056 -0.00010 -0.00066 2.48925 R13 2.45600 -0.00016 -0.00007 -0.00012 -0.00019 2.45581 R14 2.61091 -0.00016 -0.00005 -0.00031 -0.00036 2.61054 R15 2.18651 -0.00020 -0.00007 -0.00009 -0.00016 2.18635 R16 2.04239 -0.00000 -0.00008 0.00000 -0.00008 2.04231 R17 2.04163 0.00005 0.00003 0.00009 0.00012 2.04175 R18 2.93323 -0.00008 0.00016 -0.00062 -0.00046 2.93277 R19 2.05979 0.00000 0.00009 0.00013 0.00022 2.06002 R20 2.05848 0.00012 0.00001 0.00036 0.00037 2.05885 R21 2.95545 -0.00047 0.00041 -0.00167 -0.00126 2.95419 R22 2.88249 0.00005 -0.00022 0.00020 -0.00002 2.88248 R23 2.90090 -0.00001 -0.00002 0.00004 0.00002 2.90092 R24 2.84792 -0.00034 0.00019 -0.00108 -0.00090 2.84702 R25 2.06348 0.00019 0.00014 0.00023 0.00037 2.06385 R26 2.06183 0.00000 -0.00005 0.00006 0.00001 2.06184 R27 2.06362 0.00004 0.00007 0.00010 0.00016 2.06378 R28 2.06220 -0.00001 0.00001 -0.00010 -0.00009 2.06212 R29 2.57660 0.00010 -0.00004 0.00021 0.00017 2.57677 R30 2.03937 -0.00002 -0.00004 -0.00004 -0.00008 2.03929 R31 2.78508 -0.00004 0.00002 -0.00010 -0.00008 2.78500 R32 2.71075 0.00013 0.00011 0.00026 0.00038 2.71113 R33 2.64329 -0.00016 -0.00014 -0.00024 -0.00039 2.64290 R34 2.64178 -0.00022 -0.00015 -0.00039 -0.00054 2.64124 R35 2.61460 0.00003 0.00001 0.00010 0.00011 2.61471 R36 2.04853 0.00004 0.00005 0.00006 0.00012 2.04864 R37 2.64169 -0.00014 -0.00012 -0.00026 -0.00038 2.64131 R38 2.04790 0.00001 0.00002 -0.00000 0.00001 2.04791 R39 2.64009 -0.00011 -0.00010 -0.00018 -0.00028 2.63981 R40 2.61642 0.00005 0.00002 0.00014 0.00016 2.61658 R41 2.04804 -0.00000 0.00000 -0.00004 -0.00003 2.04801 R42 2.04623 0.00001 0.00000 0.00004 0.00004 2.04627 R43 2.63129 -0.00002 -0.00009 -0.00003 -0.00012 2.63117 R44 2.63154 0.00001 -0.00002 0.00005 0.00003 2.63157 R45 2.61509 0.00003 0.00004 -0.00001 0.00003 2.61513 R46 2.04341 -0.00002 0.00003 -0.00005 -0.00002 2.04339 R47 2.61396 -0.00004 0.00005 -0.00015 -0.00009 2.61386 R48 2.62482 0.00005 0.00002 0.00013 0.00015 2.62497 R49 2.04682 -0.00002 -0.00001 -0.00005 -0.00005 2.04677 R50 2.61176 -0.00005 -0.00003 -0.00007 -0.00010 2.61167 R51 2.04730 0.00001 0.00002 0.00002 0.00004 2.04734 A1 1.56173 -0.00017 -0.00000 -0.00058 -0.00058 1.56116 A2 1.86738 0.00016 0.00042 0.00118 0.00160 1.86898 A3 1.90983 -0.00006 0.00017 0.00005 0.00022 1.91006 A4 2.10728 0.00008 -0.00062 0.00060 -0.00002 2.10726 A5 2.26549 -0.00002 0.00044 -0.00061 -0.00017 2.26532 A6 1.78984 0.00000 -0.00058 -0.00009 -0.00068 1.78916 A7 1.78730 0.00008 -0.00039 0.00001 -0.00038 1.78693 A8 1.96170 -0.00008 0.00028 -0.00049 -0.00020 1.96150 A9 2.00829 -0.00002 0.00069 0.00006 0.00074 2.00903 A10 2.12403 0.00002 -0.00033 -0.00003 -0.00037 2.12366 A11 2.15084 0.00001 -0.00036 -0.00002 -0.00037 2.15047 A12 1.92950 0.00000 0.00011 -0.00003 0.00009 1.92959 A13 2.14546 0.00004 0.00009 0.00026 0.00035 2.14581 A14 2.20818 -0.00004 -0.00020 -0.00023 -0.00043 2.20775 A15 1.96782 -0.00004 0.00021 -0.00002 0.00019 1.96801 A16 1.90205 0.00001 0.00039 -0.00032 0.00006 1.90212 A17 1.85313 -0.00001 -0.00062 0.00016 -0.00045 1.85268 A18 1.92499 0.00001 -0.00006 -0.00004 -0.00010 1.92489 A19 1.91605 -0.00000 -0.00012 -0.00017 -0.00030 1.91575 A20 1.89740 0.00003 0.00020 0.00042 0.00061 1.89801 A21 1.91814 -0.00014 0.00022 -0.00076 -0.00054 1.91760 A22 1.92485 -0.00002 0.00086 -0.00144 -0.00057 1.92428 A23 1.86676 0.00013 -0.00078 0.00146 0.00068 1.86744 A24 1.91352 0.00004 0.00052 -0.00096 -0.00043 1.91309 A25 1.91239 0.00018 0.00004 0.00107 0.00111 1.91350 A26 1.92772 -0.00020 -0.00090 0.00069 -0.00021 1.92751 A27 1.94615 0.00015 -0.00017 0.00033 0.00016 1.94630 A28 1.93488 -0.00027 0.00134 -0.00334 -0.00200 1.93288 A29 1.88256 -0.00002 -0.00061 0.00077 0.00017 1.88273 A30 1.90893 -0.00001 -0.00002 -0.00072 -0.00073 1.90819 A31 1.90185 -0.00002 -0.00027 0.00137 0.00110 1.90295 A32 1.88814 0.00017 -0.00031 0.00173 0.00142 1.88956 A33 1.92209 -0.00004 -0.00026 -0.00011 -0.00036 1.92173 A34 1.92767 0.00004 0.00029 0.00014 0.00042 1.92809 A35 1.93294 -0.00000 -0.00012 0.00014 0.00002 1.93296 A36 1.89706 -0.00000 0.00015 -0.00016 -0.00001 1.89705 A37 1.89457 -0.00001 -0.00014 -0.00018 -0.00032 1.89425 A38 1.88858 0.00001 0.00010 0.00016 0.00026 1.88883 A39 1.98260 0.00022 -0.00019 0.00084 0.00065 1.98325 A40 2.13655 0.00027 -0.00046 0.00124 0.00078 2.13732 A41 2.16362 -0.00048 0.00059 -0.00193 -0.00134 2.16228 A42 1.92837 0.00004 0.00006 0.00029 0.00035 1.92872 A43 2.11109 -0.00002 0.00016 -0.00029 -0.00013 2.11096 A44 2.24350 -0.00003 -0.00023 0.00002 -0.00021 2.24329 A45 1.99029 -0.00002 -0.00015 -0.00007 -0.00022 1.99007 A46 2.08611 -0.00003 0.00008 -0.00013 -0.00005 2.08606 A47 2.20670 0.00004 0.00007 0.00020 0.00027 2.20696 A48 2.11318 0.00005 0.00011 0.00015 0.00025 2.11344 A49 2.09378 0.00001 0.00005 0.00002 0.00007 2.09384 A50 2.07622 -0.00006 -0.00015 -0.00017 -0.00032 2.07590 A51 2.10786 0.00004 0.00009 0.00011 0.00019 2.10805 A52 2.09729 -0.00006 -0.00017 -0.00020 -0.00037 2.09692 A53 2.07789 0.00002 0.00008 0.00009 0.00017 2.07806 A54 2.09020 0.00008 0.00017 0.00020 0.00037 2.09057 A55 2.10050 0.00003 0.00016 0.00017 0.00033 2.10083 A56 2.09245 -0.00011 -0.00033 -0.00037 -0.00070 2.09175 A57 2.09329 0.00009 0.00014 0.00022 0.00036 2.09365 A58 2.09581 0.00008 0.00020 0.00023 0.00044 2.09625 A59 2.09408 -0.00018 -0.00035 -0.00045 -0.00080 2.09328 A60 2.09089 0.00012 0.00025 0.00033 0.00058 2.09147 A61 2.09241 -0.00012 -0.00033 -0.00038 -0.00071 2.09170 A62 2.09988 0.00000 0.00008 0.00005 0.00013 2.10001 A63 2.10706 -0.00000 -0.00001 -0.00002 -0.00003 2.10704 A64 2.08286 -0.00006 -0.00020 -0.00021 -0.00040 2.08245 A65 2.09324 0.00006 0.00020 0.00023 0.00043 2.09368 A66 2.10480 0.00005 -0.00024 0.00006 -0.00019 2.10462 A67 2.13575 -0.00008 0.00007 -0.00010 -0.00002 2.13573 A68 2.04249 0.00003 0.00018 0.00003 0.00021 2.04270 A69 2.09200 -0.00001 -0.00001 -0.00005 -0.00006 2.09195 A70 2.08964 -0.00003 -0.00020 0.00000 -0.00020 2.08945 A71 2.10153 0.00004 0.00020 0.00005 0.00025 2.10179 A72 2.06967 0.00004 0.00018 -0.00001 0.00017 2.06984 A73 2.07437 -0.00003 -0.00001 -0.00010 -0.00011 2.07425 A74 2.13914 -0.00002 -0.00017 0.00011 -0.00005 2.13909 A75 2.06255 0.00001 0.00015 -0.00010 0.00005 2.06261 A76 2.09735 -0.00004 -0.00027 0.00004 -0.00024 2.09711 A77 2.12328 0.00003 0.00012 0.00006 0.00018 2.12347 A78 2.07888 0.00001 -0.00002 0.00006 0.00004 2.07892 A79 2.12349 0.00003 0.00016 0.00005 0.00021 2.12370 A80 2.08082 -0.00004 -0.00014 -0.00011 -0.00025 2.08057 A81 2.07889 -0.00000 0.00011 0.00001 0.00012 2.07901 A82 2.05299 0.00002 0.00002 0.00005 0.00006 2.05306 A83 2.15130 -0.00002 -0.00013 -0.00006 -0.00018 2.15112 A84 3.14136 -0.00010 -0.00105 -0.00137 -0.00242 3.13894 A85 3.14302 0.00003 0.00143 -0.00182 -0.00039 3.14263 D1 -0.00013 -0.00000 0.00111 -0.00313 -0.00202 -0.00214 D2 3.11161 0.00002 -0.00088 0.00217 0.00130 3.11291 D3 0.00724 -0.00001 -0.00084 0.00216 0.00132 0.00856 D4 -3.11311 0.00000 -0.00014 0.00099 0.00085 -3.11226 D5 1.22728 -0.00013 -0.00516 0.00281 -0.00236 1.22492 D6 -0.88435 -0.00008 -0.00651 0.00542 -0.00110 -0.88544 D7 -2.98121 0.00009 -0.00545 0.00452 -0.00093 -2.98214 D8 0.00245 0.00001 -0.00010 0.00044 0.00033 0.00278 D9 3.11082 0.00002 -0.00030 0.00174 0.00143 3.11225 D10 -0.00386 0.00000 -0.00012 0.00007 -0.00004 -0.00391 D11 -3.13630 -0.00003 -0.00024 -0.00097 -0.00121 -3.13751 D12 -3.10829 -0.00002 0.00014 -0.00141 -0.00127 -3.10956 D13 0.04246 -0.00005 0.00002 -0.00246 -0.00244 0.04002 D14 -1.58046 0.00001 -0.00048 0.00109 0.00061 -1.57985 D15 2.55922 0.00002 -0.00082 0.00138 0.00056 2.55978 D16 0.51826 -0.00002 -0.00092 0.00097 0.00005 0.51832 D17 1.52035 0.00003 -0.00074 0.00270 0.00196 1.52231 D18 -0.62316 0.00004 -0.00108 0.00300 0.00191 -0.62124 D19 -2.66411 0.00000 -0.00118 0.00258 0.00141 -2.66271 D20 -0.00034 -0.00001 0.00029 -0.00082 -0.00053 -0.00087 D21 3.13399 0.00000 -0.00001 0.00012 0.00011 3.13410 D22 -0.00188 0.00001 -0.00036 0.00087 0.00051 -0.00137 D23 -3.13609 -0.00000 -0.00005 -0.00009 -0.00014 -3.13623 D24 0.00337 -0.00001 0.00027 -0.00053 -0.00026 0.00311 D25 3.13540 0.00003 0.00040 0.00056 0.00096 3.13637 D26 -0.00703 0.00001 -0.00106 0.00319 0.00213 -0.00489 D27 -3.11823 -0.00003 0.00098 -0.00227 -0.00128 -3.11951 D28 0.01296 -0.00002 0.00039 -0.00149 -0.00110 0.01186 D29 3.14079 -0.00001 0.00025 -0.00125 -0.00100 3.13978 D30 0.90075 0.00007 -0.00564 -0.00001 -0.00565 0.89510 D31 3.01917 -0.00001 -0.00409 -0.00289 -0.00698 3.01219 D32 -1.14570 -0.00011 -0.00484 -0.00197 -0.00681 -1.15251 D33 3.03138 0.00007 -0.00504 -0.00047 -0.00550 3.02588 D34 -1.13337 -0.00001 -0.00349 -0.00335 -0.00684 -1.14021 D35 0.98494 -0.00012 -0.00424 -0.00242 -0.00667 0.97827 D36 -1.16143 0.00011 -0.00491 -0.00009 -0.00500 -1.16643 D37 0.95699 0.00002 -0.00336 -0.00297 -0.00633 0.95066 D38 3.07531 -0.00008 -0.00412 -0.00204 -0.00616 3.06915 D39 -1.04457 -0.00005 -0.00163 -0.00005 -0.00168 -1.04625 D40 1.08685 -0.00015 -0.00083 -0.00309 -0.00392 1.08293 D41 -3.13210 -0.00011 -0.00081 -0.00243 -0.00324 -3.13534 D42 3.12424 0.00011 -0.00279 0.00242 -0.00037 3.12387 D43 -1.02753 0.00002 -0.00199 -0.00061 -0.00260 -1.03013 D44 1.03671 0.00006 -0.00198 0.00005 -0.00192 1.03478 D45 1.01517 -0.00002 -0.00261 0.00128 -0.00133 1.01384 D46 -3.13659 -0.00011 -0.00181 -0.00176 -0.00357 -3.14016 D47 -1.07236 -0.00007 -0.00179 -0.00110 -0.00289 -1.07524 D48 -0.01091 -0.00010 -0.00585 -0.00181 -0.00766 -0.01857 D49 -3.13398 -0.00015 -0.00645 -0.00127 -0.00772 3.14149 D50 2.06751 -0.00009 -0.00602 -0.00129 -0.00730 2.06020 D51 -1.05556 -0.00014 -0.00661 -0.00075 -0.00736 -1.06292 D52 -2.10594 -0.00005 -0.00591 -0.00135 -0.00726 -2.11320 D53 1.05417 -0.00010 -0.00651 -0.00080 -0.00732 1.04686 D54 1.00158 -0.00012 0.00043 -0.00379 -0.00336 0.99821 D55 3.09708 -0.00012 0.00062 -0.00397 -0.00334 3.09374 D56 -1.09419 -0.00008 0.00085 -0.00359 -0.00274 -1.09693 D57 -1.14473 0.00013 -0.00114 0.00072 -0.00042 -1.14515 D58 0.95077 0.00013 -0.00095 0.00054 -0.00040 0.95037 D59 3.04268 0.00016 -0.00072 0.00092 0.00021 3.04288 D60 3.07766 -0.00006 -0.00060 -0.00176 -0.00235 3.07530 D61 -1.11003 -0.00006 -0.00040 -0.00193 -0.00233 -1.11236 D62 0.98188 -0.00002 -0.00017 -0.00155 -0.00173 0.98016 D63 2.39092 -0.00007 -0.00245 -0.00157 -0.00402 2.38690 D64 -0.78365 -0.00003 -0.00466 0.00434 -0.00032 -0.78398 D65 -1.73927 -0.00007 -0.00178 -0.00389 -0.00567 -1.74494 D66 1.36934 -0.00003 -0.00399 0.00202 -0.00197 1.36737 D67 0.33008 0.00000 -0.00229 -0.00164 -0.00393 0.32614 D68 -2.84450 0.00004 -0.00450 0.00427 -0.00023 -2.84474 D69 -0.01277 0.00002 0.00045 -0.00089 -0.00044 -0.01322 D70 -3.13948 0.00001 0.00060 -0.00114 -0.00054 -3.14002 D71 3.10553 0.00001 -0.00031 0.00038 0.00007 3.10560 D72 -0.02118 -0.00000 -0.00015 0.00013 -0.00002 -0.02120 D73 2.84392 0.00000 -0.00017 0.00079 0.00062 2.84454 D74 -0.30064 0.00000 -0.00032 0.00087 0.00055 -0.30009 D75 -0.31329 0.00001 -0.00034 0.00106 0.00072 -0.31257 D76 2.82533 0.00001 -0.00048 0.00114 0.00065 2.82598 D77 3.12723 -0.00000 -0.00019 0.00001 -0.00018 3.12705 D78 -0.03290 -0.00001 -0.00042 -0.00020 -0.00062 -0.03352 D79 -0.01142 -0.00000 -0.00005 -0.00007 -0.00011 -0.01154 D80 3.11164 -0.00001 -0.00028 -0.00028 -0.00056 3.11108 D81 -3.13039 0.00001 0.00021 0.00003 0.00024 -3.13014 D82 0.00430 0.00001 0.00028 0.00027 0.00055 0.00485 D83 0.00830 0.00000 0.00007 0.00011 0.00018 0.00848 D84 -3.14020 0.00001 0.00014 0.00035 0.00049 -3.13971 D85 0.00657 -0.00000 -0.00002 -0.00005 -0.00007 0.00650 D86 3.13893 -0.00000 -0.00010 -0.00009 -0.00019 3.13875 D87 -3.11669 0.00001 0.00021 0.00017 0.00038 -3.11632 D88 0.01567 0.00001 0.00013 0.00012 0.00026 0.01593 D89 3.14007 0.00000 0.00006 0.00009 0.00015 3.14022 D90 0.00153 0.00000 0.00007 0.00012 0.00019 0.00171 D91 0.00767 0.00000 0.00013 0.00013 0.00027 0.00793 D92 -3.13088 0.00001 0.00014 0.00016 0.00030 -3.13058 D93 3.14004 -0.00000 -0.00004 -0.00005 -0.00009 3.13995 D94 0.00126 -0.00001 -0.00015 -0.00021 -0.00035 0.00090 D95 -0.00461 -0.00000 -0.00005 -0.00007 -0.00012 -0.00473 D96 3.13980 -0.00001 -0.00016 -0.00023 -0.00039 3.13941 D97 -0.00038 -0.00000 -0.00003 -0.00004 -0.00006 -0.00044 D98 -3.13502 -0.00001 -0.00010 -0.00028 -0.00037 -3.13540 D99 3.13839 0.00000 0.00008 0.00012 0.00020 3.13860 D100 0.00375 -0.00000 0.00001 -0.00012 -0.00010 0.00364 D101 -3.12474 -0.00001 -0.00005 0.00011 0.00006 -3.12468 D102 0.01418 -0.00005 -0.00074 -0.00023 -0.00097 0.01321 D103 -0.00071 0.00003 0.00051 -0.00040 0.00011 -0.00060 D104 3.13822 -0.00000 -0.00017 -0.00075 -0.00092 3.13730 D105 -0.01308 -0.00008 -0.00061 -0.00081 -0.00142 -0.01451 D106 3.12383 0.00002 0.00009 0.00010 0.00020 3.12403 D107 -3.13678 -0.00013 -0.00119 -0.00029 -0.00147 -3.13825 D108 0.00013 -0.00002 -0.00048 0.00063 0.00015 0.00028 D109 -3.14105 -0.00001 -0.00010 0.00011 0.00000 -3.14105 D110 0.00072 -0.00002 -0.00020 -0.00002 -0.00022 0.00051 D111 0.00323 0.00003 0.00059 0.00046 0.00104 0.00427 D112 -3.13818 0.00002 0.00049 0.00033 0.00083 -3.13736 D113 -3.14152 -0.00001 -0.00028 0.00012 -0.00016 3.14150 D114 -0.00083 0.00001 -0.00007 -0.00002 -0.00009 -0.00092 D115 -0.00011 -0.00001 -0.00018 0.00024 0.00006 -0.00006 D116 3.14058 0.00001 0.00002 0.00011 0.00013 3.14071 D117 -0.00046 0.00002 0.00023 -0.00003 0.00020 -0.00027 D118 -3.14152 0.00004 0.00043 0.00004 0.00047 -3.14105 D119 -3.14114 0.00000 0.00002 0.00011 0.00012 -3.14102 D120 0.00099 0.00002 0.00022 0.00018 0.00040 0.00138 D121 3.13744 0.00010 0.00081 0.00049 0.00129 3.13873 D122 0.00046 -0.00000 0.00011 -0.00042 -0.00031 0.00015 D123 -0.00468 0.00008 0.00061 0.00042 0.00103 -0.00365 D124 3.14153 -0.00002 -0.00009 -0.00048 -0.00057 3.14096 Item Value Threshold Converged? Maximum Force 0.000483 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.053705 0.000006 NO RMS Displacement 0.010771 0.000004 NO Predicted change in Energy=-9.042707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977911 7.919906 6.662995 2 9 0 -2.015856 10.805086 2.816554 3 9 0 2.349005 9.408996 -0.071023 4 8 0 1.082217 8.424247 4.446381 5 7 0 1.129345 11.179308 5.103988 6 7 0 2.112411 10.893841 5.987276 7 7 0 2.750690 12.562200 4.605861 8 7 0 -0.488175 7.386881 6.486782 9 7 0 3.770039 4.271262 11.999290 10 6 0 3.057180 11.746843 5.648276 11 6 0 1.532489 12.172347 4.290968 12 6 0 -0.107269 10.428124 5.105534 13 6 0 -0.060449 9.192702 4.167394 14 6 0 -1.351698 8.334069 4.365646 15 6 0 -1.362367 7.110930 3.438097 16 6 0 -1.473941 7.876493 5.795841 17 6 0 -2.192385 7.227914 8.026838 18 6 0 -0.871258 7.018684 7.761951 19 6 0 2.989589 4.738427 11.284290 20 6 0 0.125347 6.441249 8.681357 21 6 0 -0.111058 6.382763 10.058553 22 6 0 0.821732 5.823728 10.914041 23 6 0 2.019020 5.317373 10.400499 24 6 0 2.270197 5.379241 9.027735 25 6 0 1.328683 5.937432 8.179689 26 6 0 0.055274 9.653793 2.718026 27 6 0 1.166687 9.311618 1.952305 28 6 0 1.265686 9.754863 0.645088 29 6 0 0.294091 10.538499 0.049141 30 6 0 -0.819843 10.887707 0.801952 31 6 0 -0.915767 10.443065 2.106985 32 1 0 4.000219 11.787919 6.174583 33 1 0 0.912219 12.575398 3.503449 34 1 0 0.942240 8.008428 5.317660 35 1 0 -2.212538 8.964739 4.133294 36 1 0 -2.741959 6.999236 8.926967 37 1 0 -1.025278 6.793362 10.471920 38 1 0 0.632781 5.784274 11.980419 39 1 0 3.199914 4.988018 8.631374 40 1 0 1.518784 5.981225 7.114569 41 1 0 1.949069 8.703427 2.385005 42 1 0 0.411853 10.864532 -0.976992 43 1 0 -1.614957 11.498729 0.391818 44 1 0 -0.924554 11.089943 4.818501 45 1 0 -0.263747 10.104103 6.133895 46 1 0 -0.472900 6.502644 3.609234 47 1 0 -2.246788 6.497940 3.624466 48 1 0 -1.375426 7.419501 2.391490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903562 0.000000 3 F 8.714380 5.416566 0.000000 4 O 4.653211 4.233531 4.793894 0.000000 5 N 5.470261 3.907005 5.603777 2.832849 0.000000 6 N 5.933992 5.206145 6.242093 3.087807 1.352075 7 N 7.655035 5.386004 5.654847 4.464515 2.188442 8 N 2.552244 5.242948 7.425856 2.775877 4.348677 9 N 9.344703 12.668468 13.195003 9.028738 10.111358 10 C 7.217854 5.885682 6.219117 4.047799 2.082040 11 C 6.637279 4.078487 5.227788 3.778247 1.345233 12 C 4.117940 3.004036 5.819677 2.421752 1.446892 13 C 4.044702 2.871963 4.880208 1.405006 2.497884 14 C 2.844980 2.991106 5.876624 2.436923 3.846571 15 C 3.696537 3.802650 5.600832 2.952528 5.053268 16 C 1.736596 4.212657 7.168234 2.941941 4.261965 17 C 1.719294 6.322530 9.537122 4.997389 5.932155 18 C 2.541238 6.332764 8.799952 4.096910 5.327098 19 C 8.190801 11.556876 12.295027 7.998771 9.118201 20 C 3.986279 7.617332 9.505595 4.773144 6.021195 21 C 4.702283 8.696652 10.854414 6.089995 7.006651 22 C 6.074754 9.921447 11.655828 6.975756 7.907817 23 C 6.761023 10.193696 11.247357 6.780987 7.950272 24 C 6.292027 9.294558 9.951508 5.627802 7.094935 25 C 4.977681 7.977670 9.009276 4.492503 6.080866 26 C 5.269663 2.371659 3.619382 2.356609 3.028801 27 C 6.426909 3.620215 2.345467 2.648580 3.663710 28 C 7.588833 4.072683 1.343883 4.031629 4.682886 29 C 7.829821 3.614623 2.347954 4.942360 5.163310 30 C 6.914978 2.344332 3.604202 4.792528 4.732006 31 C 5.601428 1.358214 4.058541 3.679720 3.702237 32 H 7.993395 6.959560 6.884285 4.776580 3.123859 33 H 6.840281 3.489908 4.986712 4.260290 2.134932 34 H 4.145521 4.777778 5.742690 0.975513 3.183575 35 H 2.841982 2.271423 6.219431 3.353441 4.124894 36 H 2.455377 7.235251 10.615492 6.060579 6.861134 37 H 4.426035 8.699414 11.374576 6.588508 7.259037 38 H 6.772962 10.779622 12.701232 7.995822 8.754329 39 H 7.115898 9.739336 9.798000 5.814334 7.420362 40 H 4.917587 7.364526 8.004474 3.643923 5.586964 41 H 6.571927 4.508196 2.586475 2.253585 3.767598 42 H 8.861756 4.504253 2.586876 5.984760 6.131247 43 H 7.348012 2.553665 4.504909 5.759051 5.462396 44 H 4.203280 2.297797 6.119576 3.357311 2.075571 45 H 3.523826 3.816545 6.768357 2.735186 2.038990 46 H 4.196328 4.638972 5.473054 2.609935 5.164559 47 H 3.433539 4.388344 6.576641 3.932998 5.958395 48 H 4.589566 3.471745 4.888093 3.357395 5.269504 6 7 8 9 10 6 N 0.000000 7 N 2.258125 0.000000 8 N 4.394465 6.388430 0.000000 9 N 9.096735 11.155336 7.630676 0.000000 10 C 1.317240 1.358445 5.681716 9.835032 0.000000 11 C 2.201896 1.317253 5.639624 11.262859 2.085191 12 C 2.433380 3.601650 3.361859 10.023190 3.470926 13 C 3.305626 4.410020 2.970437 10.011583 4.293746 14 C 4.602409 5.896133 2.478317 10.050429 5.721046 15 C 5.734353 6.928005 3.183526 10.377828 6.775616 16 C 4.690730 6.420234 1.299559 8.887058 5.960909 17 C 6.010832 8.036895 2.302472 7.750656 7.323674 18 C 5.202749 7.335529 1.381441 6.858936 6.500441 19 C 8.168042 10.289310 6.490396 1.156966 8.993726 20 C 5.570643 7.808209 2.467142 5.385285 6.778240 21 C 6.470621 8.723927 3.729346 4.825744 7.632930 22 C 7.186439 9.429794 4.874415 3.504345 8.234609 23 C 7.112120 9.305949 5.087836 2.591630 8.062225 24 C 6.299214 8.448594 4.253901 3.508174 7.251650 25 C 5.476029 7.660411 2.875380 4.829668 6.568485 26 C 4.056787 4.391813 4.431449 11.353985 4.688140 27 C 4.436081 4.485166 5.196601 11.537960 4.812950 28 C 5.527493 5.076820 6.542839 12.855332 5.675326 29 C 6.220450 5.558232 7.210260 13.934365 6.359644 30 C 5.956990 5.479266 6.684540 13.792198 6.265483 31 C 4.942642 4.917115 5.357771 12.566050 5.479497 32 H 2.097207 2.149819 6.293829 9.512115 1.080744 33 H 3.230711 2.143703 6.146713 12.219047 3.144463 34 H 3.184854 4.951161 1.949167 8.161313 4.307903 35 H 5.085653 6.148063 3.316922 10.940469 6.148593 36 H 6.882923 8.932397 3.344296 7.699814 8.180439 37 H 6.838937 9.052518 4.064735 5.629291 8.029382 38 H 8.013410 10.237672 5.831376 3.483095 9.029173 39 H 6.561453 8.589225 4.894469 3.490220 7.389246 40 H 5.075133 7.149856 2.529401 5.643813 6.144837 41 H 4.219116 4.523817 4.949547 10.742182 4.597741 42 H 7.168945 6.286532 8.283237 14.937621 7.188213 43 H 6.750430 6.160194 7.438112 14.695845 7.037100 44 H 3.260008 3.964868 4.084881 10.958894 4.119982 45 H 2.508249 4.178990 2.749217 9.203061 3.736707 46 H 5.623302 6.935634 3.010380 9.663055 6.642347 47 H 6.626419 7.919165 3.475024 10.549786 7.731680 48 H 6.096369 6.955259 4.190428 11.344472 6.998610 11 12 13 14 15 11 C 0.000000 12 C 2.528762 0.000000 13 C 3.380977 1.551956 0.000000 14 C 4.801717 2.545801 1.563291 0.000000 15 C 5.892836 3.919105 2.561374 1.535099 0.000000 16 C 5.455055 2.975758 2.526302 1.506578 2.481429 17 C 7.230410 4.808645 4.827095 3.915950 4.664671 18 C 6.662279 4.389136 4.278388 3.673683 4.352632 19 C 10.309842 8.952107 8.932720 8.924296 9.280681 20 C 7.355341 5.360578 5.289695 4.938602 5.491224 21 C 8.335800 6.395105 6.527179 6.144589 6.776905 22 C 9.201914 7.470091 7.592461 7.342144 7.894106 23 C 9.195311 7.660127 7.628496 7.541992 7.945166 24 C 8.314292 6.821087 6.602825 6.601833 6.887547 25 C 7.351044 5.628384 5.350231 5.241683 5.576876 26 C 3.316538 2.515194 1.525341 2.536906 2.999059 27 C 3.713075 3.579442 2.535079 3.622442 3.666977 28 C 4.382676 4.715279 3.805430 4.765701 4.658105 29 C 4.711283 5.073498 4.347054 5.118628 5.096774 30 C 4.399658 4.386319 3.843946 4.416316 4.637633 31 C 3.708659 3.105670 2.557394 3.120809 3.615858 32 H 3.128175 4.456834 5.220439 6.621507 7.623641 33 H 1.080450 2.866499 3.581835 4.884421 5.919325 34 H 4.329055 2.646016 1.931580 2.504901 3.106360 35 H 4.933441 2.742062 2.164398 1.092143 2.154692 36 H 8.156253 5.770807 5.886877 4.951793 5.660692 37 H 8.583695 6.546170 6.814306 6.306101 7.049052 38 H 10.037161 8.329290 8.552269 8.271903 8.871972 39 H 8.557687 7.277621 6.945246 7.078819 7.231272 40 H 6.804623 5.143460 4.636097 4.618671 4.805591 41 H 3.979903 3.821568 2.730286 3.867096 3.822389 42 H 5.542346 6.120217 5.429806 6.169047 6.060561 43 H 5.056040 5.063440 4.689268 5.086815 5.347560 44 H 2.736230 1.090113 2.184065 2.825308 4.234351 45 H 3.301587 1.089496 2.176950 2.728253 4.175329 46 H 6.052427 4.216870 2.778141 2.167617 1.091078 47 H 6.850260 4.713539 3.512349 2.172995 1.092104 48 H 5.886725 4.245711 2.833239 2.175842 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431906 0.000000 18 C 2.228150 1.363569 0.000000 19 C 7.739098 6.607677 5.701981 0.000000 20 C 3.597757 2.533598 1.473758 4.228326 0.000000 21 C 4.717986 3.028873 2.501336 3.717564 1.398562 22 C 5.973267 4.403700 3.772241 2.452462 2.418917 23 C 6.320819 5.198112 4.267330 1.434667 2.793661 24 C 5.540755 4.932953 3.762807 2.453612 2.418309 25 C 4.159013 3.753216 2.486634 3.719512 1.397683 26 C 3.869139 6.254626 5.765712 10.303004 6.773969 27 C 4.879064 7.247423 6.569836 10.550971 7.389421 28 C 6.128954 8.534282 7.918519 11.888191 8.767099 29 C 6.575467 8.988114 8.557720 12.928075 9.556730 30 C 5.868064 8.214434 7.963263 12.735966 9.096669 31 C 4.528411 6.856501 6.611127 11.489892 7.766648 32 H 6.738629 7.910299 6.999759 8.765034 7.062962 33 H 5.747045 7.661279 7.224452 11.237218 8.065834 34 H 2.466575 4.216008 3.200457 7.105294 3.799713 35 H 2.119875 4.263409 4.330510 9.801050 5.702507 36 H 3.490186 1.079146 2.203897 6.596884 2.931402 37 H 4.820808 2.743975 2.723679 4.582779 2.157322 38 H 6.860369 5.069167 4.645576 2.670756 3.401898 39 H 6.182917 5.870221 4.631840 2.672918 3.401079 40 H 3.779879 4.019856 2.684720 4.592863 2.146651 41 H 4.902511 7.152556 6.301122 9.798019 6.934512 42 H 7.639101 10.053656 9.633589 13.946789 10.626910 43 H 6.507222 8.767372 8.656948 13.621654 9.865253 44 H 3.403421 5.178425 5.024131 9.872624 6.134681 45 H 2.557556 3.946560 3.541108 8.117958 4.478555 46 H 2.769620 4.795610 4.203575 8.602777 5.107651 47 H 2.685624 4.462814 4.391132 9.443963 5.585910 48 H 3.436299 5.697480 5.408945 10.262719 6.540010 21 22 23 24 25 21 C 0.000000 22 C 1.383645 0.000000 23 C 2.406078 1.397720 0.000000 24 C 2.782088 2.419456 1.396925 0.000000 25 C 2.408589 2.783272 2.406872 1.384632 0.000000 26 C 8.038074 9.079179 9.037766 7.936630 6.727753 27 C 8.713328 9.622737 9.383626 8.169640 7.084609 28 C 10.093553 11.004649 10.743690 9.509147 8.446713 29 C 10.845396 11.855527 11.721184 10.542205 9.399256 30 C 10.318990 11.427728 11.455124 10.370874 9.140700 31 C 8.964432 10.095613 10.181751 9.148193 7.887713 32 H 7.823269 8.254502 7.978188 7.225275 6.736895 33 H 9.075529 10.025473 10.073392 9.173140 8.130391 34 H 5.121356 6.008902 5.851195 4.737166 3.553811 35 H 6.796434 8.065437 8.395667 7.543624 6.170750 36 H 2.929534 4.246195 5.259932 5.268419 4.272701 37 H 1.084095 2.132394 3.383991 3.865949 3.395301 38 H 2.145939 1.083707 2.153092 3.400519 3.866947 39 H 3.865836 3.400695 2.152391 1.083758 2.146372 40 H 3.388902 3.866092 3.389435 2.141777 1.082838 41 H 8.277254 9.072375 8.701632 7.434997 6.450889 42 H 11.922372 12.921856 12.759360 11.560121 10.438472 43 H 11.039954 12.200830 12.312134 11.274821 10.012191 44 H 7.090661 8.242459 8.552537 7.780501 6.551567 45 H 5.410604 6.507662 6.806447 6.092577 4.907367 46 H 6.460574 7.449644 7.330471 6.176306 4.945122 47 H 6.780272 7.937775 8.093546 7.130915 5.817923 48 H 7.839471 8.944711 8.949046 7.841745 6.558352 26 27 28 29 30 26 C 0.000000 27 C 1.392355 0.000000 28 C 2.402579 1.383865 0.000000 29 C 2.821824 2.426663 1.383197 0.000000 30 C 2.441253 2.784542 2.378523 1.389072 0.000000 31 C 1.392567 2.375019 2.714682 2.389056 1.382034 32 H 5.662585 5.655847 6.495098 7.267563 7.273826 33 H 3.144363 3.622576 4.031200 4.057497 3.625799 34 H 3.201879 3.615840 4.998758 5.880362 5.637979 35 H 2.760571 4.036856 4.988980 5.043829 4.090873 36 H 7.309044 8.322892 9.604385 10.027950 9.210353 37 H 8.335018 9.150419 10.515970 11.153525 10.503054 38 H 10.054780 10.643791 12.027297 12.848064 12.373894 39 H 8.162469 8.212033 9.499727 10.625741 10.595500 40 H 5.912630 6.153410 7.493903 8.496405 8.330178 41 H 2.144891 1.081317 2.144724 3.400397 3.865748 42 H 3.904638 3.400309 2.142788 1.083104 2.163852 43 H 3.406568 3.867314 3.376880 2.164240 1.083404 44 H 2.726643 3.968729 4.898669 4.953381 4.022999 45 H 3.460161 4.489975 5.708602 6.125693 5.417831 46 H 3.317071 3.650205 4.731361 5.436052 5.218235 47 H 4.010054 4.729135 5.641074 5.963651 5.410436 48 H 2.673123 3.199270 3.934375 4.242880 3.855354 31 32 33 34 35 31 C 0.000000 32 H 6.520805 0.000000 33 H 3.136636 4.158224 0.000000 34 H 4.437125 4.936609 4.914212 0.000000 35 H 2.823648 7.122889 4.816396 3.502839 0.000000 36 H 7.855386 8.715737 8.594251 5.255367 5.207954 37 H 9.127128 8.286635 9.259883 5.649239 6.804605 38 H 11.026651 9.005061 10.865379 7.031001 8.932445 39 H 9.447964 7.274267 9.439147 5.020026 8.083420 40 H 7.135191 6.384261 7.542627 2.769627 5.631352 41 H 3.363171 5.299264 4.161505 3.177608 4.521479 42 H 3.383951 8.054442 4.822009 6.932625 6.050757 43 H 2.131922 8.065618 4.150672 6.556324 4.558163 44 H 2.787623 5.155533 2.703641 3.637282 2.577770 45 H 4.093413 4.584572 3.795977 2.551961 3.016346 46 H 4.240259 7.384033 6.229613 2.681180 3.059885 47 H 4.431521 8.573918 6.850509 3.913871 2.518964 48 H 3.071509 7.892555 5.749177 3.779006 2.474348 36 37 38 39 40 36 H 0.000000 37 H 2.318676 0.000000 38 H 4.710474 2.458248 0.000000 39 H 6.279986 4.949659 4.294217 0.000000 40 H 4.740787 4.289944 4.949776 2.472521 0.000000 41 H 8.228443 8.825717 10.115633 7.374687 5.473966 42 H 11.089429 12.235905 13.919494 11.602905 9.515532 43 H 9.714131 11.139868 13.114991 11.552602 9.244380 44 H 6.075881 7.101542 9.048121 8.293535 6.110714 45 H 4.856231 5.509936 7.324379 6.663984 4.597528 46 H 5.802889 6.891016 8.474392 6.403557 4.065225 47 H 5.349113 6.961824 8.866972 7.550865 5.160169 48 H 6.690029 8.112213 9.932493 8.110611 5.722986 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948615 2.526619 0.000000 44 H 4.458146 5.951851 4.498808 0.000000 45 H 4.573032 7.183272 6.061534 1.771668 0.000000 46 H 3.494012 6.390800 6.051192 4.765462 4.403200 47 H 4.899557 6.878148 5.988081 4.925496 4.820177 48 H 3.563815 5.138996 4.549304 4.423325 4.737986 46 47 48 46 H 0.000000 47 H 1.773960 0.000000 48 H 1.771463 1.768835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305569 0.0725757 0.0654538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.0012592133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.002264 0.001468 -0.001978 Rot= 1.000000 -0.000075 0.000023 -0.000051 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2861 34. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76825777 A.U. after 9 cycles NFock= 9 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 0.000111831 -0.000169785 -0.000028960 2 9 0.000027317 0.000033768 0.000045138 3 9 -0.000053469 0.000025097 0.000031457 4 8 0.000011276 0.000127561 -0.000255300 5 7 -0.000286694 -0.000201451 -0.000182107 6 7 0.000004520 0.000303241 -0.000209903 7 7 -0.000078029 -0.000170139 0.000181267 8 7 -0.000111215 -0.000209309 0.000090493 9 7 0.000010471 -0.000033949 -0.000047095 10 6 0.000489568 0.000001581 0.000181735 11 6 -0.000163346 0.000034429 -0.000043126 12 6 0.000004477 0.000148968 0.000034556 13 6 0.000213687 -0.000159088 0.000071879 14 6 0.000031982 -0.000047552 0.000036125 15 6 -0.000032974 0.000007467 -0.000023471 16 6 -0.000138516 0.000188476 -0.000006312 17 6 0.000025672 0.000068173 0.000143379 18 6 -0.000077698 -0.000013620 0.000030714 19 6 -0.000058439 0.000080360 0.000070648 20 6 -0.000036094 0.000007908 -0.000001839 21 6 0.000010034 -0.000017502 0.000078412 22 6 -0.000092100 0.000041250 0.000004267 23 6 0.000074858 -0.000057748 -0.000053796 24 6 -0.000030471 0.000026703 -0.000055855 25 6 0.000085547 -0.000029773 -0.000014736 26 6 0.000069874 0.000047634 0.000030015 27 6 0.000016307 0.000013808 0.000014378 28 6 0.000080794 -0.000037609 -0.000099559 29 6 -0.000026512 0.000018272 0.000028673 30 6 0.000002912 -0.000004045 0.000010044 31 6 0.000026381 0.000021823 -0.000038240 32 1 0.000037005 0.000007907 0.000022694 33 1 -0.000040910 -0.000051391 -0.000021493 34 1 -0.000059608 0.000011241 -0.000010171 35 1 0.000007921 -0.000054536 -0.000010595 36 1 -0.000001836 -0.000000656 0.000016994 37 1 0.000001146 -0.000003032 0.000012386 38 1 -0.000014953 0.000002244 0.000012083 39 1 0.000015016 -0.000006802 -0.000019382 40 1 0.000014018 -0.000013300 -0.000001513 41 1 -0.000019832 -0.000001850 0.000015906 42 1 0.000007431 -0.000002824 -0.000005915 43 1 -0.000004839 -0.000000176 0.000003949 44 1 -0.000029095 -0.000012036 -0.000006782 45 1 -0.000042709 0.000052131 -0.000012561 46 1 0.000008176 0.000025575 0.000015743 47 1 0.000014362 0.000010785 -0.000005326 48 1 -0.000003245 -0.000008231 -0.000028895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489568 RMS 0.000090114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361247 RMS 0.000077628 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.78D-06 DEPred=-9.04D-06 R= 3.08D-01 Trust test= 3.08D-01 RLast= 3.09D-02 DXMaxT set to 2.53D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00269 0.00300 0.00587 0.00812 0.00925 Eigenvalues --- 0.01094 0.01114 0.01281 0.01525 0.01604 Eigenvalues --- 0.01650 0.01747 0.01768 0.01811 0.01977 Eigenvalues --- 0.02109 0.02127 0.02163 0.02177 0.02183 Eigenvalues --- 0.02213 0.02214 0.02220 0.02224 0.02238 Eigenvalues --- 0.02243 0.02247 0.02263 0.02273 0.02279 Eigenvalues --- 0.02286 0.02297 0.02303 0.02389 0.02480 Eigenvalues --- 0.02526 0.02566 0.03218 0.04343 0.04466 Eigenvalues --- 0.04982 0.05362 0.05429 0.05543 0.05611 Eigenvalues --- 0.05879 0.06923 0.07858 0.09590 0.12750 Eigenvalues --- 0.15448 0.15887 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16110 0.17097 Eigenvalues --- 0.18737 0.18955 0.20701 0.21975 0.22076 Eigenvalues --- 0.22373 0.22813 0.23128 0.23542 0.23634 Eigenvalues --- 0.23777 0.23823 0.24562 0.24949 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25166 0.25246 Eigenvalues --- 0.26341 0.27584 0.28972 0.29427 0.29926 Eigenvalues --- 0.30708 0.32660 0.33029 0.34469 0.34574 Eigenvalues --- 0.34688 0.34713 0.34849 0.35015 0.35344 Eigenvalues --- 0.35462 0.35532 0.35553 0.35576 0.35617 Eigenvalues --- 0.35650 0.35830 0.35897 0.36054 0.36153 Eigenvalues --- 0.37819 0.38933 0.40257 0.42164 0.42783 Eigenvalues --- 0.43333 0.43580 0.44312 0.46062 0.46194 Eigenvalues --- 0.46922 0.47076 0.47189 0.47301 0.47430 Eigenvalues --- 0.48193 0.48503 0.48574 0.50506 0.52106 Eigenvalues --- 0.52532 0.53085 0.54058 0.55846 0.59746 Eigenvalues --- 0.63728 0.65000 1.29775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.33896240D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40526 0.53362 0.04644 0.00572 -0.05584 RFO-DIIS coefs: 0.06480 Iteration 1 RMS(Cart)= 0.00694677 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28169 -0.00001 0.00019 -0.00025 -0.00006 3.28163 R2 3.24899 0.00001 -0.00009 0.00012 0.00003 3.24902 R3 2.56665 0.00001 -0.00013 0.00018 0.00005 2.56670 R4 2.53957 -0.00007 0.00017 -0.00028 -0.00011 2.53946 R5 2.65508 -0.00017 0.00014 -0.00036 -0.00023 2.65485 R6 1.84345 -0.00001 0.00006 -0.00009 -0.00003 1.84342 R7 2.55505 0.00015 0.00012 -0.00001 0.00011 2.55516 R8 2.54212 -0.00010 -0.00013 0.00007 -0.00006 2.54206 R9 2.73423 -0.00007 0.00037 -0.00056 -0.00019 2.73404 R10 2.48922 0.00004 -0.00003 0.00008 0.00005 2.48927 R11 2.56709 -0.00003 0.00011 -0.00016 -0.00005 2.56704 R12 2.48925 0.00021 0.00021 -0.00011 0.00011 2.48936 R13 2.45581 0.00010 0.00009 -0.00005 0.00004 2.45585 R14 2.61054 0.00009 0.00020 -0.00016 0.00003 2.61058 R15 2.18635 -0.00001 0.00007 -0.00010 -0.00002 2.18633 R16 2.04231 0.00004 0.00002 0.00003 0.00006 2.04237 R17 2.04175 0.00002 -0.00006 0.00011 0.00004 2.04180 R18 2.93277 0.00005 0.00032 -0.00028 0.00004 2.93281 R19 2.06002 0.00002 -0.00010 0.00013 0.00003 2.06004 R20 2.05885 -0.00002 -0.00021 0.00023 0.00002 2.05887 R21 2.95419 0.00029 0.00086 -0.00062 0.00024 2.95443 R22 2.88248 0.00001 -0.00005 0.00009 0.00004 2.88252 R23 2.90092 -0.00000 -0.00002 0.00001 -0.00001 2.90091 R24 2.84702 0.00028 0.00058 -0.00034 0.00025 2.84727 R25 2.06385 -0.00004 -0.00018 0.00020 0.00002 2.06387 R26 2.06184 -0.00001 -0.00002 0.00002 -0.00001 2.06183 R27 2.06378 -0.00002 -0.00008 0.00007 -0.00001 2.06377 R28 2.06212 0.00003 0.00005 -0.00003 0.00003 2.06214 R29 2.57677 -0.00008 -0.00011 0.00007 -0.00004 2.57673 R30 2.03929 0.00002 0.00003 -0.00002 0.00001 2.03930 R31 2.78500 -0.00002 0.00005 -0.00010 -0.00004 2.78495 R32 2.71113 -0.00004 -0.00019 0.00019 0.00001 2.71113 R33 2.64290 0.00005 0.00018 -0.00018 0.00000 2.64290 R34 2.64124 0.00007 0.00027 -0.00026 0.00001 2.64124 R35 2.61471 -0.00007 -0.00006 0.00000 -0.00006 2.61465 R36 2.04864 0.00000 -0.00005 0.00007 0.00002 2.04866 R37 2.64131 0.00008 0.00019 -0.00015 0.00003 2.64134 R38 2.04791 0.00001 -0.00000 0.00002 0.00002 2.04793 R39 2.63981 0.00004 0.00013 -0.00013 0.00000 2.63981 R40 2.61658 -0.00007 -0.00009 0.00004 -0.00004 2.61653 R41 2.04801 0.00002 0.00002 0.00000 0.00003 2.04803 R42 2.04627 0.00000 -0.00002 0.00003 0.00001 2.04628 R43 2.63117 0.00001 0.00004 -0.00004 0.00000 2.63117 R44 2.63157 -0.00002 -0.00002 0.00000 -0.00002 2.63155 R45 2.61513 0.00005 -0.00001 0.00007 0.00006 2.61519 R46 2.04339 -0.00001 0.00002 -0.00004 -0.00002 2.04337 R47 2.61386 0.00002 0.00007 -0.00007 0.00000 2.61387 R48 2.62497 -0.00000 -0.00008 0.00010 0.00002 2.62498 R49 2.04677 0.00001 0.00003 -0.00003 -0.00000 2.04677 R50 2.61167 -0.00002 0.00005 -0.00009 -0.00004 2.61163 R51 2.04734 0.00000 -0.00002 0.00003 0.00001 2.04734 A1 1.56116 0.00018 0.00034 -0.00009 0.00025 1.56140 A2 1.86898 -0.00011 -0.00079 0.00061 -0.00018 1.86881 A3 1.91006 -0.00016 -0.00008 -0.00024 -0.00032 1.90974 A4 2.10726 0.00020 -0.00018 0.00063 0.00045 2.10771 A5 2.26532 -0.00004 0.00024 -0.00035 -0.00012 2.26521 A6 1.78916 0.00033 0.00022 0.00041 0.00063 1.78979 A7 1.78693 0.00025 0.00010 0.00041 0.00052 1.78744 A8 1.96150 0.00011 0.00020 -0.00004 0.00016 1.96167 A9 2.00903 -0.00036 -0.00023 -0.00050 -0.00073 2.00831 A10 2.12366 0.00018 0.00011 0.00026 0.00037 2.12404 A11 2.15047 0.00018 0.00011 0.00024 0.00035 2.15082 A12 1.92959 -0.00005 -0.00002 -0.00008 -0.00010 1.92949 A13 2.14581 -0.00003 -0.00018 0.00010 -0.00008 2.14573 A14 2.20775 0.00008 0.00019 -0.00001 0.00018 2.20794 A15 1.96801 -0.00015 -0.00005 -0.00029 -0.00034 1.96767 A16 1.90212 0.00003 0.00009 -0.00033 -0.00025 1.90187 A17 1.85268 0.00008 0.00008 0.00038 0.00046 1.85314 A18 1.92489 -0.00000 0.00003 -0.00032 -0.00029 1.92460 A19 1.91575 0.00009 0.00014 0.00033 0.00047 1.91622 A20 1.89801 -0.00004 -0.00030 0.00028 -0.00002 1.89800 A21 1.91760 0.00012 0.00039 0.00005 0.00044 1.91804 A22 1.92428 0.00002 0.00059 -0.00023 0.00036 1.92464 A23 1.86744 -0.00008 -0.00064 0.00041 -0.00023 1.86721 A24 1.91309 0.00001 0.00040 -0.00026 0.00014 1.91323 A25 1.91350 -0.00016 -0.00065 0.00004 -0.00061 1.91289 A26 1.92751 0.00008 -0.00012 0.00001 -0.00012 1.92739 A27 1.94630 -0.00015 -0.00014 0.00004 -0.00010 1.94620 A28 1.93288 0.00033 0.00156 -0.00063 0.00094 1.93382 A29 1.88273 -0.00006 -0.00027 -0.00014 -0.00041 1.88232 A30 1.90819 -0.00008 0.00043 -0.00047 -0.00003 1.90816 A31 1.90295 0.00006 -0.00072 0.00051 -0.00021 1.90274 A32 1.88956 -0.00011 -0.00095 0.00074 -0.00021 1.88935 A33 1.92173 -0.00005 0.00013 -0.00033 -0.00020 1.92153 A34 1.92809 0.00000 -0.00016 0.00023 0.00007 1.92816 A35 1.93296 0.00003 -0.00004 0.00014 0.00010 1.93306 A36 1.89705 0.00002 0.00005 -0.00003 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-2.98214 -0.00007 -0.00108 0.00114 0.00005 -2.98209 D8 0.00278 -0.00002 -0.00022 -0.00024 -0.00046 0.00232 D9 3.11225 -0.00001 -0.00093 0.00094 0.00000 3.11225 D10 -0.00391 0.00001 -0.00001 0.00031 0.00029 -0.00361 D11 -3.13751 -0.00001 0.00063 -0.00092 -0.00029 -3.13780 D12 -3.10956 -0.00000 0.00080 -0.00103 -0.00024 -3.10980 D13 0.04002 -0.00002 0.00144 -0.00226 -0.00082 0.03920 D14 -1.57985 -0.00006 -0.00051 -0.00032 -0.00083 -1.58068 D15 2.55978 0.00002 -0.00058 0.00053 -0.00005 2.55972 D16 0.51832 0.00001 -0.00032 0.00016 -0.00015 0.51816 D17 1.52231 -0.00005 -0.00139 0.00113 -0.00026 1.52205 D18 -0.62124 0.00003 -0.00147 0.00198 0.00051 -0.62073 D19 -2.66271 0.00002 -0.00120 0.00161 0.00041 -2.66229 D20 -0.00087 0.00003 0.00039 0.00010 0.00050 -0.00037 D21 3.13410 -0.00000 -0.00007 0.00008 0.00001 3.13411 D22 -0.00137 -0.00002 -0.00040 0.00007 -0.00033 -0.00170 D23 -3.13623 0.00001 0.00007 0.00010 0.00016 -3.13606 D24 0.00311 0.00001 0.00023 -0.00022 0.00001 0.00312 D25 3.13637 0.00003 -0.00044 0.00106 0.00061 3.13698 D26 -0.00489 -0.00007 -0.00153 -0.00036 -0.00189 -0.00678 D27 -3.11951 -0.00001 0.00102 -0.00114 -0.00012 -3.11963 D28 0.01186 0.00001 0.00075 -0.00054 0.00021 0.01207 D29 3.13978 0.00002 0.00065 -0.00014 0.00051 3.14029 D30 0.89510 -0.00001 0.00159 0.00300 0.00459 0.89969 D31 3.01219 0.00010 0.00282 0.00259 0.00541 3.01760 D32 -1.15251 0.00011 0.00251 0.00246 0.00497 -1.14754 D33 3.02588 -0.00007 0.00169 0.00214 0.00383 3.02971 D34 -1.14021 0.00004 0.00292 0.00172 0.00464 -1.13557 D35 0.97827 0.00004 0.00261 0.00159 0.00420 0.98248 D36 -1.16643 -0.00007 0.00142 0.00250 0.00392 -1.16251 D37 0.95066 0.00004 0.00266 0.00208 0.00474 0.95540 D38 3.06915 0.00005 0.00235 0.00195 0.00430 3.07344 D39 -1.04625 0.00006 0.00104 0.00071 0.00175 -1.04450 D40 1.08293 0.00009 0.00259 -0.00030 0.00229 1.08522 D41 -3.13534 0.00011 0.00217 0.00015 0.00233 -3.13301 D42 3.12387 -0.00011 -0.00009 0.00096 0.00088 3.12475 D43 -1.03013 -0.00008 0.00147 -0.00005 0.00142 -1.02871 D44 1.03478 -0.00006 0.00105 0.00041 0.00146 1.03624 D45 1.01384 0.00004 0.00054 0.00108 0.00161 1.01546 D46 -3.14016 0.00006 0.00209 0.00006 0.00216 -3.13800 D47 -1.07524 0.00008 0.00168 0.00052 0.00220 -1.07305 D48 -0.01857 0.00004 0.00293 -0.00057 0.00236 -0.01621 D49 3.14149 0.00006 0.00283 -0.00021 0.00262 -3.13908 D50 2.06020 0.00006 0.00268 -0.00026 0.00242 2.06263 D51 -1.06292 0.00007 0.00258 0.00011 0.00268 -1.06024 D52 -2.11320 0.00002 0.00268 -0.00055 0.00213 -2.11107 D53 1.04686 0.00004 0.00257 -0.00018 0.00239 1.04925 D54 0.99821 0.00013 0.00207 -0.00189 0.00018 0.99839 D55 3.09374 0.00012 0.00211 -0.00198 0.00013 3.09386 D56 -1.09693 0.00013 0.00182 -0.00154 0.00029 -1.09664 D57 -1.14515 -0.00014 -0.00012 -0.00079 -0.00092 -1.14607 D58 0.95037 -0.00014 -0.00008 -0.00089 -0.00097 0.94940 D59 3.04288 -0.00013 -0.00036 -0.00045 -0.00081 3.04208 D60 3.07530 0.00000 0.00119 -0.00171 -0.00053 3.07478 D61 -1.11236 -0.00000 0.00123 -0.00181 -0.00058 -1.11294 D62 0.98016 0.00001 0.00095 -0.00136 -0.00042 0.97974 D63 2.38690 0.00003 0.00166 -0.00348 -0.00181 2.38509 D64 -0.78398 -0.00004 -0.00110 -0.00264 -0.00374 -0.78772 D65 -1.74494 0.00001 0.00283 -0.00417 -0.00134 -1.74627 D66 1.36737 -0.00006 0.00007 -0.00333 -0.00326 1.36411 D67 0.32614 -0.00003 0.00167 -0.00339 -0.00173 0.32441 D68 -2.84474 -0.00009 -0.00109 -0.00256 -0.00365 -2.84839 D69 -0.01322 0.00005 0.00037 0.00117 0.00154 -0.01167 D70 -3.14002 0.00005 0.00048 0.00074 0.00122 -3.13880 D71 3.10560 -0.00000 -0.00014 0.00020 0.00006 3.10566 D72 -0.02120 -0.00001 -0.00003 -0.00023 -0.00026 -0.02147 D73 2.84454 0.00000 -0.00041 0.00051 0.00010 2.84464 D74 -0.30009 -0.00000 -0.00042 0.00046 0.00004 -0.30005 D75 -0.31257 0.00001 -0.00053 0.00096 0.00043 -0.31214 D76 2.82598 0.00000 -0.00053 0.00091 0.00038 2.82636 D77 3.12705 -0.00000 0.00005 -0.00013 -0.00008 3.12696 D78 -0.03352 -0.00000 0.00024 -0.00034 -0.00010 -0.03362 D79 -0.01154 -0.00000 0.00005 -0.00008 -0.00003 -0.01157 D80 3.11108 0.00000 0.00024 -0.00029 -0.00005 3.11103 D81 -3.13014 0.00000 -0.00008 0.00014 0.00006 -3.13008 D82 0.00485 -0.00000 -0.00024 0.00028 0.00004 0.00489 D83 0.00848 -0.00000 -0.00008 0.00010 0.00001 0.00849 D84 -3.13971 -0.00000 -0.00024 0.00023 -0.00001 -3.13972 D85 0.00650 0.00000 0.00003 -0.00001 0.00002 0.00652 D86 3.13875 0.00000 0.00008 -0.00006 0.00002 3.13877 D87 -3.11632 -0.00000 -0.00016 0.00020 0.00004 -3.11627 D88 0.01593 0.00000 -0.00011 0.00015 0.00004 0.01597 D89 3.14022 0.00000 -0.00007 0.00009 0.00002 3.14025 D90 0.00171 -0.00000 -0.00009 0.00009 0.00000 0.00172 D91 0.00793 -0.00000 -0.00011 0.00014 0.00003 0.00796 D92 -3.13058 -0.00000 -0.00013 0.00014 0.00001 -3.13057 D93 3.13995 -0.00000 0.00004 -0.00008 -0.00004 3.13991 D94 0.00090 0.00000 0.00016 -0.00018 -0.00002 0.00089 D95 -0.00473 -0.00000 0.00005 -0.00008 -0.00002 -0.00475 D96 3.13941 0.00000 0.00018 -0.00018 0.00000 3.13941 D97 -0.00044 0.00000 0.00003 -0.00002 0.00001 -0.00043 D98 -3.13540 0.00000 0.00019 -0.00015 0.00004 -3.13536 D99 3.13860 -0.00000 -0.00009 0.00008 -0.00001 3.13859 D100 0.00364 0.00000 0.00006 -0.00005 0.00002 0.00366 D101 -3.12468 -0.00000 -0.00004 -0.00000 -0.00004 -3.12472 D102 0.01321 0.00001 0.00037 -0.00034 0.00003 0.01325 D103 -0.00060 -0.00002 0.00006 -0.00035 -0.00029 -0.00089 D104 3.13730 -0.00001 0.00047 -0.00069 -0.00022 3.13708 D105 -0.01451 0.00003 0.00067 -0.00064 0.00003 -0.01448 D106 3.12403 -0.00000 -0.00010 0.00008 -0.00002 3.12400 D107 -3.13825 0.00004 0.00057 -0.00029 0.00028 -3.13797 D108 0.00028 0.00001 -0.00021 0.00043 0.00023 0.00051 D109 -3.14105 0.00001 -0.00002 0.00010 0.00008 -3.14097 D110 0.00051 0.00001 0.00008 0.00013 0.00021 0.00071 D111 0.00427 -0.00001 -0.00043 0.00044 0.00001 0.00427 D112 -3.13736 0.00000 -0.00033 0.00046 0.00013 -3.13723 D113 3.14150 0.00001 0.00002 0.00007 0.00009 3.14159 D114 -0.00092 0.00000 0.00003 0.00003 0.00006 -0.00086 D115 -0.00006 0.00000 -0.00008 0.00005 -0.00003 -0.00009 D116 3.14071 -0.00001 -0.00007 0.00001 -0.00006 3.14065 D117 -0.00027 -0.00001 -0.00006 0.00002 -0.00004 -0.00031 D118 -3.14105 -0.00001 -0.00017 0.00012 -0.00004 -3.14109 D119 -3.14102 -0.00000 -0.00007 0.00006 -0.00001 -3.14103 D120 0.00138 -0.00001 -0.00017 0.00016 -0.00001 0.00137 D121 3.13873 -0.00003 -0.00055 0.00045 -0.00011 3.13862 D122 0.00015 -0.00000 0.00021 -0.00027 -0.00006 0.00009 D123 -0.00365 -0.00002 -0.00045 0.00034 -0.00011 -0.00376 D124 3.14096 0.00000 0.00031 -0.00037 -0.00006 3.14090 Item Value Threshold Converged? Maximum Force 0.000361 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.035654 0.000006 NO RMS Displacement 0.006948 0.000004 NO Predicted change in Energy=-3.657743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975782 7.920823 6.663314 2 9 0 -2.012176 10.808364 2.821792 3 9 0 2.346322 9.409083 -0.073819 4 8 0 1.086645 8.425152 4.445670 5 7 0 1.128992 11.183751 5.098493 6 7 0 2.117387 10.903454 5.977566 7 7 0 2.742448 12.572773 4.592126 8 7 0 -0.487027 7.383794 6.488731 9 7 0 3.763704 4.259926 12.001795 10 6 0 3.057522 11.759660 5.633700 11 6 0 1.524358 12.177820 4.282971 12 6 0 -0.104612 10.427863 5.106249 13 6 0 -0.057052 9.192393 4.168179 14 6 0 -1.347554 8.332482 4.366771 15 6 0 -1.356581 7.108697 3.440066 16 6 0 -1.471268 7.875758 5.797249 17 6 0 -2.191886 7.229889 8.028650 18 6 0 -0.871268 7.017247 7.764048 19 6 0 2.983572 4.730398 11.288639 20 6 0 0.123836 6.438192 8.684025 21 6 0 -0.113060 6.380982 10.061191 22 6 0 0.818243 5.820341 10.917196 23 6 0 2.014562 5.311050 10.404251 24 6 0 2.266212 5.371660 9.031517 25 6 0 1.326185 5.931459 8.182920 26 6 0 0.057191 9.654369 2.718953 27 6 0 1.167078 9.311537 1.951311 28 6 0 1.264583 9.755635 0.644237 29 6 0 0.293024 10.540957 0.050449 30 6 0 -0.819292 10.890999 0.805279 31 6 0 -0.913739 10.445433 2.110082 32 1 0 4.002777 11.805092 6.155716 33 1 0 0.898978 12.577391 3.497690 34 1 0 0.947730 8.008667 5.316780 35 1 0 -2.208705 8.962251 4.133078 36 1 0 -2.742192 7.003124 8.928823 37 1 0 -1.026466 6.793861 10.474112 38 1 0 0.628941 5.781857 11.983559 39 1 0 3.195179 4.978158 8.635616 40 1 0 1.516656 5.974238 7.117820 41 1 0 1.949357 8.702125 2.382450 42 1 0 0.409632 10.867638 -0.975609 43 1 0 -1.614284 11.503374 0.396921 44 1 0 -0.925539 11.086446 4.822123 45 1 0 -0.255680 10.103981 6.135474 46 1 0 -0.466510 6.501569 3.612160 47 1 0 -2.240411 6.494866 3.626456 48 1 0 -1.369386 7.416430 2.393195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901399 0.000000 3 F 8.713705 5.416554 0.000000 4 O 4.655707 4.233127 4.793817 0.000000 5 N 5.472159 3.897591 5.602156 2.835108 0.000000 6 N 5.941945 5.198196 6.237372 3.090488 1.352131 7 N 7.656932 5.371561 5.651274 4.468321 2.188386 8 N 2.552014 5.244063 7.429450 2.781182 4.357058 9 N 9.344636 12.669462 13.203910 9.033869 10.126037 10 C 7.224786 5.874830 6.213436 4.051508 2.082630 11 C 6.636213 4.064176 5.227155 3.781611 1.345201 12 C 4.117441 3.000387 5.820489 2.422047 1.446791 13 C 4.044944 2.871694 4.880339 1.404886 2.497537 14 C 2.845118 2.993104 5.875596 2.437240 3.846873 15 C 3.697390 3.807834 5.599165 2.951889 5.053169 16 C 1.736566 4.212612 7.168997 2.944744 4.265258 17 C 1.719310 6.320534 9.539089 5.001517 5.936924 18 C 2.541071 6.332466 8.803745 4.102103 5.335351 19 C 8.190626 11.557970 12.304537 8.004734 9.132532 20 C 3.986113 7.617527 9.511333 4.778981 6.032139 21 C 4.702325 8.695818 10.859852 6.095244 7.016954 22 C 6.074716 9.921049 11.662612 6.981242 7.919598 23 C 6.760847 10.194545 11.255838 6.786999 7.963913 24 C 6.291670 9.296398 9.960639 5.634286 7.109313 25 C 4.977318 7.979383 9.017111 4.499214 6.094189 26 C 5.268974 2.371616 3.619373 2.356331 3.024893 27 C 6.426534 3.620205 2.345481 2.648391 3.662157 28 C 7.587919 4.072730 1.343824 4.031468 4.679562 29 C 7.828165 3.614664 2.347896 4.942108 5.157013 30 C 6.912956 2.344382 3.604164 4.792227 4.723685 31 C 5.599785 1.358239 4.058502 3.679408 3.694383 32 H 8.002842 6.948969 6.876904 4.780384 3.124488 33 H 6.835098 3.472912 4.988853 4.263211 2.134880 34 H 4.149074 4.777479 5.742455 0.975495 3.187736 35 H 2.841667 2.272933 6.216584 3.353434 4.123992 36 H 2.455457 7.232468 10.617400 6.064719 6.865503 37 H 4.426291 8.697462 11.378661 6.593061 7.267351 38 H 6.773051 10.778647 12.707735 8.001017 8.765537 39 H 7.115477 9.742094 9.808563 5.820939 7.435708 40 H 4.917090 7.367312 8.012876 3.651339 5.600623 41 H 6.572155 4.508105 2.586625 2.253411 3.769397 42 H 8.859903 4.504323 2.586770 5.984509 6.124715 43 H 7.345477 2.553695 4.504892 5.758718 5.452752 44 H 4.196981 2.293345 6.122815 3.357541 2.075318 45 H 3.527569 3.816009 6.768207 2.734180 2.039252 46 H 4.197650 4.643516 5.472851 2.609061 5.165040 47 H 3.434622 4.393840 6.574406 3.932737 5.958641 48 H 4.590080 3.478805 4.885008 3.355929 5.268134 6 7 8 9 10 6 N 0.000000 7 N 2.257603 0.000000 8 N 4.408205 6.399385 0.000000 9 N 9.118013 11.182557 7.630278 0.000000 10 C 1.317265 1.358419 5.695886 9.863941 0.000000 11 C 2.201668 1.317310 5.647455 11.282197 2.085646 12 C 2.433651 3.601487 3.365094 10.027755 3.471452 13 C 3.306024 4.409524 2.973361 10.014637 4.294087 14 C 4.605472 5.895674 2.478555 10.050088 5.723229 15 C 5.736510 6.927150 3.182163 10.374778 6.777005 16 C 4.698713 6.424147 1.299580 8.886820 5.968365 17 C 6.022613 8.043865 2.302516 7.750846 7.335591 18 C 5.217871 7.347373 1.381459 6.858884 6.516460 19 C 8.189286 10.315245 6.490353 1.156953 9.021881 20 C 5.589072 7.825206 2.467109 5.385266 6.799192 21 C 6.488732 8.740874 3.729337 4.826398 7.654113 22 C 7.205954 9.450102 4.874363 3.505280 8.258645 23 C 7.133099 9.329697 5.087781 2.591622 8.088912 24 C 6.320563 8.472958 4.253794 3.507277 7.278590 25 C 5.496392 7.681579 2.875290 4.829009 6.592722 26 C 4.052551 4.385939 4.434288 11.358231 4.682946 27 C 4.432608 4.482338 5.200043 11.544413 4.809062 28 C 5.521699 5.070126 6.546135 12.862447 5.667935 29 C 6.212118 5.545699 7.213019 13.940289 6.348258 30 C 5.947839 5.463933 6.686742 13.796266 6.252832 31 C 4.935072 4.904469 5.359878 12.569207 5.469368 32 H 2.097471 2.150018 6.310081 9.547949 1.080774 33 H 3.230537 2.143873 6.151487 12.235468 3.144922 34 H 3.191320 4.957539 1.955113 8.165304 4.315276 35 H 5.087777 6.144958 3.317349 10.940669 6.149025 36 H 6.894781 8.939195 3.344357 7.700323 8.192628 37 H 6.855034 9.066327 4.064759 5.630309 8.047838 38 H 8.032321 10.257521 5.831357 3.484731 9.052781 39 H 6.583009 8.615855 4.894368 3.488587 7.417494 40 H 5.094921 7.170938 2.529298 5.642810 6.168305 41 H 4.218879 4.526983 4.953333 10.749734 4.598606 42 H 7.159913 6.272893 8.285985 14.944052 7.175653 43 H 6.740094 6.142025 7.439880 14.699095 7.022486 44 H 3.260050 3.964365 4.084056 10.960751 4.120272 45 H 2.509091 4.179190 2.752768 9.204463 3.737694 46 H 5.625678 6.936660 3.008887 9.659485 6.644768 47 H 6.629764 7.918482 3.472343 10.544699 7.734027 48 H 6.096280 6.952003 4.189635 11.341840 6.997287 11 12 13 14 15 11 C 0.000000 12 C 2.528573 0.000000 13 C 3.380357 1.551975 0.000000 14 C 4.800159 2.546048 1.563420 0.000000 15 C 5.891206 3.919243 2.561389 1.535094 0.000000 16 C 5.456606 2.976318 2.527331 1.506708 2.481502 17 C 7.233437 4.808761 4.828268 3.916372 4.665569 18 C 6.669965 4.391350 4.280710 3.673987 4.352093 19 C 10.328252 8.956558 8.936205 8.924457 9.278650 20 C 7.367094 5.363781 5.292562 4.938826 5.490020 21 C 8.346994 6.397560 6.529530 6.144815 6.776077 22 C 9.215698 7.473154 7.595138 7.342316 7.892858 23 C 9.212107 7.664301 7.631842 7.542151 7.943300 24 C 8.332038 6.825959 6.606634 6.601941 6.885219 25 C 7.366540 5.633004 5.353988 5.241831 5.574746 26 C 3.311576 2.514688 1.525361 2.536927 2.999867 27 C 3.712124 3.580086 2.535191 3.621653 3.665754 28 C 4.378909 4.715521 3.805539 4.765069 4.657622 29 C 4.702100 5.072674 4.347054 5.118544 5.098147 30 C 4.386678 4.384473 3.843874 4.416933 4.640753 31 C 3.696881 3.103549 2.557300 3.121763 3.619223 32 H 3.128683 4.457441 5.220988 6.624605 7.625851 33 H 1.080473 2.866204 3.580748 4.880724 5.915867 34 H 4.333947 2.646556 1.931342 2.505135 3.105134 35 H 4.929312 2.742679 2.164211 1.092155 2.154541 36 H 8.158730 5.770420 5.887836 4.952225 5.661936 37 H 8.592086 6.547498 6.815974 6.306351 7.048823 38 H 10.050332 8.331919 8.554678 8.272103 8.870969 39 H 8.577430 7.283155 6.949445 7.078909 7.228517 40 H 6.820620 5.148758 4.640416 4.618797 4.802954 41 H 3.984101 3.823093 2.730361 3.865719 3.819266 42 H 5.532798 6.119383 5.429806 6.168933 6.061958 43 H 5.040569 5.060989 4.689135 5.087771 5.351666 44 H 2.735649 1.090128 2.183884 2.823077 4.233010 45 H 3.301684 1.089507 2.177314 2.731064 4.177193 46 H 6.052551 4.216522 2.778011 2.167468 1.091076 47 H 6.848391 4.713798 3.512431 2.173037 1.092101 48 H 5.883523 4.246063 2.833166 2.175920 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.432198 0.000000 18 C 2.228304 1.363548 0.000000 19 C 7.739138 6.607598 5.701949 0.000000 20 C 3.597836 2.533548 1.473735 4.228318 0.000000 21 C 4.718081 3.028760 2.501316 3.717551 1.398564 22 C 5.973313 4.403567 3.772185 2.452467 2.418884 23 C 6.320855 5.198041 4.267294 1.434671 2.793649 24 C 5.540736 4.932889 3.762740 2.453656 2.418267 25 C 4.159023 3.753204 2.486602 3.719539 1.397686 26 C 3.869825 6.255344 5.767965 10.307701 6.777190 27 C 4.879915 7.249135 6.573168 10.558039 7.394180 28 C 6.129629 8.535580 7.921637 11.895849 8.771825 29 C 6.575844 8.988306 8.559890 12.934395 9.560331 30 C 5.868263 8.213698 7.964491 12.740315 9.098990 31 C 4.528716 6.855861 6.612230 11.493327 7.768608 32 H 6.747839 7.925542 7.019010 8.799828 7.088169 33 H 5.745554 7.660210 7.228470 11.252543 8.073951 34 H 2.469831 4.221128 3.206366 7.110190 3.805723 35 H 2.119845 4.263431 4.330787 9.801550 5.702871 36 H 3.490486 1.079153 2.203919 6.596847 2.931414 37 H 4.820933 2.743831 2.723680 4.582766 2.157338 38 H 6.860447 5.069040 4.645546 2.670725 3.401887 39 H 6.182891 5.870193 4.631793 2.672956 3.401057 40 H 3.779865 4.019895 2.684709 4.592898 2.146672 41 H 4.903510 7.155204 6.305262 9.806346 6.940300 42 H 7.639420 10.053746 9.635757 13.953590 10.630625 43 H 6.507196 8.765819 8.657480 13.625088 9.866773 44 H 3.399589 5.172861 5.021578 9.874023 6.133656 45 H 2.560669 3.948850 3.543885 8.119314 4.480753 46 H 2.769936 4.797161 4.203323 8.600491 5.106499 47 H 2.685291 4.463399 4.389431 9.439937 5.583178 48 H 3.436415 5.698216 5.408653 10.261186 6.539205 21 22 23 24 25 21 C 0.000000 22 C 1.383614 0.000000 23 C 2.406079 1.397737 0.000000 24 C 2.782066 2.419445 1.396926 0.000000 25 C 2.408609 2.783275 2.406882 1.384609 0.000000 26 C 8.040678 9.082409 9.042097 7.941651 6.732410 27 C 8.717630 9.627941 9.390119 8.176799 7.091065 28 C 10.097782 11.009971 10.750567 9.516772 8.453394 29 C 10.848284 11.859438 11.726758 10.548681 9.404891 30 C 10.320413 11.429959 11.458919 10.375665 9.144928 31 C 8.965545 10.097351 10.184797 9.152132 7.891298 32 H 7.849447 8.284335 8.010970 7.257750 6.765594 33 H 9.082910 10.035603 10.086864 9.187770 8.142623 34 H 5.126799 6.014167 5.856418 4.742517 3.559885 35 H 6.796853 8.065871 8.396122 7.543999 6.171092 36 H 2.929447 4.246093 5.259915 5.268427 4.272766 37 H 1.084105 2.132374 3.384000 3.865936 3.395329 38 H 2.145930 1.083719 2.153095 3.400511 3.866961 39 H 3.865827 3.400692 2.152381 1.083772 2.146359 40 H 3.388930 3.866099 3.389448 2.141767 1.082843 41 H 8.282773 9.078876 8.709359 7.443284 6.458358 42 H 11.925362 12.925982 12.765293 11.566989 10.444357 43 H 11.040412 12.202060 12.315034 11.278848 10.015707 44 H 7.088678 8.241515 8.553336 7.782355 6.552794 45 H 5.412238 6.509051 6.807984 6.094412 4.909610 46 H 6.459835 7.448370 7.328407 6.173644 4.942735 47 H 6.778231 7.935065 8.089792 7.126424 5.813726 48 H 7.838921 8.943815 8.947668 7.840024 6.556841 26 27 28 29 30 26 C 0.000000 27 C 1.392357 0.000000 28 C 2.402602 1.383897 0.000000 29 C 2.821803 2.426668 1.383200 0.000000 30 C 2.441235 2.784556 2.378554 1.389080 0.000000 31 C 1.392556 2.375022 2.714702 2.389035 1.382013 32 H 5.657260 5.651197 6.486476 7.254970 7.260515 33 H 3.139919 3.623392 4.029660 4.049409 3.611848 34 H 3.201577 3.615518 4.998495 5.880083 5.637716 35 H 2.759178 4.034603 4.986502 5.041708 4.089595 36 H 7.309455 8.324473 9.605464 10.027678 9.208968 37 H 8.336624 9.153604 10.518909 11.155022 10.503132 38 H 10.057642 10.648673 12.032256 12.851498 12.375567 39 H 8.168281 8.220177 9.508608 10.633547 10.601502 40 H 5.918060 6.160567 7.501319 8.502937 8.335428 41 H 2.144830 1.081307 2.144804 3.400437 3.865754 42 H 3.904616 3.400299 2.142754 1.083104 2.163877 43 H 3.406536 3.867332 3.376927 2.164281 1.083408 44 H 2.727623 3.971260 4.901267 4.954929 4.022999 45 H 3.460153 4.489926 5.708435 6.125321 5.417383 46 H 3.318468 3.650062 4.732251 5.438688 5.222081 47 H 4.010610 4.727655 5.640144 5.964643 5.413372 48 H 2.673876 3.196927 3.933005 4.244376 3.859625 31 32 33 34 35 31 C 0.000000 32 H 6.510603 0.000000 33 H 3.123563 4.158739 0.000000 34 H 4.436869 4.944690 4.917794 0.000000 35 H 2.822991 7.124276 4.809433 3.503364 0.000000 36 H 7.854169 8.731760 8.592310 5.260560 5.207874 37 H 9.127085 8.309889 9.264287 5.654314 6.805021 38 H 11.027890 9.034705 10.874842 7.036068 8.932928 39 H 9.452878 7.308156 9.456171 5.024906 8.083799 40 H 7.139737 6.411341 7.555693 2.776026 5.631627 41 H 3.363128 5.299289 4.167102 3.177174 4.519054 42 H 3.383941 8.040231 4.813846 6.932347 6.048543 43 H 2.131883 8.050225 4.133373 6.556059 4.557358 44 H 2.786791 5.155891 2.702943 3.636832 2.575559 45 H 4.093094 4.585700 3.795906 2.551234 3.021166 46 H 4.243856 7.387256 6.228424 2.679020 3.059666 47 H 4.434684 8.577473 6.846127 3.913187 2.519060 48 H 3.076138 7.891581 5.744641 3.777185 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.318496 0.000000 38 H 4.710355 2.458242 0.000000 39 H 6.280034 4.949659 4.294209 0.000000 40 H 4.740899 4.289982 4.949795 2.472512 0.000000 41 H 8.231175 8.830174 10.121895 7.383907 5.482000 42 H 11.089014 12.237407 13.923121 11.611240 9.522314 43 H 9.711734 11.138887 13.115563 11.557919 9.249034 44 H 6.069493 7.097989 9.046615 8.296640 6.113036 45 H 4.858071 5.511331 7.325531 6.665823 4.600104 46 H 5.804928 6.890962 8.473389 6.400301 4.062103 47 H 5.350253 6.960851 8.864691 7.545709 5.155215 48 H 6.691028 8.112115 9.931779 8.108529 5.721123 41 42 43 44 45 41 H 0.000000 42 H 4.282145 0.000000 43 H 4.948623 2.526704 0.000000 44 H 4.461168 5.953508 4.497845 0.000000 45 H 4.573028 7.182849 6.060949 1.771677 0.000000 46 H 3.491568 6.393576 6.055840 4.764012 4.403287 47 H 4.896294 6.879161 5.992252 4.923527 4.822866 48 H 3.559099 5.140484 4.555018 4.423314 4.740034 46 47 48 46 H 0.000000 47 H 1.773971 0.000000 48 H 1.771450 1.768869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307375 0.0724582 0.0653985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5875034750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.004640 0.001200 -0.001362 Rot= 1.000000 -0.000033 -0.000031 0.000115 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1736 1634. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826118 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000057115 0.000048629 0.000048773 2 9 -0.000009131 0.000012768 -0.000004763 3 9 -0.000026121 0.000011184 0.000018706 4 8 -0.000027975 0.000012234 0.000036313 5 7 -0.000005908 -0.000076743 -0.000010160 6 7 -0.000005230 0.000048676 -0.000065119 7 7 -0.000027245 -0.000037905 0.000023943 8 7 0.000066013 -0.000009231 -0.000008438 9 7 0.000003780 0.000027130 0.000052415 10 6 0.000098769 0.000013288 0.000054905 11 6 -0.000017528 0.000064913 -0.000021887 12 6 -0.000011310 0.000084494 0.000027123 13 6 0.000060214 -0.000060615 0.000048237 14 6 -0.000031160 -0.000037217 0.000004446 15 6 0.000010133 0.000003352 -0.000019155 16 6 -0.000077179 -0.000016236 -0.000021882 17 6 -0.000026652 -0.000054979 0.000024199 18 6 -0.000028178 0.000056908 -0.000013045 19 6 -0.000015869 -0.000048898 -0.000122824 20 6 -0.000030474 0.000016188 0.000003041 21 6 -0.000010004 -0.000008124 0.000068270 22 6 -0.000064930 0.000034110 0.000013194 23 6 0.000016169 0.000017949 0.000043802 24 6 0.000019251 0.000001969 -0.000043403 25 6 0.000069556 -0.000029448 -0.000014820 26 6 0.000033580 0.000021540 -0.000000068 27 6 -0.000010678 0.000002027 0.000004174 28 6 0.000053272 -0.000022872 -0.000052723 29 6 -0.000030015 0.000019687 0.000030801 30 6 -0.000002914 0.000005951 -0.000004961 31 6 0.000006331 -0.000025604 -0.000042069 32 1 0.000004257 -0.000001947 0.000006390 33 1 -0.000003273 -0.000018872 0.000006230 34 1 -0.000028587 0.000012854 -0.000060943 35 1 0.000007497 -0.000038336 0.000002707 36 1 -0.000009008 -0.000010532 0.000002683 37 1 0.000004173 -0.000008141 0.000007560 38 1 -0.000016288 0.000005522 0.000005357 39 1 0.000009000 -0.000002721 -0.000015843 40 1 0.000007268 -0.000006499 0.000002779 41 1 -0.000005909 -0.000001707 0.000004062 42 1 0.000003364 0.000000024 -0.000005478 43 1 0.000001203 0.000000061 -0.000000801 44 1 -0.000000529 -0.000032508 0.000020676 45 1 -0.000021723 0.000007408 -0.000016691 46 1 -0.000001301 0.000003863 0.000006194 47 1 0.000014708 0.000015550 -0.000002853 48 1 -0.000000535 0.000000855 -0.000019054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122824 RMS 0.000032540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095269 RMS 0.000021365 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= -3.41D-06 DEPred=-3.66D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 4.2598D-01 5.5112D-02 Trust test= 9.33D-01 RLast= 1.84D-02 DXMaxT set to 2.53D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00262 0.00301 0.00496 0.00778 0.00922 Eigenvalues --- 0.01098 0.01113 0.01282 0.01522 0.01608 Eigenvalues --- 0.01661 0.01759 0.01811 0.01899 0.01974 Eigenvalues --- 0.02122 0.02127 0.02177 0.02183 0.02212 Eigenvalues --- 0.02213 0.02216 0.02224 0.02238 0.02243 Eigenvalues --- 0.02246 0.02263 0.02264 0.02273 0.02282 Eigenvalues --- 0.02297 0.02302 0.02386 0.02462 0.02483 Eigenvalues --- 0.02550 0.02749 0.03239 0.04409 0.04561 Eigenvalues --- 0.05068 0.05411 0.05469 0.05574 0.05614 Eigenvalues --- 0.05877 0.06895 0.07977 0.09587 0.12751 Eigenvalues --- 0.15728 0.15936 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16060 0.16270 0.17588 Eigenvalues --- 0.18716 0.19082 0.20725 0.22005 0.22086 Eigenvalues --- 0.22367 0.22892 0.23077 0.23542 0.23664 Eigenvalues --- 0.23773 0.24118 0.24569 0.24912 0.24991 Eigenvalues --- 0.24999 0.24999 0.25089 0.25149 0.25201 Eigenvalues --- 0.26402 0.27720 0.28970 0.29335 0.29858 Eigenvalues --- 0.30643 0.31670 0.32971 0.34560 0.34645 Eigenvalues --- 0.34684 0.34714 0.34949 0.35031 0.35314 Eigenvalues --- 0.35468 0.35529 0.35533 0.35577 0.35618 Eigenvalues --- 0.35651 0.35826 0.35923 0.36007 0.36119 Eigenvalues --- 0.38540 0.38601 0.40375 0.42174 0.42784 Eigenvalues --- 0.43418 0.43485 0.44097 0.46063 0.46665 Eigenvalues --- 0.46919 0.47076 0.47205 0.47308 0.47437 Eigenvalues --- 0.48213 0.48515 0.48603 0.50372 0.52179 Eigenvalues --- 0.52561 0.53161 0.54054 0.56026 0.59916 Eigenvalues --- 0.63813 0.65027 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.35356117D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34711 -0.33452 0.06141 -0.00144 -0.01670 RFO-DIIS coefs: -0.06508 0.00922 Iteration 1 RMS(Cart)= 0.00279338 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28163 0.00000 -0.00013 0.00003 -0.00011 3.28153 R2 3.24902 -0.00001 0.00002 -0.00001 0.00001 3.24904 R3 2.56670 0.00001 0.00001 0.00005 0.00006 2.56676 R4 2.53946 -0.00003 0.00004 -0.00015 -0.00012 2.53934 R5 2.65485 -0.00006 -0.00001 -0.00022 -0.00023 2.65462 R6 1.84342 -0.00006 0.00010 -0.00017 -0.00007 1.84335 R7 2.55516 0.00001 -0.00003 0.00002 -0.00001 2.55515 R8 2.54206 0.00002 -0.00003 0.00008 0.00005 2.54211 R9 2.73404 0.00003 -0.00001 -0.00006 -0.00007 2.73396 R10 2.48927 0.00001 0.00002 0.00002 0.00004 2.48931 R11 2.56704 0.00000 -0.00002 -0.00001 -0.00004 2.56700 R12 2.48936 0.00003 0.00002 -0.00002 0.00000 2.48936 R13 2.45585 0.00003 0.00006 -0.00000 0.00006 2.45591 R14 2.61058 0.00002 0.00001 0.00000 0.00001 2.61059 R15 2.18633 0.00002 -0.00001 -0.00000 -0.00001 2.18631 R16 2.04237 0.00001 0.00000 0.00002 0.00002 2.04239 R17 2.04180 -0.00001 0.00001 -0.00000 0.00001 2.04181 R18 2.93281 0.00005 -0.00002 0.00011 0.00009 2.93290 R19 2.06004 -0.00002 0.00003 -0.00004 -0.00001 2.06003 R20 2.05887 -0.00002 -0.00000 0.00001 0.00001 2.05888 R21 2.95443 0.00004 0.00018 -0.00007 0.00012 2.95455 R22 2.88252 0.00006 -0.00009 0.00022 0.00013 2.88265 R23 2.90091 0.00000 0.00001 0.00000 0.00001 2.90092 R24 2.84727 0.00003 0.00014 -0.00005 0.00009 2.84736 R25 2.06387 -0.00003 0.00001 -0.00003 -0.00003 2.06385 R26 2.06183 -0.00000 0.00000 -0.00001 -0.00000 2.06183 R27 2.06377 -0.00002 0.00001 -0.00004 -0.00003 2.06374 R28 2.06214 0.00002 -0.00000 0.00004 0.00004 2.06218 R29 2.57673 -0.00000 -0.00002 0.00002 -0.00000 2.57673 R30 2.03930 0.00001 -0.00000 0.00002 0.00001 2.03932 R31 2.78495 -0.00000 0.00000 -0.00003 -0.00003 2.78493 R32 2.71113 -0.00004 0.00003 -0.00006 -0.00003 2.71110 R33 2.64290 0.00005 -0.00002 0.00006 0.00004 2.64294 R34 2.64124 0.00007 -0.00003 0.00008 0.00006 2.64130 R35 2.61465 -0.00005 0.00000 -0.00008 -0.00008 2.61457 R36 2.04866 -0.00000 0.00000 0.00001 0.00001 2.04867 R37 2.64134 0.00007 -0.00002 0.00011 0.00009 2.64142 R38 2.04793 0.00001 -0.00000 0.00003 0.00002 2.04796 R39 2.63981 0.00003 -0.00002 0.00004 0.00002 2.63982 R40 2.61653 -0.00004 0.00001 -0.00007 -0.00006 2.61647 R41 2.04803 0.00001 -0.00000 0.00004 0.00003 2.04807 R42 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R43 2.63117 0.00000 -0.00002 0.00001 -0.00002 2.63116 R44 2.63155 0.00003 -0.00000 0.00005 0.00005 2.63160 R45 2.61519 0.00003 -0.00000 0.00007 0.00006 2.61525 R46 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04337 R47 2.61387 0.00001 -0.00002 0.00002 0.00000 2.61387 R48 2.62498 -0.00002 0.00003 -0.00003 -0.00000 2.62498 R49 2.04677 0.00001 -0.00001 0.00001 0.00000 2.04677 R50 2.61163 -0.00001 -0.00001 -0.00003 -0.00004 2.61158 R51 2.04734 -0.00000 0.00000 0.00000 0.00001 2.04735 A1 1.56140 0.00004 0.00010 0.00005 0.00015 1.56155 A2 1.86881 -0.00005 -0.00006 -0.00009 -0.00015 1.86866 A3 1.90974 -0.00004 0.00003 -0.00018 -0.00015 1.90959 A4 2.10771 0.00003 0.00018 0.00013 0.00031 2.10802 A5 2.26521 0.00001 -0.00019 0.00006 -0.00013 2.26508 A6 1.78979 0.00007 -0.00004 0.00033 0.00028 1.79008 A7 1.78744 0.00005 -0.00004 0.00027 0.00023 1.78768 A8 1.96167 -0.00002 0.00013 -0.00011 0.00002 1.96168 A9 2.00831 -0.00007 0.00004 -0.00036 -0.00032 2.00799 A10 2.12404 0.00003 -0.00003 0.00017 0.00014 2.12417 A11 2.15082 0.00004 -0.00001 0.00019 0.00018 2.15100 A12 1.92949 -0.00001 0.00001 -0.00006 -0.00005 1.92944 A13 2.14573 -0.00001 0.00003 -0.00006 -0.00002 2.14571 A14 2.20794 0.00002 -0.00004 0.00012 0.00008 2.20801 A15 1.96767 -0.00001 0.00004 -0.00007 -0.00003 1.96765 A16 1.90187 0.00002 -0.00021 0.00023 0.00003 1.90190 A17 1.85314 0.00001 0.00007 0.00012 0.00019 1.85332 A18 1.92460 0.00000 -0.00002 -0.00007 -0.00008 1.92452 A19 1.91622 -0.00001 0.00006 -0.00006 -0.00000 1.91621 A20 1.89800 -0.00001 0.00006 -0.00015 -0.00009 1.89790 A21 1.91804 0.00000 0.00008 -0.00002 0.00006 1.91810 A22 1.92464 -0.00002 0.00047 -0.00048 -0.00000 1.92464 A23 1.86721 0.00000 -0.00027 0.00013 -0.00014 1.86707 A24 1.91323 0.00002 0.00010 0.00006 0.00015 1.91338 A25 1.91289 -0.00000 -0.00017 0.00014 -0.00003 1.91287 A26 1.92739 0.00000 -0.00022 0.00017 -0.00005 1.92734 A27 1.94620 -0.00003 0.00005 -0.00021 -0.00016 1.94604 A28 1.93382 -0.00002 0.00071 -0.00054 0.00017 1.93399 A29 1.88232 0.00003 -0.00033 0.00026 -0.00007 1.88224 A30 1.90816 0.00005 -0.00008 0.00018 0.00009 1.90825 A31 1.90274 -0.00001 -0.00019 0.00012 -0.00006 1.90268 A32 1.88935 -0.00001 -0.00018 0.00021 0.00003 1.88939 A33 1.92153 -0.00001 -0.00002 -0.00012 -0.00015 1.92138 A34 1.92816 -0.00001 0.00003 0.00000 0.00003 1.92820 A35 1.93306 0.00001 0.00002 0.00008 0.00010 1.93316 A36 1.89708 0.00001 -0.00001 0.00002 0.00000 1.89708 A37 1.89422 0.00000 -0.00002 -0.00001 -0.00003 1.89419 A38 1.88887 -0.00000 0.00001 0.00003 0.00004 1.88891 A39 1.98298 -0.00002 -0.00013 0.00003 -0.00011 1.98288 A40 2.13739 0.00005 0.00006 0.00029 0.00036 2.13775 A41 2.16244 -0.00003 0.00004 -0.00027 -0.00023 2.16221 A42 1.92853 -0.00004 -0.00003 -0.00014 -0.00016 1.92837 A43 2.11105 0.00002 -0.00002 0.00008 0.00006 2.11111 A44 2.24335 0.00002 0.00004 0.00007 0.00011 2.24347 A45 1.99013 0.00004 -0.00007 0.00016 0.00009 1.99022 A46 2.08602 -0.00002 0.00005 -0.00012 -0.00008 2.08594 A47 2.20695 -0.00002 0.00003 -0.00005 -0.00002 2.20693 A48 2.11344 -0.00000 -0.00002 0.00003 0.00001 2.11345 A49 2.09382 -0.00002 0.00003 -0.00009 -0.00006 2.09376 A50 2.07592 0.00002 -0.00002 0.00006 0.00004 2.07597 A51 2.10804 -0.00002 0.00001 -0.00005 -0.00004 2.10800 A52 2.09693 0.00002 -0.00001 0.00005 0.00005 2.09698 A53 2.07806 -0.00000 -0.00001 -0.00000 -0.00001 2.07805 A54 2.09059 -0.00001 0.00001 -0.00000 0.00001 2.09059 A55 2.10085 -0.00001 0.00001 -0.00003 -0.00002 2.10083 A56 2.09171 0.00002 -0.00002 0.00003 0.00001 2.09172 A57 2.09363 0.00000 0.00000 0.00005 0.00005 2.09369 A58 2.09630 -0.00004 0.00002 -0.00009 -0.00007 2.09624 A59 2.09325 0.00004 -0.00003 0.00004 0.00001 2.09326 A60 2.09151 -0.00002 0.00002 -0.00003 -0.00001 2.09151 A61 2.09166 0.00002 -0.00002 0.00003 0.00001 2.09167 A62 2.10000 0.00000 -0.00000 -0.00000 -0.00000 2.10000 A63 2.10700 -0.00000 -0.00000 -0.00002 -0.00002 2.10698 A64 2.08248 0.00001 0.00003 0.00000 0.00003 2.08251 A65 2.09369 -0.00001 -0.00003 0.00002 -0.00001 2.09368 A66 2.10475 -0.00000 -0.00004 0.00001 -0.00003 2.10472 A67 2.13558 0.00002 0.00000 0.00006 0.00006 2.13564 A68 2.04271 -0.00002 0.00003 -0.00006 -0.00003 2.04268 A69 2.09194 0.00001 -0.00003 0.00005 0.00003 2.09196 A70 2.08936 -0.00001 -0.00000 -0.00010 -0.00010 2.08925 A71 2.10188 0.00000 0.00003 0.00005 0.00008 2.10196 A72 2.06990 0.00001 -0.00002 0.00006 0.00005 2.06994 A73 2.07424 0.00001 -0.00001 0.00001 -0.00000 2.07424 A74 2.13905 -0.00001 0.00003 -0.00007 -0.00005 2.13901 A75 2.06264 0.00001 -0.00002 0.00005 0.00004 2.06267 A76 2.09705 -0.00001 0.00003 -0.00008 -0.00006 2.09699 A77 2.12350 -0.00000 -0.00001 0.00003 0.00002 2.12352 A78 2.07890 -0.00000 0.00000 -0.00002 -0.00001 2.07889 A79 2.12375 0.00000 -0.00000 0.00004 0.00004 2.12379 A80 2.08053 0.00000 -0.00000 -0.00002 -0.00002 2.08051 A81 2.07893 0.00001 -0.00001 0.00004 0.00003 2.07895 A82 2.05312 -0.00003 0.00003 -0.00008 -0.00005 2.05307 A83 2.15113 0.00002 -0.00002 0.00005 0.00003 2.15116 A84 3.14131 -0.00010 0.00080 -0.00512 -0.00432 3.13699 A85 3.14434 -0.00006 0.00071 -0.00316 -0.00245 3.14188 D1 0.00019 -0.00003 0.00092 -0.00188 -0.00096 -0.00078 D2 3.11351 -0.00001 -0.00027 0.00007 -0.00020 3.11331 D3 0.00646 0.00003 -0.00075 0.00179 0.00104 0.00750 D4 -3.11301 0.00001 -0.00032 0.00084 0.00052 -3.11248 D5 1.22559 0.00002 0.00122 0.00024 0.00146 1.22705 D6 -0.88547 0.00001 0.00074 0.00049 0.00123 -0.88424 D7 -2.98209 0.00002 0.00090 0.00048 0.00138 -2.98071 D8 0.00232 -0.00000 -0.00021 0.00000 -0.00021 0.00212 D9 3.11225 0.00001 0.00027 0.00043 0.00070 3.11296 D10 -0.00361 0.00000 0.00012 0.00010 0.00022 -0.00340 D11 -3.13780 -0.00000 0.00000 -0.00023 -0.00023 -3.13803 D12 -3.10980 -0.00001 -0.00043 -0.00038 -0.00081 -3.11061 D13 0.03920 -0.00001 -0.00054 -0.00071 -0.00125 0.03795 D14 -1.58068 0.00001 0.00002 0.00030 0.00033 -1.58035 D15 2.55972 0.00000 0.00017 0.00026 0.00043 2.56015 D16 0.51816 0.00000 0.00016 0.00026 0.00043 0.51859 D17 1.52205 0.00002 0.00062 0.00083 0.00144 1.52349 D18 -0.62073 0.00001 0.00076 0.00079 0.00155 -0.61919 D19 -2.66229 0.00001 0.00076 0.00079 0.00154 -2.66075 D20 -0.00037 -0.00000 0.00024 -0.00010 0.00014 -0.00023 D21 3.13411 0.00000 0.00004 0.00002 0.00005 3.13417 D22 -0.00170 0.00000 -0.00017 0.00016 -0.00001 -0.00172 D23 -3.13606 0.00000 0.00003 0.00004 0.00007 -3.13599 D24 0.00312 -0.00000 0.00003 -0.00015 -0.00012 0.00300 D25 3.13698 0.00000 0.00015 0.00019 0.00034 3.13732 D26 -0.00678 0.00002 -0.00082 0.00143 0.00061 -0.00617 D27 -3.11963 0.00000 0.00039 -0.00057 -0.00018 -3.11981 D28 0.01207 0.00001 0.00022 -0.00000 0.00022 0.01229 D29 3.14029 -0.00000 0.00029 -0.00056 -0.00026 3.14003 D30 0.89969 0.00001 0.00037 0.00085 0.00121 0.90090 D31 3.01760 -0.00001 0.00107 0.00028 0.00134 3.01895 D32 -1.14754 0.00000 0.00074 0.00061 0.00136 -1.14618 D33 3.02971 0.00002 0.00012 0.00105 0.00117 3.03088 D34 -1.13557 0.00000 0.00082 0.00048 0.00130 -1.13427 D35 0.98248 0.00002 0.00049 0.00082 0.00131 0.98379 D36 -1.16251 0.00000 0.00022 0.00078 0.00100 -1.16151 D37 0.95540 -0.00002 0.00092 0.00022 0.00113 0.95653 D38 3.07344 -0.00000 0.00059 0.00055 0.00114 3.07459 D39 -1.04450 -0.00001 0.00041 0.00007 0.00048 -1.04402 D40 1.08522 0.00002 0.00084 -0.00023 0.00061 1.08583 D41 -3.13301 0.00001 0.00082 -0.00012 0.00070 -3.13231 D42 3.12475 -0.00001 -0.00006 0.00037 0.00031 3.12506 D43 -1.02871 0.00002 0.00037 0.00007 0.00044 -1.02827 D44 1.03624 0.00001 0.00035 0.00018 0.00053 1.03677 D45 1.01546 -0.00002 0.00024 0.00004 0.00028 1.01574 D46 -3.13800 0.00001 0.00066 -0.00025 0.00041 -3.13759 D47 -1.07305 -0.00000 0.00065 -0.00015 0.00050 -1.07255 D48 -0.01621 -0.00001 0.00086 -0.00026 0.00061 -0.01561 D49 -3.13908 -0.00001 0.00098 -0.00062 0.00036 -3.13872 D50 2.06263 -0.00000 0.00071 -0.00012 0.00059 2.06321 D51 -1.06024 -0.00001 0.00083 -0.00049 0.00034 -1.05990 D52 -2.11107 0.00002 0.00058 0.00015 0.00072 -2.11035 D53 1.04925 0.00001 0.00070 -0.00022 0.00047 1.04972 D54 0.99839 -0.00000 0.00027 -0.00023 0.00005 0.99844 D55 3.09386 -0.00001 0.00026 -0.00028 -0.00002 3.09384 D56 -1.09664 -0.00001 0.00031 -0.00019 0.00012 -1.09653 D57 -1.14607 0.00001 -0.00060 0.00047 -0.00013 -1.14620 D58 0.94940 0.00001 -0.00062 0.00042 -0.00020 0.94920 D59 3.04208 0.00001 -0.00057 0.00051 -0.00006 3.04201 D60 3.07478 0.00000 -0.00022 0.00004 -0.00018 3.07459 D61 -1.11294 -0.00000 -0.00024 -0.00002 -0.00025 -1.11319 D62 0.97974 -0.00000 -0.00019 0.00008 -0.00011 0.97962 D63 2.38509 -0.00001 -0.00102 -0.00211 -0.00313 2.38195 D64 -0.78772 0.00001 -0.00234 0.00005 -0.00228 -0.79000 D65 -1.74627 -0.00003 -0.00054 -0.00261 -0.00315 -1.74943 D66 1.36411 -0.00001 -0.00185 -0.00045 -0.00230 1.36180 D67 0.32441 -0.00002 -0.00092 -0.00224 -0.00316 0.32125 D68 -2.84839 0.00000 -0.00223 -0.00008 -0.00231 -2.85070 D69 -0.01167 -0.00003 0.00047 -0.00141 -0.00094 -0.01261 D70 -3.13880 -0.00002 0.00040 -0.00081 -0.00041 -3.13921 D71 3.10566 -0.00001 -0.00000 -0.00037 -0.00037 3.10528 D72 -0.02147 0.00000 -0.00008 0.00023 0.00015 -0.02132 D73 2.84464 0.00001 0.00011 0.00078 0.00089 2.84553 D74 -0.30005 0.00001 0.00010 0.00072 0.00082 -0.29923 D75 -0.31214 -0.00000 0.00018 0.00015 0.00034 -0.31180 D76 2.82636 -0.00000 0.00018 0.00009 0.00027 2.82663 D77 3.12696 -0.00000 0.00001 -0.00008 -0.00007 3.12689 D78 -0.03362 0.00000 -0.00000 -0.00005 -0.00005 -0.03368 D79 -0.01157 0.00000 0.00002 -0.00002 0.00000 -0.01157 D80 3.11103 0.00000 0.00001 0.00001 0.00002 3.11105 D81 -3.13008 0.00000 -0.00001 0.00008 0.00007 -3.13001 D82 0.00489 -0.00000 -0.00002 0.00007 0.00005 0.00494 D83 0.00849 -0.00000 -0.00002 0.00002 -0.00000 0.00849 D84 -3.13972 -0.00000 -0.00003 0.00001 -0.00002 -3.13975 D85 0.00652 -0.00000 -0.00000 -0.00003 -0.00004 0.00649 D86 3.13877 0.00000 -0.00001 0.00006 0.00005 3.13882 D87 -3.11627 -0.00000 0.00001 -0.00007 -0.00006 -3.11633 D88 0.01597 -0.00000 0.00000 0.00003 0.00003 0.01600 D89 3.14025 0.00000 -0.00002 0.00022 0.00020 3.14045 D90 0.00172 0.00000 -0.00001 0.00009 0.00008 0.00180 D91 0.00796 0.00000 -0.00001 0.00013 0.00011 0.00807 D92 -3.13057 -0.00000 -0.00000 -0.00001 -0.00001 -3.13058 D93 3.13991 -0.00000 0.00002 -0.00022 -0.00020 3.13971 D94 0.00089 -0.00000 0.00001 -0.00014 -0.00013 0.00076 D95 -0.00475 -0.00000 0.00001 -0.00009 -0.00008 -0.00483 D96 3.13941 0.00000 0.00000 -0.00001 -0.00001 3.13941 D97 -0.00043 0.00000 0.00000 0.00004 0.00004 -0.00039 D98 -3.13536 0.00000 0.00001 0.00005 0.00006 -3.13529 D99 3.13859 -0.00000 0.00001 -0.00004 -0.00003 3.13855 D100 0.00366 -0.00000 0.00002 -0.00003 -0.00001 0.00365 D101 -3.12472 -0.00000 0.00001 -0.00017 -0.00016 -3.12489 D102 0.01325 -0.00000 0.00003 -0.00022 -0.00019 0.01306 D103 -0.00089 0.00000 -0.00010 0.00018 0.00008 -0.00081 D104 3.13708 0.00001 -0.00008 0.00013 0.00005 3.13713 D105 -0.01448 0.00001 0.00005 0.00024 0.00028 -0.01420 D106 3.12400 0.00000 0.00000 0.00008 0.00008 3.12409 D107 -3.13797 -0.00000 0.00016 -0.00012 0.00004 -3.13793 D108 0.00051 -0.00001 0.00012 -0.00028 -0.00016 0.00035 D109 -3.14097 -0.00000 0.00003 -0.00005 -0.00002 -3.14099 D110 0.00071 0.00000 0.00003 0.00005 0.00008 0.00080 D111 0.00427 -0.00000 0.00001 -0.00000 0.00001 0.00428 D112 -3.13723 0.00000 0.00001 0.00010 0.00011 -3.13712 D113 3.14159 -0.00000 0.00003 -0.00009 -0.00006 3.14153 D114 -0.00086 0.00000 0.00000 0.00004 0.00004 -0.00082 D115 -0.00009 -0.00001 0.00003 -0.00020 -0.00017 -0.00025 D116 3.14065 -0.00000 0.00000 -0.00006 -0.00006 3.14058 D117 -0.00031 0.00000 -0.00002 0.00011 0.00008 -0.00023 D118 -3.14109 0.00000 -0.00005 0.00013 0.00008 -3.14101 D119 -3.14103 -0.00000 0.00001 -0.00003 -0.00002 -3.14105 D120 0.00137 -0.00000 -0.00001 -0.00001 -0.00002 0.00135 D121 3.13862 -0.00000 -0.00010 -0.00002 -0.00012 3.13850 D122 0.00009 0.00000 -0.00005 0.00013 0.00008 0.00017 D123 -0.00376 -0.00000 -0.00007 -0.00005 -0.00012 -0.00388 D124 3.14090 0.00000 -0.00003 0.00011 0.00008 3.14098 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.013628 0.000006 NO RMS Displacement 0.002793 0.000004 NO Predicted change in Energy=-6.751456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974173 7.925142 6.665382 2 9 0 -2.011512 10.808595 2.821755 3 9 0 2.346439 9.407724 -0.073883 4 8 0 1.087737 8.426336 4.446250 5 7 0 1.128305 11.186103 5.096846 6 7 0 2.118361 10.907456 5.974563 7 7 0 2.738634 12.578214 4.589076 8 7 0 -0.486717 7.383109 6.489396 9 7 0 3.759583 4.255798 12.004561 10 6 0 3.056683 11.765375 5.629934 11 6 0 1.520838 12.181295 4.281282 12 6 0 -0.104339 10.428746 5.106263 13 6 0 -0.056249 9.192887 4.168649 14 6 0 -1.346366 8.332323 4.367410 15 6 0 -1.354241 7.108059 3.441317 16 6 0 -1.470514 7.876367 5.798147 17 6 0 -2.191078 7.232444 8.030293 18 6 0 -0.870904 7.017808 7.765092 19 6 0 2.981898 4.724696 11.287716 20 6 0 0.123714 6.437272 8.684637 21 6 0 -0.112823 6.380076 10.061887 22 6 0 0.817986 5.817973 10.917403 23 6 0 2.013449 5.307113 10.403901 24 6 0 2.264743 5.367740 9.031093 25 6 0 1.325215 5.929008 8.182967 26 6 0 0.057838 9.654402 2.719189 27 6 0 1.167562 9.311148 1.951515 28 6 0 1.264897 9.754629 0.644184 29 6 0 0.293313 10.539817 0.050257 30 6 0 -0.818902 10.890207 0.805072 31 6 0 -0.913192 10.445182 2.110047 32 1 0 4.002511 11.812304 6.150798 33 1 0 0.893844 12.579858 3.496772 34 1 0 0.948427 8.009113 5.316901 35 1 0 -2.207742 8.961455 4.132898 36 1 0 -2.741393 7.006682 8.930721 37 1 0 -1.025529 6.794087 10.475238 38 1 0 0.628968 5.779458 11.983829 39 1 0 3.193038 4.973028 8.634770 40 1 0 1.515381 5.971752 7.117809 41 1 0 1.949831 8.701906 2.382902 42 1 0 0.409822 10.866040 -0.975959 43 1 0 -1.613946 11.502435 0.396585 44 1 0 -0.926368 11.086156 4.822630 45 1 0 -0.254134 10.105132 6.135765 46 1 0 -0.463795 6.501704 3.614171 47 1 0 -2.237684 6.493695 3.627700 48 1 0 -1.366777 7.415157 2.394235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900458 0.000000 3 F 8.713476 5.416539 0.000000 4 O 4.655626 4.233141 4.793648 0.000000 5 N 5.470329 3.895767 5.602046 2.835707 0.000000 6 N 5.941829 5.196713 6.235778 3.090936 1.352126 7 N 7.654952 5.368319 5.652345 4.470341 2.188369 8 N 2.551903 5.245050 7.429837 2.782386 4.360076 9 N 9.344217 12.671567 13.207125 9.036605 10.132585 10 C 7.224318 5.872639 6.212607 4.053028 2.082878 11 C 6.633544 4.061037 5.228936 3.783452 1.345226 12 C 4.115195 3.000095 5.820886 2.422046 1.446752 13 C 4.044148 2.871878 4.880384 1.404766 2.497525 14 C 2.845387 2.993893 5.875235 2.437193 3.847095 15 C 3.699514 3.809177 5.598226 2.951441 5.053143 16 C 1.736510 4.213021 7.169025 2.945291 4.266150 17 C 1.719316 6.320599 9.539318 5.002137 5.937579 18 C 2.540936 6.333059 8.804120 4.103040 5.337702 19 C 8.190458 11.559432 12.305303 8.005975 9.138515 20 C 3.985982 7.618467 9.511875 4.780130 6.035963 21 C 4.702212 8.696914 10.860408 6.096221 7.020679 22 C 6.074563 9.922292 11.663227 6.982274 7.924141 23 C 6.760693 10.195859 11.256547 6.788232 7.969369 24 C 6.291513 9.297587 9.961362 5.635702 7.114994 25 C 4.977183 7.980395 9.017757 4.500677 6.099177 26 C 5.268384 2.371685 3.619365 2.356178 3.024113 27 C 6.426160 3.620246 2.345489 2.648200 3.661981 28 C 7.587593 4.072778 1.343762 4.031309 4.679099 29 C 7.827699 3.614645 2.347844 4.941929 5.155866 30 C 6.912311 2.344353 3.604123 4.792088 4.722128 31 C 5.599047 1.358273 4.058456 3.679307 3.692918 32 H 8.003059 6.946829 6.875408 4.781859 3.124740 33 H 6.831400 3.469021 4.992198 4.265073 2.134892 34 H 4.148764 4.777456 5.742048 0.975457 3.189679 35 H 2.841626 2.273659 6.215845 3.353315 4.124011 36 H 2.455508 7.232340 10.617624 6.065323 6.865911 37 H 4.426228 8.698519 11.379157 6.593847 7.270207 38 H 6.772921 10.779979 12.708361 8.001970 8.769931 39 H 7.115333 9.743322 9.809378 5.822485 7.441930 40 H 4.916962 7.368181 8.013551 3.653093 5.605674 41 H 6.571820 4.508101 2.586750 2.253120 3.769832 42 H 8.859481 4.504308 2.586680 5.984319 6.123530 43 H 7.344730 2.553610 4.504865 5.758582 5.450914 44 H 4.193000 2.293049 6.124071 3.357518 2.075299 45 H 3.525828 3.816530 6.768242 2.733759 2.039361 46 H 4.199770 4.644638 5.472122 2.608413 5.164950 47 H 3.437873 4.395346 6.573239 3.932372 5.958772 48 H 4.592005 3.480500 4.883636 3.355277 5.267786 6 7 8 9 10 6 N 0.000000 7 N 2.257376 0.000000 8 N 4.412766 6.403375 0.000000 9 N 9.126830 11.193497 7.630739 0.000000 10 C 1.317286 1.358399 5.700756 9.875408 0.000000 11 C 2.201569 1.317310 5.650543 11.290462 2.085826 12 C 2.433825 3.601415 3.366775 10.031036 3.471724 13 C 3.306056 4.410053 2.974301 10.016833 4.294578 14 C 4.606364 5.896096 2.478473 10.050614 5.724217 15 C 5.736874 6.927595 3.181044 10.373801 6.777676 16 C 4.700920 6.425429 1.299610 8.887183 5.970611 17 C 6.025198 8.044955 2.302588 7.750200 7.338133 18 C 5.222170 7.350779 1.381465 6.858805 6.521061 19 C 8.197671 10.325149 6.490171 1.156947 9.032566 20 C 5.595146 7.830874 2.467046 5.385190 6.806042 21 C 6.494734 8.746393 3.729419 4.825149 7.660903 22 C 7.212868 9.457138 4.874336 3.503611 8.266843 23 C 7.141000 9.338468 5.087626 2.591594 8.098657 24 C 6.328684 8.482158 4.253524 3.508914 7.288675 25 C 5.503732 7.689326 2.875011 4.830152 6.601450 26 C 4.051341 4.385409 4.435061 11.360720 4.682063 27 C 4.431381 4.483159 5.200609 11.547245 4.808615 28 C 5.519996 5.070177 6.546660 12.865409 5.666683 29 C 6.209941 5.543963 7.213582 13.943074 6.345943 30 C 5.945710 5.461146 6.687423 13.798785 6.250230 31 C 4.933407 4.902167 5.360678 12.571584 5.467396 32 H 2.097577 2.150112 6.315503 9.561712 1.080784 33 H 3.230453 2.143917 6.153694 12.242750 3.145097 34 H 3.194004 4.960973 1.956083 8.167911 4.318824 35 H 5.088597 6.144564 3.317558 10.941447 6.149573 36 H 6.897254 8.939941 3.344448 7.699255 8.195001 37 H 6.860023 9.070388 4.064997 5.628413 8.053268 38 H 8.039025 10.264314 5.831401 3.481769 9.060739 39 H 6.591590 8.626295 4.894049 3.491545 7.428567 40 H 5.102133 7.178870 2.528879 5.644581 6.177010 41 H 4.218161 4.529368 4.953714 10.752646 4.599258 42 H 7.157555 6.270926 8.286503 14.946910 7.173040 43 H 6.737801 6.138341 7.440554 14.701486 7.019391 44 H 3.260255 3.963965 4.084601 10.963214 4.120410 45 H 2.509670 4.179120 2.754734 9.206921 3.738152 46 H 5.625801 6.937576 3.007378 9.658140 6.645548 47 H 6.630549 7.918923 3.470770 10.542637 7.734977 48 H 6.095990 6.951897 4.188780 11.341053 6.997224 11 12 13 14 15 11 C 0.000000 12 C 2.528483 0.000000 13 C 3.380899 1.552025 0.000000 14 C 4.800299 2.546277 1.563483 0.000000 15 C 5.891464 3.919345 2.561309 1.535100 0.000000 16 C 5.457241 2.976537 2.527575 1.506757 2.481625 17 C 7.233571 4.808407 4.828367 3.916629 4.666312 18 C 6.672254 4.392208 4.281243 3.673998 4.351642 19 C 10.335651 8.959431 8.937348 8.924095 9.276233 20 C 7.371248 5.365504 5.293387 4.938704 5.488781 21 C 8.350952 6.399219 6.530342 6.144914 6.775177 22 C 9.220845 7.475243 7.596053 7.342260 7.891436 23 C 9.218650 7.666884 7.632906 7.541848 7.941179 24 C 8.338983 6.828661 6.607732 6.601424 6.882685 25 C 7.372415 5.635367 5.355007 5.241349 5.572512 26 C 3.311449 2.514763 1.525432 2.536989 2.999883 27 C 3.713538 3.580390 2.535228 3.621392 3.665051 28 C 4.379805 4.715866 3.805632 4.764878 4.657056 29 C 4.701365 5.072836 4.347133 5.118534 5.098106 30 C 4.384670 4.384495 3.843980 4.417153 4.641230 31 C 3.694977 3.103518 2.557427 3.122099 3.619833 32 H 3.128889 4.457746 5.221475 6.625800 7.626664 33 H 1.080477 2.866028 3.581295 4.880380 5.915873 34 H 4.336735 2.647132 1.931108 2.504410 3.103545 35 H 4.928661 2.743116 2.164199 1.092141 2.154489 36 H 8.158464 5.769840 5.887854 4.952498 5.662864 37 H 8.594829 6.548681 6.816657 6.306716 7.048594 38 H 10.055257 8.333938 8.555586 8.272176 8.869769 39 H 8.585349 7.286145 6.950634 7.078235 7.225515 40 H 6.826737 5.151175 4.641474 4.618071 4.800262 41 H 3.986732 3.823387 2.730259 3.865201 3.818047 42 H 5.531983 6.119560 5.429886 6.168915 6.061903 43 H 5.037717 5.060908 4.689232 5.088090 5.352418 44 H 2.735180 1.090123 2.183865 2.822627 4.232772 45 H 3.301529 1.089513 2.177360 2.731832 4.177647 46 H 6.053228 4.216303 2.777770 2.167364 1.091073 47 H 6.848536 4.714015 3.512395 2.173055 1.092086 48 H 5.883480 4.246241 2.833081 2.176012 1.091259 16 17 18 19 20 16 C 0.000000 17 C 2.432350 0.000000 18 C 2.228347 1.363547 0.000000 19 C 7.739016 6.607518 5.701870 0.000000 20 C 3.597830 2.533521 1.473720 4.228257 0.000000 21 C 4.718230 3.028705 2.501331 3.717558 1.398585 22 C 5.973358 4.403477 3.772137 2.452530 2.418841 23 C 6.320762 5.197977 4.267233 1.434654 2.793604 24 C 5.540514 4.932856 3.762681 2.453602 2.418251 25 C 4.158807 3.753208 2.486572 3.719467 1.397716 26 C 3.870045 6.255503 5.768477 10.308820 6.777966 27 C 4.880022 7.249346 6.573616 10.558977 7.394843 28 C 6.129737 8.535794 7.922068 11.896767 8.772459 29 C 6.575963 8.988431 8.560294 12.935401 9.560970 30 C 5.868443 8.213764 7.964927 12.741485 9.099709 31 C 4.528962 6.855946 6.612732 11.494577 7.769411 32 H 6.750553 7.928945 7.024480 8.812704 7.096222 33 H 5.745376 7.659269 7.229751 11.258879 8.077030 34 H 2.469918 4.221635 3.207225 7.111472 3.806899 35 H 2.119900 4.263736 4.331020 9.801730 5.703115 36 H 3.490632 1.079160 2.203983 6.596889 2.931488 37 H 4.821257 2.743796 2.723756 4.582791 2.157389 38 H 6.860577 5.068952 4.645521 2.670839 3.401862 39 H 6.182599 5.870184 4.631748 2.672895 3.401065 40 H 3.779502 4.019927 2.684691 4.592815 2.146717 41 H 4.903486 7.155380 6.305609 9.807092 6.940830 42 H 7.639524 10.053869 9.636137 13.954548 10.631226 43 H 6.507366 8.765809 8.657880 13.626308 9.867479 44 H 3.398599 5.171044 5.021217 9.876237 6.134321 45 H 2.561437 3.948839 3.544952 8.121797 4.482490 46 H 2.770006 4.797877 4.202648 8.597316 5.104796 47 H 2.685362 4.464386 4.388712 9.436590 5.581397 48 H 3.436581 5.698948 5.408316 10.258828 6.538117 21 22 23 24 25 21 C 0.000000 22 C 1.383573 0.000000 23 C 2.406087 1.397782 0.000000 24 C 2.782118 2.419501 1.396934 0.000000 25 C 2.408684 2.783299 2.406858 1.384577 0.000000 26 C 8.041489 9.083321 9.043126 7.942671 6.733325 27 C 8.718297 9.628688 9.390987 8.177695 7.091877 28 C 10.098458 11.010723 10.751409 9.517600 8.454126 29 C 10.849015 11.860268 11.727659 10.549518 9.405602 30 C 10.321262 11.430932 11.459959 10.376605 9.145713 31 C 8.966462 10.098394 10.185921 9.153172 7.892189 32 H 7.857588 8.294198 8.022640 7.269686 6.775750 33 H 9.085782 10.039652 10.092313 9.193624 8.147411 34 H 5.127856 6.015291 5.857699 4.743918 3.561339 35 H 6.797435 8.066351 8.396317 7.543887 6.170946 36 H 2.929428 4.246070 5.259972 5.268548 4.272916 37 H 1.084111 2.132336 3.384016 3.865994 3.395418 38 H 2.145893 1.083732 2.153154 3.400577 3.866998 39 H 3.865898 3.400767 2.152410 1.083790 2.146343 40 H 3.389008 3.866126 3.389427 2.141735 1.082844 41 H 8.283251 9.079419 8.710056 7.444076 6.459091 42 H 11.926068 12.926780 12.766147 11.567762 10.445006 43 H 11.041286 12.203074 12.316103 11.279780 10.016461 44 H 7.089349 8.242741 8.555142 7.784256 6.554210 45 H 5.413912 6.511009 6.810279 6.096765 4.911760 46 H 6.458407 7.446318 7.325586 6.170400 4.939882 47 H 6.776924 7.933063 8.086841 7.122940 5.810643 48 H 7.838156 8.942516 8.945643 7.837585 6.554760 26 27 28 29 30 26 C 0.000000 27 C 1.392349 0.000000 28 C 2.402641 1.383930 0.000000 29 C 2.821809 2.426669 1.383202 0.000000 30 C 2.441257 2.784565 2.378580 1.389079 0.000000 31 C 1.392583 2.375016 2.714717 2.389004 1.381990 32 H 5.656229 5.650372 6.484702 7.252170 7.257623 33 H 3.140356 3.625908 4.031979 4.049798 3.610218 34 H 3.201286 3.615127 4.998126 5.879726 5.637443 35 H 2.758912 4.034029 4.985927 5.041275 4.089423 36 H 7.309531 8.324651 9.605637 10.027718 9.208904 37 H 8.337348 9.154184 10.519528 11.155718 10.503952 38 H 10.058575 10.649424 12.033035 12.852386 12.376619 39 H 8.169384 8.221176 9.509515 10.634444 10.602492 40 H 5.918969 6.161423 7.502047 8.503585 8.336110 41 H 2.144756 1.081303 2.144878 3.400471 3.865760 42 H 3.904624 3.400289 2.142721 1.083105 2.163890 43 H 3.406550 3.867343 3.376962 2.164305 1.083411 44 H 2.728194 3.972216 4.902450 4.955971 4.023769 45 H 3.460271 4.489943 5.708570 6.125525 5.417712 46 H 3.318524 3.649483 4.731883 5.438847 5.222652 47 H 4.010596 4.726874 5.639427 5.964491 5.413824 48 H 2.673825 3.195880 3.932113 4.244246 3.860256 31 32 33 34 35 31 C 0.000000 32 H 6.508520 0.000000 33 H 3.121734 4.158944 0.000000 34 H 4.436662 4.948442 4.920119 0.000000 35 H 2.822983 7.125062 4.808049 3.502887 0.000000 36 H 7.854120 8.735114 8.590870 5.261115 5.208170 37 H 9.127953 8.316517 9.265966 5.655194 6.805908 38 H 11.028998 9.044350 10.878683 7.037140 8.933597 39 H 9.453973 7.321274 9.463043 5.026365 8.083491 40 H 7.140534 6.421290 7.560773 2.777687 5.631133 41 H 3.363088 5.299539 4.170651 3.176653 4.518325 42 H 3.383921 8.037008 4.814226 6.931971 6.048099 43 H 2.131852 8.046837 4.130497 6.555804 4.557324 44 H 2.787316 5.156081 2.702262 3.636943 2.575268 45 H 4.093458 4.586250 3.795578 2.551468 3.022591 46 H 4.244452 7.388156 6.229039 2.676928 3.059543 47 H 4.435290 8.578675 6.845801 3.911674 2.519119 48 H 3.076939 7.891509 5.744574 3.775570 2.474107 36 37 38 39 40 36 H 0.000000 37 H 2.318387 0.000000 38 H 4.710294 2.458186 0.000000 39 H 6.280191 4.949736 4.294296 0.000000 40 H 4.741082 4.290080 4.949834 2.472479 0.000000 41 H 8.231361 8.830540 10.122409 7.384845 5.482866 42 H 11.089054 12.238094 13.923988 11.612063 9.522888 43 H 9.711561 11.139749 13.116682 11.558890 9.249648 44 H 6.067359 7.098145 9.047811 8.298931 6.114500 45 H 4.857842 5.512630 7.327426 6.668321 4.602219 46 H 5.805873 6.890230 8.471537 6.396537 4.058752 47 H 5.351533 6.960483 8.862997 7.541612 5.151580 48 H 6.691941 8.112015 9.930701 8.105565 5.718601 41 42 43 44 45 41 H 0.000000 42 H 4.282179 0.000000 43 H 4.948630 2.526760 0.000000 44 H 4.462000 5.954619 4.498436 0.000000 45 H 4.572799 7.183067 6.061331 1.771618 0.000000 46 H 3.490344 6.393742 6.056651 4.763565 4.403078 47 H 4.894998 6.878980 5.993049 4.923221 4.823623 48 H 3.557490 5.140341 4.556044 4.423494 4.740568 46 47 48 46 H 0.000000 47 H 1.773959 0.000000 48 H 1.771445 1.768901 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307722 0.0724112 0.0653890 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4257068561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.003973 0.000651 0.000022 Rot= 1.000000 -0.000003 -0.000032 0.000100 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3243 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3042 2473. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826101 A.U. after 8 cycles NFock= 8 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 -0.000022826 -0.000023141 0.000001701 2 9 0.000002876 -0.000010654 -0.000007357 3 9 0.000011013 -0.000003565 -0.000001786 4 8 -0.000001050 -0.000034100 0.000103356 5 7 0.000086910 0.000023689 0.000014774 6 7 -0.000006929 -0.000048346 0.000020583 7 7 0.000005729 0.000035847 -0.000038917 8 7 0.000068755 -0.000002494 -0.000033997 9 7 0.000078756 -0.000095105 -0.000078300 10 6 -0.000069309 -0.000011444 -0.000002111 11 6 0.000029097 0.000033731 -0.000013329 12 6 -0.000025126 0.000005367 0.000019492 13 6 0.000006629 0.000007118 -0.000007518 14 6 -0.000063333 -0.000012304 -0.000012133 15 6 0.000027494 -0.000000546 -0.000004801 16 6 -0.000001224 0.000049976 0.000017268 17 6 -0.000000855 0.000039265 0.000003742 18 6 -0.000013279 -0.000010527 -0.000040582 19 6 -0.000162443 0.000185705 0.000176373 20 6 -0.000014201 -0.000000066 -0.000004828 21 6 -0.000004349 0.000008236 0.000029382 22 6 -0.000015440 -0.000008058 0.000062327 23 6 0.000079321 -0.000081476 -0.000126297 24 6 0.000005573 -0.000004935 -0.000021908 25 6 0.000041984 -0.000006163 -0.000022796 26 6 -0.000015465 0.000023098 -0.000001800 27 6 -0.000009127 0.000008869 -0.000008635 28 6 0.000013611 -0.000003133 -0.000000265 29 6 -0.000029158 0.000007416 0.000018431 30 6 -0.000000720 0.000007786 -0.000015015 31 6 0.000003871 -0.000019927 -0.000002624 32 1 -0.000008004 -0.000004280 -0.000001191 33 1 0.000002312 -0.000003772 0.000015408 34 1 0.000007422 -0.000008359 -0.000028999 35 1 -0.000003794 -0.000024442 0.000008259 36 1 -0.000002979 0.000003609 0.000000352 37 1 0.000008536 -0.000008689 0.000003478 38 1 -0.000009307 0.000001078 -0.000002688 39 1 -0.000002351 -0.000000636 -0.000011016 40 1 -0.000002018 -0.000000626 0.000005133 41 1 0.000001541 -0.000003439 -0.000006352 42 1 0.000000447 0.000002589 -0.000005048 43 1 0.000005603 0.000000007 -0.000002259 44 1 0.000010531 -0.000020010 0.000016615 45 1 -0.000012182 -0.000003380 -0.000012735 46 1 -0.000006340 -0.000008347 -0.000001857 47 1 0.000006526 0.000012679 -0.000000544 48 1 -0.000002729 0.000005897 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185705 RMS 0.000038223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276536 RMS 0.000026512 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.68D-07 DEPred=-6.75D-07 R=-2.50D-01 Trust test=-2.50D-01 RLast= 1.05D-02 DXMaxT set to 1.27D-01 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00294 0.00323 0.00780 0.00946 Eigenvalues --- 0.01100 0.01113 0.01286 0.01570 0.01581 Eigenvalues --- 0.01709 0.01763 0.01811 0.01976 0.02120 Eigenvalues --- 0.02126 0.02177 0.02183 0.02209 0.02213 Eigenvalues --- 0.02213 0.02224 0.02237 0.02241 0.02244 Eigenvalues --- 0.02246 0.02263 0.02270 0.02274 0.02288 Eigenvalues --- 0.02298 0.02302 0.02385 0.02475 0.02535 Eigenvalues --- 0.02580 0.03221 0.04395 0.04521 0.05050 Eigenvalues --- 0.05322 0.05422 0.05574 0.05615 0.05865 Eigenvalues --- 0.06512 0.07143 0.07925 0.09573 0.12757 Eigenvalues --- 0.15615 0.15938 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16026 0.16074 0.16297 0.17883 Eigenvalues --- 0.18713 0.19226 0.20880 0.21987 0.22085 Eigenvalues --- 0.22331 0.22889 0.23116 0.23413 0.23614 Eigenvalues --- 0.23814 0.24365 0.24573 0.24860 0.24992 Eigenvalues --- 0.24999 0.25026 0.25125 0.25189 0.25790 Eigenvalues --- 0.26282 0.27709 0.28975 0.29390 0.30231 Eigenvalues --- 0.30630 0.31587 0.32969 0.34555 0.34654 Eigenvalues --- 0.34713 0.34725 0.35021 0.35029 0.35363 Eigenvalues --- 0.35473 0.35519 0.35534 0.35578 0.35621 Eigenvalues --- 0.35656 0.35829 0.35935 0.36062 0.36126 Eigenvalues --- 0.38505 0.39315 0.40525 0.42185 0.42785 Eigenvalues --- 0.43191 0.43456 0.43970 0.46077 0.46889 Eigenvalues --- 0.47001 0.47087 0.47225 0.47385 0.47500 Eigenvalues --- 0.48224 0.48540 0.48787 0.50474 0.52315 Eigenvalues --- 0.52451 0.53246 0.54126 0.55937 0.59944 Eigenvalues --- 0.63911 0.65090 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.62494824D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68904 0.68134 -0.16191 -0.12767 -0.01668 RFO-DIIS coefs: -0.01116 -0.03763 -0.01533 Iteration 1 RMS(Cart)= 0.00113644 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28153 0.00001 -0.00015 0.00010 -0.00005 3.28148 R2 3.24904 -0.00001 0.00004 -0.00005 -0.00001 3.24903 R3 2.56676 -0.00001 0.00003 -0.00001 0.00001 2.56678 R4 2.53934 0.00001 0.00001 -0.00003 -0.00002 2.53932 R5 2.65462 0.00004 0.00001 -0.00004 -0.00003 2.65459 R6 1.84335 -0.00002 0.00009 -0.00011 -0.00002 1.84333 R7 2.55515 -0.00003 -0.00005 0.00001 -0.00004 2.55511 R8 2.54211 0.00003 -0.00001 0.00005 0.00004 2.54214 R9 2.73396 0.00005 -0.00011 0.00014 0.00003 2.73399 R10 2.48931 -0.00001 0.00002 -0.00001 0.00001 2.48932 R11 2.56700 0.00003 -0.00004 0.00005 0.00000 2.56701 R12 2.48936 -0.00003 -0.00003 0.00002 -0.00002 2.48934 R13 2.45591 0.00001 0.00001 0.00002 0.00003 2.45594 R14 2.61059 -0.00001 -0.00006 0.00005 -0.00001 2.61058 R15 2.18631 0.00004 -0.00003 0.00003 0.00001 2.18632 R16 2.04239 -0.00001 -0.00001 0.00000 -0.00000 2.04238 R17 2.04181 -0.00001 0.00003 -0.00004 -0.00001 2.04179 R18 2.93290 0.00001 -0.00015 0.00018 0.00003 2.93294 R19 2.06003 -0.00002 0.00006 -0.00008 -0.00002 2.06001 R20 2.05888 -0.00001 0.00006 -0.00007 -0.00000 2.05888 R21 2.95455 -0.00001 -0.00015 0.00016 0.00002 2.95457 R22 2.88265 0.00003 -0.00009 0.00016 0.00007 2.88272 R23 2.90092 -0.00000 0.00001 -0.00001 0.00000 2.90092 R24 2.84736 -0.00006 -0.00008 0.00004 -0.00004 2.84732 R25 2.06385 -0.00001 0.00007 -0.00009 -0.00002 2.06382 R26 2.06183 -0.00000 0.00001 -0.00001 -0.00000 2.06183 R27 2.06374 -0.00001 0.00004 -0.00006 -0.00002 2.06373 R28 2.06218 0.00000 -0.00003 0.00004 0.00001 2.06219 R29 2.57673 0.00002 0.00001 0.00000 0.00001 2.57674 R30 2.03932 0.00000 -0.00002 0.00002 0.00000 2.03932 R31 2.78493 0.00001 -0.00001 0.00002 0.00001 2.78493 R32 2.71110 -0.00003 0.00009 -0.00012 -0.00003 2.71107 R33 2.64294 0.00004 -0.00008 0.00012 0.00004 2.64298 R34 2.64130 0.00004 -0.00013 0.00016 0.00004 2.64134 R35 2.61457 -0.00001 0.00004 -0.00007 -0.00003 2.61455 R36 2.04867 -0.00001 0.00002 -0.00002 -0.00001 2.04867 R37 2.64142 0.00002 -0.00010 0.00014 0.00004 2.64146 R38 2.04796 -0.00000 -0.00001 0.00001 0.00001 2.04796 R39 2.63982 0.00003 -0.00006 0.00009 0.00002 2.63985 R40 2.61647 -0.00001 0.00005 -0.00007 -0.00002 2.61645 R41 2.04807 0.00000 -0.00002 0.00003 0.00001 2.04808 R42 2.04628 -0.00001 0.00001 -0.00001 -0.00000 2.04628 R43 2.63116 0.00001 -0.00003 0.00003 -0.00000 2.63115 R44 2.63160 -0.00000 -0.00001 0.00003 0.00002 2.63162 R45 2.61525 0.00000 -0.00002 0.00003 0.00002 2.61527 R46 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R47 2.61387 0.00001 -0.00004 0.00005 0.00001 2.61388 R48 2.62498 -0.00002 0.00005 -0.00006 -0.00001 2.62497 R49 2.04677 0.00001 -0.00002 0.00002 0.00000 2.04678 R50 2.61158 0.00001 -0.00002 0.00001 -0.00001 2.61157 R51 2.04735 -0.00000 0.00001 -0.00001 -0.00000 2.04735 A1 1.56155 -0.00003 -0.00005 0.00006 0.00001 1.56156 A2 1.86866 0.00002 0.00022 -0.00021 0.00001 1.86867 A3 1.90959 0.00003 0.00007 -0.00005 0.00002 1.90961 A4 2.10802 -0.00005 0.00016 -0.00011 0.00005 2.10807 A5 2.26508 0.00002 -0.00022 0.00017 -0.00006 2.26502 A6 1.79008 -0.00004 -0.00014 0.00011 -0.00002 1.79005 A7 1.78768 -0.00004 -0.00009 0.00008 -0.00002 1.78766 A8 1.96168 -0.00004 0.00005 -0.00010 -0.00005 1.96163 A9 2.00799 0.00005 0.00014 -0.00011 0.00003 2.00801 A10 2.12417 -0.00003 -0.00007 0.00004 -0.00003 2.12414 A11 2.15100 -0.00002 -0.00007 0.00008 0.00001 2.15101 A12 1.92944 0.00000 0.00002 -0.00002 -0.00001 1.92943 A13 2.14571 -0.00001 0.00009 -0.00009 -0.00001 2.14570 A14 2.20801 0.00000 -0.00010 0.00011 0.00001 2.20803 A15 1.96765 0.00001 0.00003 0.00002 0.00005 1.96770 A16 1.90190 0.00000 -0.00024 0.00029 0.00005 1.90195 A17 1.85332 0.00000 0.00002 0.00002 0.00003 1.85335 A18 1.92452 0.00001 -0.00001 0.00005 0.00003 1.92455 A19 1.91621 -0.00002 0.00004 -0.00015 -0.00011 1.91610 A20 1.89790 -0.00000 0.00017 -0.00023 -0.00006 1.89784 A21 1.91810 -0.00002 -0.00005 -0.00003 -0.00009 1.91802 A22 1.92464 -0.00002 0.00024 -0.00032 -0.00008 1.92455 A23 1.86707 0.00003 0.00002 0.00006 0.00008 1.86715 A24 1.91338 0.00001 -0.00009 0.00010 0.00001 1.91339 A25 1.91287 0.00001 0.00004 0.00006 0.00010 1.91296 A26 1.92734 -0.00001 -0.00014 0.00013 -0.00002 1.92732 A27 1.94604 0.00001 0.00014 -0.00019 -0.00005 1.94599 A28 1.93399 -0.00010 0.00010 -0.00031 -0.00021 1.93378 A29 1.88224 0.00004 -0.00020 0.00031 0.00011 1.88235 A30 1.90825 0.00006 -0.00024 0.00031 0.00007 1.90832 A31 1.90268 -0.00003 0.00008 -0.00006 0.00002 1.90270 A32 1.88939 0.00001 0.00013 -0.00006 0.00007 1.88945 A33 1.92138 0.00002 -0.00003 0.00003 0.00001 1.92139 A34 1.92820 -0.00001 0.00007 -0.00009 -0.00002 1.92817 A35 1.93316 -0.00001 0.00001 0.00001 0.00001 1.93317 A36 1.89708 -0.00000 -0.00003 0.00002 -0.00001 1.89707 A37 1.89419 0.00000 -0.00006 0.00006 0.00001 1.89419 A38 1.88891 0.00000 0.00004 -0.00003 0.00001 1.88892 A39 1.98288 0.00004 0.00004 -0.00001 0.00003 1.98291 A40 2.13775 0.00003 0.00015 0.00004 0.00019 2.13794 A41 2.16221 -0.00008 -0.00021 -0.00000 -0.00021 2.16200 A42 1.92837 0.00001 0.00007 -0.00010 -0.00003 1.92834 A43 2.11111 -0.00001 -0.00008 0.00006 -0.00001 2.11110 A44 2.24347 -0.00000 -0.00001 0.00005 0.00004 2.24351 A45 1.99022 0.00001 -0.00011 0.00015 0.00004 1.99026 A46 2.08594 -0.00000 0.00004 -0.00007 -0.00002 2.08592 A47 2.20693 -0.00001 0.00007 -0.00008 -0.00001 2.20691 A48 2.11345 -0.00000 0.00002 -0.00002 -0.00000 2.11345 A49 2.09376 -0.00000 0.00005 -0.00007 -0.00002 2.09374 A50 2.07597 0.00001 -0.00007 0.00009 0.00002 2.07599 A51 2.10800 0.00000 0.00005 -0.00005 -0.00000 2.10800 A52 2.09698 0.00001 -0.00007 0.00010 0.00003 2.09700 A53 2.07805 -0.00001 0.00002 -0.00004 -0.00002 2.07803 A54 2.09059 -0.00002 0.00006 -0.00008 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0.00001 -0.00056 0.00066 0.00010 -1.11309 D62 0.97962 -0.00000 -0.00046 0.00057 0.00011 0.97973 D63 2.38195 0.00000 -0.00053 -0.00056 -0.00108 2.38087 D64 -0.79000 0.00001 -0.00114 0.00052 -0.00062 -0.79062 D65 -1.74943 -0.00001 -0.00045 -0.00079 -0.00124 -1.75067 D66 1.36180 -0.00000 -0.00106 0.00029 -0.00077 1.36103 D67 0.32125 0.00000 -0.00042 -0.00072 -0.00113 0.32012 D68 -2.85070 0.00001 -0.00103 0.00036 -0.00067 -2.85137 D69 -0.01261 0.00002 0.00069 -0.00080 -0.00011 -0.01272 D70 -3.13921 0.00001 0.00040 -0.00048 -0.00008 -3.13929 D71 3.10528 0.00000 0.00017 -0.00021 -0.00004 3.10525 D72 -0.02132 -0.00000 -0.00012 0.00011 -0.00001 -0.02133 D73 2.84553 -0.00000 -0.00004 0.00037 0.00032 2.84585 D74 -0.29923 -0.00000 -0.00003 0.00035 0.00033 -0.29890 D75 -0.31180 0.00001 0.00026 0.00003 0.00030 -0.31150 D76 2.82663 0.00001 0.00028 0.00002 0.00030 2.82693 D77 3.12689 0.00000 0.00002 -0.00002 -0.00001 3.12689 D78 -0.03368 0.00000 -0.00006 0.00009 0.00003 -0.03365 D79 -0.01157 -0.00000 0.00000 -0.00001 -0.00001 -0.01157 D80 3.11105 0.00000 -0.00008 0.00010 0.00003 3.11107 D81 -3.13001 -0.00000 -0.00001 0.00001 0.00000 -3.13001 D82 0.00494 -0.00000 0.00004 -0.00005 -0.00001 0.00493 D83 0.00849 0.00000 0.00001 -0.00001 0.00000 0.00849 D84 -3.13975 -0.00000 0.00006 -0.00007 -0.00001 -3.13976 D85 0.00649 0.00000 -0.00000 0.00002 0.00002 0.00650 D86 3.13882 0.00000 -0.00005 0.00007 0.00002 3.13884 D87 -3.11633 0.00000 0.00008 -0.00009 -0.00002 -3.11635 D88 0.01600 -0.00000 0.00003 -0.00004 -0.00001 0.01598 D89 3.14045 -0.00001 -0.00006 0.00003 -0.00003 3.14042 D90 0.00180 -0.00000 -0.00001 -0.00001 -0.00002 0.00177 D91 0.00807 -0.00000 -0.00001 -0.00002 -0.00003 0.00804 D92 -3.13058 -0.00000 0.00004 -0.00006 -0.00002 -3.13061 D93 3.13971 0.00001 0.00007 -0.00004 0.00003 3.13974 D94 0.00076 0.00000 0.00000 0.00002 0.00003 0.00078 D95 -0.00483 0.00000 0.00002 0.00000 0.00002 -0.00481 D96 3.13941 0.00000 -0.00005 0.00007 0.00002 3.13942 D97 -0.00039 -0.00000 -0.00002 0.00001 -0.00001 -0.00039 D98 -3.13529 -0.00000 -0.00006 0.00007 0.00001 -3.13529 D99 3.13855 0.00000 0.00005 -0.00006 -0.00001 3.13855 D100 0.00365 0.00000 0.00000 0.00000 0.00001 0.00366 D101 -3.12489 -0.00000 0.00006 -0.00015 -0.00009 -3.12498 D102 0.01306 -0.00000 -0.00004 -0.00006 -0.00010 0.01296 D103 -0.00081 0.00001 -0.00013 0.00025 0.00012 -0.00069 D104 3.13713 0.00001 -0.00023 0.00034 0.00011 3.13724 D105 -0.01420 -0.00000 -0.00028 0.00039 0.00011 -0.01408 D106 3.12409 0.00000 0.00002 0.00006 0.00008 3.12416 D107 -3.13793 -0.00001 -0.00008 -0.00002 -0.00010 -3.13803 D108 0.00035 -0.00001 0.00022 -0.00035 -0.00014 0.00021 D109 -3.14099 -0.00000 0.00004 -0.00007 -0.00003 -3.14102 D110 0.00080 -0.00000 -0.00002 -0.00001 -0.00003 0.00077 D111 0.00428 -0.00000 0.00014 -0.00016 -0.00002 0.00426 D112 -3.13712 -0.00000 0.00008 -0.00010 -0.00002 -3.13713 D113 3.14153 -0.00000 0.00004 -0.00009 -0.00005 3.14148 D114 -0.00082 -0.00000 -0.00001 0.00002 0.00000 -0.00081 D115 -0.00025 -0.00000 0.00010 -0.00016 -0.00006 -0.00031 D116 3.14058 0.00000 0.00004 -0.00005 -0.00000 3.14058 D117 -0.00023 0.00000 -0.00002 0.00007 0.00004 -0.00018 D118 -3.14101 0.00000 -0.00000 0.00006 0.00005 -3.14095 D119 -3.14105 -0.00000 0.00003 -0.00005 -0.00001 -3.14106 D120 0.00135 0.00000 0.00005 -0.00005 -0.00000 0.00135 D121 3.13850 0.00001 0.00016 -0.00014 0.00002 3.13852 D122 0.00017 0.00000 -0.00014 0.00019 0.00005 0.00023 D123 -0.00388 0.00000 0.00014 -0.00013 0.00001 -0.00387 D124 3.14098 0.00000 -0.00016 0.00020 0.00004 3.14102 Item Value Threshold Converged? Maximum Force 0.000277 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.008532 0.000006 NO RMS Displacement 0.001137 0.000004 NO Predicted change in Energy=-7.782525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974014 7.926966 6.666021 2 9 0 -2.012119 10.807278 2.820539 3 9 0 2.347578 9.407705 -0.073086 4 8 0 1.087388 8.426466 4.446835 5 7 0 1.127944 11.186124 5.097338 6 7 0 2.117740 10.907135 5.975210 7 7 0 2.738201 12.578787 4.590846 8 7 0 -0.486979 7.383215 6.489177 9 7 0 3.761819 4.253447 12.000047 10 6 0 3.056019 11.765425 5.631368 11 6 0 1.520564 12.181872 4.282464 12 6 0 -0.104821 10.428929 5.106190 13 6 0 -0.056495 9.192954 4.168710 14 6 0 -1.346613 8.332339 4.367309 15 6 0 -1.354066 7.107874 3.441478 16 6 0 -1.470804 7.876768 5.798145 17 6 0 -2.190851 7.234125 8.030815 18 6 0 -0.870906 7.018607 7.765146 19 6 0 2.981868 4.724384 11.287005 20 6 0 0.123724 6.437769 8.684491 21 6 0 -0.112462 6.380851 10.061833 22 6 0 0.818336 5.818465 10.917152 23 6 0 2.013453 5.307049 10.403342 24 6 0 2.264407 5.367381 9.030446 25 6 0 1.324882 5.928935 8.182521 26 6 0 0.057921 9.654183 2.719147 27 6 0 1.168049 9.311196 1.951940 28 6 0 1.265629 9.754314 0.644494 29 6 0 0.293868 10.538858 0.049998 30 6 0 -0.818803 10.888898 0.804294 31 6 0 -0.913325 10.444222 2.109366 32 1 0 4.001673 11.812177 6.152560 33 1 0 0.893756 12.580753 3.497975 34 1 0 0.947455 8.008763 5.317144 35 1 0 -2.208032 8.961277 4.132488 36 1 0 -2.740973 7.008995 8.931522 37 1 0 -1.024879 6.795269 10.475405 38 1 0 0.629581 5.780153 11.983634 39 1 0 3.192421 4.972226 8.633893 40 1 0 1.514761 5.971454 7.117305 41 1 0 1.950445 8.702447 2.383791 42 1 0 0.410577 10.864817 -0.976282 43 1 0 -1.614022 11.500578 0.395326 44 1 0 -0.926659 11.086406 4.822203 45 1 0 -0.255169 10.105328 6.135614 46 1 0 -0.463616 6.501642 3.614745 47 1 0 -2.237495 6.493470 3.627741 48 1 0 -1.366315 7.414732 2.394317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899915 0.000000 3 F 8.713638 5.416532 0.000000 4 O 4.655027 4.233208 4.793808 0.000000 5 N 5.468906 3.897094 5.602104 2.835579 0.000000 6 N 5.940083 5.197851 6.235623 3.090513 1.352105 7 N 7.653443 5.370081 5.653372 4.470759 2.188372 8 N 2.551917 5.244918 7.429439 2.781756 4.359737 9 N 9.344411 12.671007 13.203295 9.034250 10.131470 10 C 7.222573 5.874081 6.213013 4.053057 2.082846 11 C 6.632254 4.062830 5.229796 3.783877 1.345245 12 C 4.114020 3.000856 5.820829 2.421976 1.446766 13 C 4.043662 2.871946 4.880422 1.404751 2.497593 14 C 2.845494 2.993446 5.875421 2.437119 3.847137 15 C 3.700381 3.808436 5.598531 2.951293 5.053154 16 C 1.736482 4.212725 7.169042 2.944920 4.265730 17 C 1.719313 6.320312 9.539129 5.001344 5.936158 18 C 2.540916 6.332893 8.803653 4.102216 5.336740 19 C 8.190394 11.559522 12.303962 8.005148 9.138002 20 C 3.985965 7.618423 9.511110 4.779257 6.035147 21 C 4.702180 8.697028 10.859569 6.095276 7.019649 22 C 6.074522 9.922443 11.662185 6.981337 7.923247 23 C 6.760649 10.195914 11.255335 6.787366 7.968772 24 C 6.291505 9.297532 9.960193 5.634969 7.114679 25 C 4.977189 7.980267 9.016806 4.499936 6.098784 26 C 5.268180 2.371703 3.619371 2.356268 3.024498 27 C 6.426145 3.620248 2.345492 2.648349 3.662034 28 C 7.587658 4.072780 1.343753 4.031469 4.679408 29 C 7.827693 3.614626 2.347846 4.942069 5.156576 30 C 6.912150 2.344335 3.604122 4.792206 4.723176 31 C 5.598761 1.358281 4.058441 3.679396 3.693938 32 H 8.001170 6.948229 6.875768 4.781798 3.124700 33 H 6.830366 3.471058 4.993426 4.265668 2.134900 34 H 4.147781 4.777427 5.742122 0.975446 3.190065 35 H 2.841710 2.273173 6.216086 3.353301 4.124272 36 H 2.455498 7.232032 10.617444 6.064486 6.864246 37 H 4.426203 8.698726 11.378443 6.592886 7.268965 38 H 6.772866 10.780208 12.707287 8.000994 8.768920 39 H 7.115331 9.743211 9.808095 5.821890 7.441896 40 H 4.916990 7.367922 8.012685 3.652553 5.605593 41 H 6.571846 4.508101 2.586765 2.253260 3.769416 42 H 8.859527 4.504288 2.586679 5.984465 6.124273 43 H 7.344514 2.553586 4.504864 5.758689 5.452172 44 H 4.192063 2.294079 6.123930 3.357465 2.075340 45 H 3.524019 3.816979 6.768229 2.733681 2.039396 46 H 4.200467 4.644042 5.472487 2.608244 5.164834 47 H 3.439261 4.394463 6.573566 3.932205 5.958766 48 H 4.592879 3.479669 4.883955 3.355160 5.267926 6 7 8 9 10 6 N 0.000000 7 N 2.257400 0.000000 8 N 4.412113 6.403079 0.000000 9 N 9.125416 11.191753 7.630034 0.000000 10 C 1.317291 1.358401 5.700213 9.873603 0.000000 11 C 2.201581 1.317301 5.650391 11.289119 2.085807 12 C 2.433856 3.601422 3.366760 10.030590 3.471734 13 C 3.305927 4.410486 2.974061 10.015392 4.294731 14 C 4.606155 5.896439 2.478332 10.049483 5.724254 15 C 5.736516 6.928101 3.180585 10.371554 6.777702 16 C 4.700226 6.425128 1.299627 8.886640 5.970057 17 C 6.023327 8.043279 2.302618 7.750711 7.336188 18 C 5.220779 7.349655 1.381462 6.858763 6.519664 19 C 8.196847 10.324222 6.490103 1.156950 9.031499 20 C 5.593884 7.829784 2.467029 5.385156 6.804691 21 C 6.493192 8.744849 3.729460 4.826238 7.659107 22 C 7.211505 9.455685 4.874347 3.505144 8.265172 23 C 7.140042 9.337481 5.087565 2.591587 8.097487 24 C 6.328101 8.481681 4.253442 3.507366 7.288028 25 C 5.503029 7.688832 2.874924 4.829019 6.600744 26 C 4.051504 4.386396 4.434788 11.358781 4.682624 27 C 4.431211 4.484011 5.200264 11.544389 4.808936 28 C 5.520110 5.071470 6.546301 12.862312 5.667360 29 C 6.210496 5.545753 7.213239 13.940471 6.347096 30 C 5.946594 5.463147 6.687138 13.796963 6.251655 31 C 4.934206 4.903851 5.360437 12.570133 5.468616 32 H 2.097560 2.150117 6.314825 9.559552 1.080781 33 H 3.230452 2.143909 6.153708 12.241529 3.145076 34 H 3.194242 4.961794 1.955141 8.166041 4.319408 35 H 5.088643 6.145054 3.317571 10.940807 6.149806 36 H 6.895097 8.937862 3.344484 7.700337 8.192664 37 H 6.858226 9.068511 4.065099 5.630086 8.051141 38 H 8.037520 10.262602 5.831430 3.484539 9.058827 39 H 6.591410 8.626258 4.893942 3.488817 7.428413 40 H 5.101854 7.178903 2.528750 5.642870 6.176858 41 H 4.217454 4.529643 4.953342 10.749281 4.599009 42 H 7.158172 6.272834 8.286147 14.944100 7.174294 43 H 6.738940 6.140584 7.440290 14.700003 7.021080 44 H 3.260357 3.963827 4.084819 10.963238 4.120380 45 H 2.509845 4.179063 2.754749 9.207186 3.738201 46 H 5.625261 6.938018 3.006671 9.655152 6.645450 47 H 6.630167 7.919356 3.470413 10.540635 7.734941 48 H 6.095762 6.952644 4.188330 11.338498 6.997433 11 12 13 14 15 11 C 0.000000 12 C 2.528479 0.000000 13 C 3.381373 1.552042 0.000000 14 C 4.800709 2.546307 1.563491 0.000000 15 C 5.892046 3.919347 2.561273 1.535101 0.000000 16 C 5.457058 2.976279 2.527385 1.506738 2.481674 17 C 7.232214 4.807465 4.827871 3.916642 4.666707 18 C 6.671394 4.391723 4.280818 3.673892 4.351496 19 C 10.335043 8.959462 8.936995 8.923860 9.275432 20 C 7.370462 5.365243 5.292996 4.938557 5.488360 21 C 8.349834 6.398859 6.529928 6.144838 6.774898 22 C 9.219824 7.475017 7.595655 7.342139 7.890983 23 C 9.217986 7.666848 7.632534 7.541626 7.940448 24 C 8.338700 6.828785 6.607426 6.601158 6.881804 25 C 7.372106 5.635407 5.354690 5.241095 5.571728 26 C 3.312476 2.514893 1.525470 2.537012 2.999860 27 C 3.714349 3.580337 2.535263 3.621560 3.665299 28 C 4.380965 4.715926 3.805684 4.764995 4.657206 29 C 4.702983 5.073077 4.347183 5.118503 5.097987 30 C 4.386580 4.384934 3.844039 4.416974 4.640839 31 C 3.696701 3.104008 2.557485 3.121874 3.619392 32 H 3.128871 4.457752 5.221562 6.625749 7.626557 33 H 1.080471 2.865983 3.581905 4.880985 5.916781 34 H 4.337494 2.647450 1.931094 2.503924 3.102697 35 H 4.929214 2.743282 2.164277 1.092129 2.154496 36 H 8.156781 5.768744 5.887314 4.952526 5.663379 37 H 8.593444 6.548165 6.816235 6.306737 7.048561 38 H 10.054047 8.333649 8.555171 8.272086 8.869393 39 H 8.585397 7.286433 6.950386 7.077919 7.224453 40 H 6.826832 5.151379 4.641241 4.617761 4.799305 41 H 3.986998 3.823128 2.730264 3.865478 3.818529 42 H 5.533635 6.119811 5.429938 6.168884 6.061781 43 H 5.039805 5.061458 4.689290 5.087818 5.351865 44 H 2.735007 1.090111 2.183896 2.822796 4.232942 45 H 3.301427 1.089512 2.177294 2.731600 4.177400 46 H 6.053745 4.216244 2.777730 2.167369 1.091073 47 H 6.849057 4.714016 3.512353 2.173033 1.092077 48 H 5.884283 4.246293 2.833050 2.176026 1.091265 16 17 18 19 20 16 C 0.000000 17 C 2.432338 0.000000 18 C 2.228320 1.363555 0.000000 19 C 7.738953 6.607465 5.701826 0.000000 20 C 3.597809 2.533522 1.473723 4.228209 0.000000 21 C 4.718251 3.028665 2.501348 3.717500 1.398604 22 C 5.973358 4.403435 3.772137 2.452483 2.418842 23 C 6.320707 5.197950 4.267205 1.434638 2.793573 24 C 5.540451 4.932881 3.762675 2.453620 2.418251 25 C 4.158745 3.753253 2.486579 3.719458 1.397736 26 C 3.869940 6.255195 5.768110 10.308277 6.777535 27 C 4.880002 7.249079 6.573178 10.558041 7.394217 28 C 6.129711 8.535592 7.921651 11.895743 8.771828 29 C 6.575863 8.988243 8.559928 12.934596 9.560457 30 C 5.868269 8.213555 7.964630 12.741019 9.099364 31 C 4.528763 6.855680 6.612450 11.494265 7.769132 32 H 6.749893 7.926774 7.022875 8.811319 7.094605 33 H 5.745381 7.658189 7.229125 11.258407 8.076456 34 H 2.469162 4.220549 3.206176 7.110923 3.805993 35 H 2.119924 4.263836 4.331059 9.801705 5.703149 36 H 3.490617 1.079162 2.204013 6.596867 2.931521 37 H 4.821333 2.743740 2.723801 4.582715 2.157422 38 H 6.860589 5.068891 4.645522 2.670804 3.401866 39 H 6.182516 5.870222 4.631741 2.672969 3.401070 40 H 3.779418 4.019999 2.684704 4.592819 2.146743 41 H 4.903519 7.155080 6.305102 9.805918 6.940064 42 H 7.639430 10.053712 9.635771 13.953661 10.630690 43 H 6.507147 8.765616 8.657628 13.625992 9.867221 44 H 3.398578 5.170439 5.021057 9.876516 6.134362 45 H 2.560885 3.947462 3.544341 8.122180 4.482335 46 H 2.769952 4.798076 4.202257 8.596137 5.104055 47 H 2.685514 4.465177 4.388788 9.435875 5.581146 48 H 3.436633 5.699350 5.408156 10.257903 6.537658 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.406075 1.397803 0.000000 24 C 2.782155 2.419557 1.396947 0.000000 25 C 2.408734 2.783343 2.406848 1.384568 0.000000 26 C 8.041068 9.082855 9.042596 7.942151 6.732839 27 C 8.717626 9.627902 9.390106 8.176853 7.091151 28 C 10.097805 11.009926 10.750466 9.516666 8.453335 29 C 10.848547 11.859688 11.726914 10.548727 9.404908 30 C 10.321019 11.430635 11.459513 10.376074 9.145209 31 C 8.966276 10.098187 10.185609 9.152795 7.891806 32 H 7.855433 8.292138 8.021151 7.268819 6.774843 33 H 9.084905 10.038845 10.091808 9.193457 8.147240 34 H 5.126949 6.014496 5.857049 4.743404 3.560691 35 H 6.797584 8.066463 8.396304 7.543791 6.170846 36 H 2.929375 4.246030 5.259985 5.268634 4.273021 37 H 1.084108 2.132306 3.384000 3.866028 3.395472 38 H 2.145876 1.083735 2.153196 3.400640 3.867046 39 H 3.865940 3.400834 2.152445 1.083796 2.146330 40 H 3.389057 3.866167 3.389420 2.141724 1.082842 41 H 8.282374 9.078395 8.708955 7.443068 6.458248 42 H 11.925582 12.926163 12.765337 11.566897 10.444259 43 H 11.041179 12.202933 12.315793 11.279344 10.016025 44 H 7.089351 8.242852 8.555369 7.784566 6.554440 45 H 5.413622 6.510969 6.810554 6.097251 4.912093 46 H 6.457774 7.445487 7.324478 6.169155 4.938754 47 H 6.776872 7.932796 8.086219 7.122108 5.809927 48 H 7.837849 8.942007 8.944812 7.836582 6.553888 26 27 28 29 30 26 C 0.000000 27 C 1.392347 0.000000 28 C 2.402658 1.383940 0.000000 29 C 2.821821 2.426670 1.383205 0.000000 30 C 2.441276 2.784567 2.378587 1.389074 0.000000 31 C 1.392592 2.375005 2.714712 2.388988 1.381985 32 H 5.656716 5.650623 6.485331 7.253304 7.259020 33 H 3.141656 3.627046 4.033535 4.051882 3.612637 34 H 3.201292 3.615189 4.998183 5.879743 5.637434 35 H 2.759021 4.034248 4.986114 5.041328 4.089322 36 H 7.309201 8.324370 9.605439 10.027544 9.208703 37 H 8.336989 9.153594 10.518992 11.155387 10.503840 38 H 10.058113 10.648620 12.032232 12.851834 12.376378 39 H 8.168846 8.220295 9.508490 10.633544 10.601866 40 H 5.918502 6.160769 7.501291 8.502857 8.335519 41 H 2.144741 1.081302 2.144890 3.400477 3.865762 42 H 3.904637 3.400292 2.142720 1.083107 2.163887 43 H 3.406568 3.867345 3.376968 2.164301 1.083411 44 H 2.728279 3.972101 4.902433 4.956151 4.024207 45 H 3.460318 4.489913 5.708628 6.125692 5.417992 46 H 3.318526 3.649773 4.732077 5.438778 5.222337 47 H 4.010559 4.727115 5.639569 5.964327 5.413347 48 H 2.673781 3.196134 3.932258 4.244078 3.859763 31 32 33 34 35 31 C 0.000000 32 H 6.509679 0.000000 33 H 3.123866 4.158927 0.000000 34 H 4.436643 4.948952 4.920910 0.000000 35 H 2.822839 7.125220 4.808774 3.502541 0.000000 36 H 7.853846 8.732494 8.589480 5.260016 5.208277 37 H 9.127865 8.313999 9.264854 5.654231 6.806176 38 H 11.028838 9.041999 10.877700 7.036323 8.933761 39 H 9.453537 7.320986 9.463150 5.026058 8.083320 40 H 7.140078 6.421021 7.560954 2.777236 5.630928 41 H 3.363074 5.299205 4.171241 3.176750 4.518613 42 H 3.383908 8.038274 4.816313 6.931990 6.048149 43 H 2.131852 8.048532 4.133057 6.555778 4.557113 44 H 2.787843 5.156069 2.701956 3.637191 2.575617 45 H 4.093738 4.586319 3.795378 2.551820 3.022423 46 H 4.244095 7.387901 6.229902 2.675948 3.059549 47 H 4.434786 8.578495 6.846648 3.910768 2.519068 48 H 3.076395 7.891591 5.745760 3.774828 2.474172 36 37 38 39 40 36 H 0.000000 37 H 2.318239 0.000000 38 H 4.710210 2.458140 0.000000 39 H 6.280301 4.949776 4.294376 0.000000 40 H 4.741218 4.290138 4.949879 2.472457 0.000000 41 H 8.231036 8.829728 10.121337 7.383822 5.482179 42 H 11.088922 12.237765 13.923404 11.611062 9.522099 43 H 9.711383 11.139794 13.116626 11.558342 9.249080 44 H 6.066590 7.098042 9.047889 8.299338 6.114798 45 H 4.856295 5.512054 7.327296 6.669035 4.602748 46 H 5.806192 6.889839 8.470769 6.395121 4.057462 47 H 5.352509 6.960749 8.862838 7.540540 5.150630 48 H 6.692485 8.111985 9.930280 8.104334 5.717541 41 42 43 44 45 41 H 0.000000 42 H 4.282188 0.000000 43 H 4.948632 2.526757 0.000000 44 H 4.461709 5.954808 4.499027 0.000000 45 H 4.572634 7.183251 6.061691 1.771570 0.000000 46 H 3.490914 6.393672 6.056191 4.763657 4.402815 47 H 4.895491 6.878807 5.992357 4.923423 4.823335 48 H 3.557980 5.140172 4.555376 4.423700 4.740386 46 47 48 46 H 0.000000 47 H 1.773945 0.000000 48 H 1.771453 1.768901 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307211 0.0724207 0.0654020 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4623145923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000912 0.000444 -0.000531 Rot= 1.000000 -0.000016 -0.000017 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3004 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3106 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826166 A.U. after 8 cycles NFock= 8 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 -0.000028681 -0.000039574 -0.000012929 2 9 0.000014826 -0.000006242 -0.000000066 3 9 0.000016948 -0.000005436 -0.000006070 4 8 0.000014173 -0.000022753 0.000046758 5 7 0.000052618 0.000038162 -0.000007590 6 7 -0.000004095 -0.000032059 0.000025859 7 7 0.000007628 0.000035256 -0.000030658 8 7 0.000026132 -0.000019736 -0.000011804 9 7 -0.000001587 -0.000023872 0.000042772 10 6 -0.000055327 -0.000022884 -0.000001101 11 6 0.000022187 0.000011418 -0.000009385 12 6 -0.000018760 -0.000016326 0.000012258 13 6 0.000010320 0.000016432 -0.000021403 14 6 -0.000061894 -0.000012849 -0.000011730 15 6 0.000025446 0.000000544 -0.000000596 16 6 0.000012339 0.000061518 0.000015742 17 6 0.000009012 0.000050148 0.000000261 18 6 -0.000007269 -0.000023239 -0.000024202 19 6 0.000015409 0.000040286 -0.000080296 20 6 -0.000010821 -0.000002102 0.000002720 21 6 -0.000014370 0.000010397 0.000010587 22 6 -0.000000833 -0.000005737 0.000023580 23 6 -0.000029094 -0.000007790 0.000027084 24 6 0.000034493 -0.000016595 -0.000007472 25 6 0.000017934 -0.000002525 -0.000005172 26 6 -0.000023074 0.000016969 0.000006253 27 6 -0.000003081 0.000013925 -0.000007293 28 6 0.000003734 0.000001164 0.000012564 29 6 -0.000023581 0.000001422 0.000010524 30 6 0.000001586 0.000005686 -0.000014539 31 6 0.000004198 -0.000006879 0.000016566 32 1 -0.000005641 -0.000002146 -0.000001479 33 1 -0.000003392 -0.000002882 0.000011548 34 1 0.000014510 -0.000010687 -0.000001522 35 1 -0.000003651 -0.000021717 0.000009210 36 1 0.000000755 0.000004886 -0.000000503 37 1 0.000004849 -0.000005988 -0.000001561 38 1 -0.000006166 0.000001556 -0.000005009 39 1 -0.000003872 0.000000846 -0.000003304 40 1 -0.000001625 -0.000001191 0.000005038 41 1 0.000003171 -0.000005319 -0.000006036 42 1 0.000000397 0.000002591 -0.000003880 43 1 0.000005346 -0.000000077 -0.000001523 44 1 0.000005531 -0.000006251 0.000004911 45 1 -0.000007629 0.000003078 -0.000008736 46 1 -0.000006829 -0.000007282 -0.000003891 47 1 0.000000763 0.000007966 -0.000000545 48 1 -0.000003033 0.000005889 0.000006060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080296 RMS 0.000019365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064681 RMS 0.000012721 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= -6.43D-07 DEPred=-7.78D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 5.65D-03 DXMaxT set to 1.27D-01 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00296 0.00306 0.00775 0.00963 Eigenvalues --- 0.01099 0.01113 0.01291 0.01574 0.01608 Eigenvalues --- 0.01702 0.01811 0.01898 0.01979 0.02122 Eigenvalues --- 0.02127 0.02177 0.02183 0.02213 0.02213 Eigenvalues --- 0.02222 0.02224 0.02238 0.02242 0.02245 Eigenvalues --- 0.02256 0.02263 0.02274 0.02283 0.02296 Eigenvalues --- 0.02302 0.02383 0.02476 0.02533 0.02570 Eigenvalues --- 0.03007 0.03371 0.04398 0.04581 0.05070 Eigenvalues --- 0.05406 0.05574 0.05613 0.05703 0.05886 Eigenvalues --- 0.06949 0.07941 0.08187 0.09581 0.12765 Eigenvalues --- 0.15645 0.15947 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16041 0.16070 0.16383 0.17666 Eigenvalues --- 0.18788 0.19229 0.21015 0.22039 0.22133 Eigenvalues --- 0.22345 0.22983 0.23145 0.23443 0.23612 Eigenvalues --- 0.23877 0.24328 0.24660 0.24861 0.24992 Eigenvalues --- 0.25001 0.25015 0.25155 0.25679 0.25853 Eigenvalues --- 0.26123 0.27777 0.28978 0.29498 0.30195 Eigenvalues --- 0.30743 0.32844 0.33190 0.34558 0.34682 Eigenvalues --- 0.34709 0.34719 0.34986 0.35054 0.35429 Eigenvalues --- 0.35496 0.35533 0.35554 0.35582 0.35621 Eigenvalues --- 0.35669 0.35838 0.35931 0.36101 0.36351 Eigenvalues --- 0.38537 0.39325 0.40438 0.42207 0.42785 Eigenvalues --- 0.43293 0.43514 0.45060 0.46082 0.46623 Eigenvalues --- 0.46968 0.47087 0.47210 0.47383 0.47551 Eigenvalues --- 0.48299 0.48502 0.48610 0.50663 0.52197 Eigenvalues --- 0.52452 0.53220 0.54166 0.56049 0.60016 Eigenvalues --- 0.64356 0.65388 1.30199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.58404625D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87902 0.10166 0.26876 -0.11472 -0.07653 RFO-DIIS coefs: -0.01626 -0.00617 -0.02011 -0.01564 Iteration 1 RMS(Cart)= 0.00078380 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28148 0.00000 -0.00012 0.00008 -0.00004 3.28144 R2 3.24903 -0.00001 0.00003 -0.00004 -0.00001 3.24902 R3 2.56678 -0.00001 0.00002 -0.00002 0.00000 2.56678 R4 2.53932 0.00002 0.00000 -0.00000 -0.00000 2.53932 R5 2.65459 0.00005 -0.00002 0.00004 0.00002 2.65461 R6 1.84333 0.00000 0.00005 -0.00006 -0.00001 1.84332 R7 2.55511 -0.00002 -0.00002 -0.00002 -0.00004 2.55507 R8 2.54214 0.00001 -0.00002 0.00005 0.00003 2.54218 R9 2.73399 0.00003 -0.00008 0.00011 0.00004 2.73403 R10 2.48932 -0.00001 0.00002 -0.00002 -0.00000 2.48932 R11 2.56701 0.00003 -0.00004 0.00006 0.00002 2.56703 R12 2.48934 -0.00002 -0.00000 -0.00002 -0.00002 2.48932 R13 2.45594 0.00001 0.00002 0.00002 0.00004 2.45598 R14 2.61058 -0.00001 -0.00003 0.00002 -0.00001 2.61058 R15 2.18632 0.00004 -0.00002 0.00003 0.00002 2.18633 R16 2.04238 -0.00001 0.00000 -0.00001 -0.00001 2.04237 R17 2.04179 -0.00001 0.00002 -0.00003 -0.00001 2.04178 R18 2.93294 -0.00000 -0.00008 0.00010 0.00002 2.93295 R19 2.06001 -0.00001 0.00003 -0.00006 -0.00002 2.05999 R20 2.05888 -0.00001 0.00004 -0.00005 -0.00001 2.05887 R21 2.95457 0.00002 -0.00008 0.00016 0.00008 2.95465 R22 2.88272 -0.00000 -0.00004 0.00008 0.00004 2.88276 R23 2.90092 -0.00001 0.00001 -0.00002 -0.00001 2.90091 R24 2.84732 -0.00003 -0.00003 -0.00002 -0.00005 2.84728 R25 2.06382 -0.00001 0.00004 -0.00007 -0.00003 2.06379 R26 2.06183 -0.00000 0.00001 -0.00001 -0.00000 2.06182 R27 2.06373 -0.00000 0.00002 -0.00004 -0.00002 2.06371 R28 2.06219 -0.00000 -0.00001 0.00002 0.00000 2.06219 R29 2.57674 0.00001 0.00001 0.00001 0.00001 2.57676 R30 2.03932 -0.00000 -0.00001 0.00001 0.00000 2.03932 R31 2.78493 0.00002 -0.00001 0.00004 0.00002 2.78495 R32 2.71107 -0.00002 0.00005 -0.00010 -0.00004 2.71103 R33 2.64298 0.00001 -0.00005 0.00008 0.00004 2.64302 R34 2.64134 0.00002 -0.00007 0.00012 0.00005 2.64139 R35 2.61455 0.00001 0.00002 -0.00003 -0.00001 2.61453 R36 2.04867 -0.00001 0.00001 -0.00002 -0.00001 2.04865 R37 2.64146 0.00001 -0.00005 0.00009 0.00004 2.64151 R38 2.04796 -0.00000 -0.00000 0.00000 -0.00000 2.04796 R39 2.63985 0.00001 -0.00004 0.00006 0.00002 2.63987 R40 2.61645 0.00000 0.00003 -0.00004 -0.00001 2.61644 R41 2.04808 -0.00000 -0.00001 0.00001 0.00001 2.04808 R42 2.04628 -0.00001 0.00001 -0.00002 -0.00001 2.04627 R43 2.63115 0.00001 -0.00002 0.00002 0.00000 2.63116 R44 2.63162 -0.00002 0.00000 -0.00001 -0.00001 2.63161 R45 2.61527 -0.00000 -0.00000 0.00001 0.00001 2.61528 R46 2.04337 0.00000 -0.00000 0.00001 0.00000 2.04337 R47 2.61388 0.00001 -0.00003 0.00004 0.00002 2.61389 R48 2.62497 -0.00001 0.00003 -0.00005 -0.00002 2.62495 R49 2.04678 0.00000 -0.00001 0.00002 0.00001 2.04678 R50 2.61157 0.00001 -0.00002 0.00001 -0.00000 2.61157 R51 2.04735 -0.00000 0.00000 -0.00001 -0.00000 2.04735 A1 1.56156 -0.00002 -0.00000 -0.00001 -0.00001 1.56155 A2 1.86867 0.00003 0.00010 -0.00001 0.00010 1.86876 A3 1.90961 0.00003 0.00001 0.00004 0.00004 1.90965 A4 2.10807 -0.00004 0.00018 -0.00018 -0.00000 2.10807 A5 2.26502 0.00001 -0.00017 0.00014 -0.00003 2.26499 A6 1.79005 -0.00004 -0.00001 -0.00005 -0.00006 1.79000 A7 1.78766 -0.00003 0.00000 -0.00004 -0.00004 1.78762 A8 1.96163 -0.00002 0.00004 -0.00009 -0.00005 1.96158 A9 2.00801 0.00004 0.00000 0.00006 0.00006 2.00808 A10 2.12414 -0.00002 -0.00000 -0.00005 -0.00005 2.12409 A11 2.15101 -0.00002 0.00000 -0.00001 -0.00001 2.15099 A12 1.92943 0.00000 -0.00000 -0.00000 -0.00001 1.92943 A13 2.14570 -0.00001 0.00005 -0.00008 -0.00003 2.14567 A14 2.20803 0.00001 -0.00005 0.00008 0.00004 2.20806 A15 1.96770 -0.00000 -0.00000 0.00001 0.00001 1.96771 A16 1.90195 0.00000 -0.00017 0.00018 0.00001 1.90196 A17 1.85335 0.00001 0.00006 0.00002 0.00008 1.85344 A18 1.92455 0.00000 -0.00003 0.00003 0.00001 1.92456 A19 1.91610 -0.00000 0.00005 -0.00010 -0.00005 1.91605 A20 1.89784 -0.00000 0.00009 -0.00016 -0.00006 1.89778 A21 1.91802 -0.00000 -0.00001 -0.00003 -0.00004 1.91798 A22 1.92455 -0.00001 0.00014 -0.00018 -0.00003 1.92452 A23 1.86715 0.00002 -0.00000 0.00014 0.00013 1.86729 A24 1.91339 0.00000 -0.00005 0.00004 -0.00001 1.91338 A25 1.91296 -0.00002 0.00000 -0.00005 -0.00005 1.91292 A26 1.92732 0.00000 -0.00008 0.00008 -0.00000 1.92732 A27 1.94599 0.00000 0.00007 -0.00011 -0.00004 1.94595 A28 1.93378 -0.00004 0.00010 -0.00031 -0.00021 1.93357 A29 1.88235 0.00002 -0.00015 0.00029 0.00015 1.88250 A30 1.90832 0.00003 -0.00015 0.00024 0.00010 1.90842 A31 1.90270 -0.00001 0.00004 -0.00004 0.00000 1.90270 A32 1.88945 0.00000 0.00008 -0.00007 0.00001 1.88947 A33 1.92139 0.00002 -0.00004 0.00010 0.00006 1.92145 A34 1.92817 -0.00001 0.00004 -0.00009 -0.00005 1.92813 A35 1.93317 -0.00001 0.00002 -0.00005 -0.00003 1.93314 A36 1.89707 -0.00000 -0.00002 0.00002 -0.00000 1.89706 A37 1.89419 0.00000 -0.00004 0.00006 0.00002 1.89421 A38 1.88892 0.00000 0.00003 -0.00004 -0.00001 1.88891 A39 1.98291 0.00002 0.00001 0.00004 0.00004 1.98295 A40 2.13794 -0.00000 0.00015 -0.00002 0.00013 2.13807 A41 2.16200 -0.00002 -0.00016 -0.00001 -0.00017 2.16182 A42 1.92834 0.00002 0.00002 -0.00001 0.00000 1.92834 A43 2.11110 -0.00001 -0.00004 0.00001 -0.00003 2.11107 A44 2.24351 -0.00001 0.00002 -0.00000 0.00001 2.24352 A45 1.99026 -0.00000 -0.00005 0.00008 0.00002 1.99028 A46 2.08592 0.00001 0.00001 -0.00002 -0.00001 2.08592 A47 2.20691 -0.00000 0.00004 -0.00006 -0.00001 2.20690 A48 2.11345 -0.00000 0.00001 -0.00001 -0.00001 2.11344 A49 2.09374 0.00000 0.00002 -0.00004 -0.00001 2.09373 A50 2.07599 0.00000 -0.00003 0.00005 0.00002 2.07601 A51 2.10800 -0.00000 0.00002 -0.00003 -0.00001 2.10799 A52 2.09700 0.00000 -0.00004 0.00006 0.00003 2.09703 A53 2.07803 -0.00000 0.00001 -0.00003 -0.00001 2.07801 A54 2.09057 -0.00001 0.00004 -0.00006 -0.00002 2.09054 A55 2.10082 -0.00000 0.00003 -0.00005 -0.00002 2.10080 A56 2.09176 0.00001 -0.00007 0.00011 0.00005 2.09180 A57 2.09362 0.00001 0.00004 -0.00005 -0.00001 2.09361 A58 2.09627 -0.00002 0.00005 -0.00009 -0.00004 2.09622 A59 2.09330 0.00002 -0.00008 0.00014 0.00006 2.09335 A60 2.09149 -0.00001 0.00006 -0.00010 -0.00004 2.09145 A61 2.09171 0.00001 -0.00007 0.00011 0.00005 2.09175 A62 2.09998 0.00000 0.00001 -0.00001 -0.00001 2.09998 A63 2.10697 0.00001 -0.00000 0.00001 0.00001 2.10697 A64 2.08252 -0.00000 -0.00001 0.00002 0.00000 2.08252 A65 2.09368 -0.00000 0.00002 -0.00003 -0.00001 2.09367 A66 2.10472 0.00002 -0.00001 0.00006 0.00005 2.10477 A67 2.13567 -0.00002 -0.00002 -0.00001 -0.00003 2.13564 A68 2.04266 -0.00000 0.00003 -0.00005 -0.00002 2.04264 A69 2.09198 0.00000 -0.00003 0.00004 0.00001 2.09199 A70 2.08923 0.00001 -0.00001 0.00000 -0.00000 2.08923 A71 2.10197 -0.00001 0.00003 -0.00004 -0.00001 2.10196 A72 2.06995 -0.00000 -0.00001 0.00001 0.00000 2.06995 A73 2.07425 0.00001 -0.00002 0.00004 0.00002 2.07427 A74 2.13899 -0.00001 0.00003 -0.00005 -0.00002 2.13897 A75 2.06268 0.00000 -0.00002 0.00004 0.00002 2.06270 A76 2.09698 -0.00000 0.00001 -0.00003 -0.00001 2.09697 A77 2.12352 -0.00000 0.00000 -0.00001 -0.00001 2.12351 A78 2.07888 -0.00000 0.00001 -0.00003 -0.00002 2.07886 A79 2.12379 -0.00000 0.00001 -0.00001 -0.00000 2.12379 A80 2.08052 0.00001 -0.00002 0.00004 0.00002 2.08054 A81 2.07896 -0.00001 -0.00001 -0.00002 -0.00003 2.07893 A82 2.05304 0.00001 0.00003 -0.00003 0.00000 2.05304 A83 2.15118 0.00001 -0.00002 0.00005 0.00003 2.15121 A84 3.14096 -0.00006 -0.00006 -0.00090 -0.00095 3.14001 A85 3.14303 0.00003 0.00024 0.00099 0.00123 3.14426 D1 -0.00098 0.00003 0.00035 0.00029 0.00065 -0.00034 D2 3.11352 0.00002 0.00011 0.00045 0.00056 3.11408 D3 0.00767 -0.00003 -0.00035 -0.00033 -0.00068 0.00698 D4 -3.11238 -0.00001 -0.00014 -0.00011 -0.00024 -3.11262 D5 1.22788 0.00000 0.00084 -0.00015 0.00069 1.22857 D6 -0.88331 0.00001 0.00081 -0.00007 0.00075 -0.88256 D7 -2.97976 -0.00000 0.00083 -0.00014 0.00069 -2.97907 D8 0.00211 0.00000 -0.00009 0.00007 -0.00002 0.00209 D9 3.11338 0.00000 0.00029 0.00002 0.00031 3.11369 D10 -0.00335 -0.00000 0.00008 -0.00005 0.00003 -0.00332 D11 -3.13805 0.00000 -0.00013 0.00015 0.00002 -3.13803 D12 -3.11104 -0.00000 -0.00035 0.00001 -0.00034 -3.11138 D13 0.03745 0.00000 -0.00056 0.00021 -0.00035 0.03709 D14 -1.57991 0.00000 0.00004 0.00031 0.00035 -1.57956 D15 2.56048 0.00000 0.00020 0.00013 0.00032 2.56081 D16 0.51894 0.00000 0.00014 0.00021 0.00035 0.51929 D17 1.52446 0.00000 0.00051 0.00025 0.00076 1.52522 D18 -0.61833 0.00000 0.00067 0.00007 0.00074 -0.61760 D19 -2.65987 0.00000 0.00061 0.00015 0.00076 -2.65911 D20 -0.00027 -0.00000 0.00007 -0.00007 0.00000 -0.00027 D21 3.13420 0.00000 0.00003 0.00001 0.00004 3.13424 D22 -0.00165 0.00000 -0.00003 0.00004 0.00002 -0.00164 D23 -3.13600 -0.00000 0.00002 -0.00004 -0.00002 -3.13603 D24 0.00294 0.00000 -0.00003 0.00000 -0.00003 0.00290 D25 3.13733 -0.00000 0.00018 -0.00020 -0.00002 3.13731 D26 -0.00599 -0.00002 -0.00025 -0.00017 -0.00042 -0.00641 D27 -3.12006 -0.00001 -0.00001 -0.00033 -0.00034 -3.12040 D28 0.01225 -0.00001 -0.00003 -0.00009 -0.00013 0.01212 D29 3.13996 0.00000 0.00007 0.00006 0.00013 3.14008 D30 0.90069 0.00001 0.00035 -0.00016 0.00019 0.90088 D31 3.01858 -0.00000 0.00049 -0.00037 0.00012 3.01870 D32 -1.14650 -0.00000 0.00036 -0.00028 0.00008 -1.14642 D33 3.03079 0.00001 0.00011 0.00011 0.00022 3.03101 D34 -1.13450 -0.00000 0.00025 -0.00010 0.00015 -1.13436 D35 0.98360 -0.00000 0.00012 -0.00001 0.00011 0.98371 D36 -1.16172 0.00001 0.00024 -0.00012 0.00012 -1.16161 D37 0.95617 -0.00000 0.00038 -0.00033 0.00004 0.95621 D38 3.07427 -0.00001 0.00025 -0.00024 0.00001 3.07428 D39 -1.04401 -0.00001 0.00024 -0.00004 0.00020 -1.04382 D40 1.08575 -0.00000 0.00017 -0.00003 0.00014 1.08589 D41 -3.13236 -0.00001 0.00024 -0.00011 0.00013 -3.13224 D42 3.12522 -0.00001 0.00019 0.00008 0.00027 3.12549 D43 -1.02820 0.00001 0.00012 0.00009 0.00022 -1.02798 D44 1.03687 -0.00001 0.00019 0.00001 0.00020 1.03707 D45 1.01578 0.00001 0.00027 0.00007 0.00034 1.01612 D46 -3.13764 0.00002 0.00020 0.00008 0.00028 -3.13735 D47 -1.07257 0.00001 0.00027 -0.00001 0.00027 -1.07230 D48 -0.01602 0.00000 0.00008 0.00013 0.00021 -0.01581 D49 -3.13935 0.00000 0.00020 -0.00004 0.00016 -3.13919 D50 2.06280 0.00000 0.00006 0.00015 0.00021 2.06301 D51 -1.06054 0.00000 0.00018 -0.00002 0.00016 -1.06037 D52 -2.11069 -0.00000 -0.00005 0.00021 0.00017 -2.11053 D53 1.04916 0.00000 0.00008 0.00004 0.00012 1.04928 D54 0.99845 -0.00002 -0.00028 0.00039 0.00011 0.99857 D55 3.09383 -0.00001 -0.00030 0.00042 0.00012 3.09395 D56 -1.09654 -0.00002 -0.00022 0.00028 0.00006 -1.09647 D57 -1.14594 0.00002 -0.00035 0.00070 0.00035 -1.14560 D58 0.94943 0.00002 -0.00037 0.00072 0.00035 0.94978 D59 3.04225 0.00001 -0.00029 0.00059 0.00029 3.04255 D60 3.07472 0.00001 -0.00039 0.00066 0.00027 3.07499 D61 -1.11309 0.00001 -0.00041 0.00069 0.00028 -1.11281 D62 0.97973 0.00000 -0.00033 0.00055 0.00022 0.97995 D63 2.38087 0.00000 -0.00073 -0.00006 -0.00079 2.38008 D64 -0.79062 -0.00000 -0.00099 0.00011 -0.00088 -0.79150 D65 -1.75067 0.00000 -0.00067 -0.00025 -0.00092 -1.75158 D66 1.36103 -0.00001 -0.00093 -0.00008 -0.00101 1.36002 D67 0.32012 0.00000 -0.00066 -0.00020 -0.00085 0.31926 D68 -2.85137 -0.00000 -0.00092 -0.00003 -0.00094 -2.85231 D69 -0.01272 0.00002 0.00029 0.00031 0.00061 -0.01211 D70 -3.13929 0.00001 0.00019 0.00014 0.00033 -3.13896 D71 3.10525 0.00000 0.00006 0.00007 0.00012 3.10537 D72 -0.02133 -0.00000 -0.00005 -0.00010 -0.00015 -0.02148 D73 2.84585 -0.00000 0.00010 0.00006 0.00016 2.84601 D74 -0.29890 -0.00000 0.00010 0.00009 0.00019 -0.29871 D75 -0.31150 0.00001 0.00021 0.00024 0.00045 -0.31106 D76 2.82693 0.00001 0.00021 0.00027 0.00048 2.82740 D77 3.12689 0.00000 0.00000 0.00002 0.00002 3.12691 D78 -0.03365 0.00000 -0.00004 0.00011 0.00007 -0.03358 D79 -0.01157 -0.00000 0.00000 -0.00001 -0.00001 -0.01158 D80 3.11107 0.00000 -0.00004 0.00007 0.00003 3.11111 D81 -3.13001 -0.00000 0.00000 -0.00004 -0.00003 -3.13004 D82 0.00493 -0.00000 0.00003 -0.00007 -0.00005 0.00488 D83 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D84 -3.13976 -0.00000 0.00003 -0.00004 -0.00001 -3.13978 D85 0.00650 0.00000 -0.00001 0.00003 0.00003 0.00653 D86 3.13884 0.00000 -0.00002 0.00004 0.00002 3.13885 D87 -3.11635 -0.00000 0.00004 -0.00005 -0.00002 -3.11636 D88 0.01598 -0.00000 0.00002 -0.00005 -0.00003 0.01596 D89 3.14042 -0.00000 -0.00000 -0.00006 -0.00006 3.14035 D90 0.00177 -0.00000 0.00001 -0.00004 -0.00003 0.00174 D91 0.00804 -0.00000 0.00001 -0.00007 -0.00005 0.00798 D92 -3.13061 -0.00000 0.00002 -0.00005 -0.00003 -3.13063 D93 3.13974 0.00000 0.00001 0.00005 0.00005 3.13979 D94 0.00078 0.00000 -0.00002 0.00007 0.00005 0.00083 D95 -0.00481 0.00000 -0.00000 0.00003 0.00003 -0.00478 D96 3.13942 0.00000 -0.00003 0.00005 0.00002 3.13944 D97 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D98 -3.13529 -0.00000 -0.00003 0.00003 0.00001 -3.13528 D99 3.13855 0.00000 0.00002 -0.00003 -0.00000 3.13854 D100 0.00366 0.00000 -0.00000 0.00001 0.00001 0.00367 D101 -3.12498 0.00000 0.00002 -0.00006 -0.00004 -3.12502 D102 0.01296 0.00000 -0.00003 0.00005 0.00002 0.01298 D103 -0.00069 -0.00000 -0.00010 0.00010 0.00000 -0.00069 D104 3.13724 0.00000 -0.00015 0.00022 0.00007 3.13730 D105 -0.01408 0.00000 -0.00013 0.00023 0.00010 -0.01398 D106 3.12416 0.00000 0.00002 0.00002 0.00004 3.12420 D107 -3.13803 0.00000 -0.00001 0.00007 0.00006 -3.13797 D108 0.00021 0.00000 0.00014 -0.00015 -0.00001 0.00020 D109 -3.14102 0.00000 0.00003 -0.00002 0.00001 -3.14101 D110 0.00077 -0.00000 0.00001 -0.00002 -0.00001 0.00076 D111 0.00426 -0.00000 0.00008 -0.00013 -0.00005 0.00421 D112 -3.13713 -0.00000 0.00006 -0.00014 -0.00008 -3.13721 D113 3.14148 0.00000 0.00003 -0.00003 0.00000 3.14148 D114 -0.00081 -0.00000 0.00000 -0.00002 -0.00002 -0.00083 D115 -0.00031 0.00000 0.00004 -0.00002 0.00002 -0.00029 D116 3.14058 0.00000 0.00002 -0.00001 0.00000 3.14058 D117 -0.00018 -0.00000 -0.00001 -0.00002 -0.00003 -0.00021 D118 -3.14095 -0.00000 -0.00000 -0.00004 -0.00004 -3.14099 D119 -3.14106 0.00000 0.00002 -0.00002 -0.00001 -3.14107 D120 0.00135 -0.00000 0.00003 -0.00004 -0.00002 0.00133 D121 3.13852 -0.00000 0.00006 -0.00010 -0.00004 3.13848 D122 0.00023 -0.00000 -0.00009 0.00011 0.00002 0.00025 D123 -0.00387 -0.00000 0.00005 -0.00009 -0.00003 -0.00391 D124 3.14102 0.00000 -0.00009 0.00012 0.00003 3.14105 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004983 0.000006 NO RMS Displacement 0.000784 0.000004 NO Predicted change in Energy=-1.693121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973746 7.927920 6.666253 2 9 0 -2.011895 10.807233 2.820577 3 9 0 2.347778 9.407677 -0.073080 4 8 0 1.087427 8.426336 4.447080 5 7 0 1.127550 11.186127 5.097412 6 7 0 2.117482 10.907057 5.975070 7 7 0 2.737177 12.579738 4.591519 8 7 0 -0.487037 7.382727 6.488806 9 7 0 3.760725 4.252111 12.000195 10 6 0 3.055362 11.765926 5.631594 11 6 0 1.519682 12.182498 4.283036 12 6 0 -0.105085 10.428684 5.106169 13 6 0 -0.056472 9.192719 4.168677 14 6 0 -1.346563 8.331943 4.367076 15 6 0 -1.353506 7.107297 3.441489 16 6 0 -1.470807 7.876762 5.798005 17 6 0 -2.190364 7.235806 8.031283 18 6 0 -0.870731 7.018983 7.765087 19 6 0 2.981921 4.723984 11.286506 20 6 0 0.123862 6.437897 8.684334 21 6 0 -0.111929 6.381621 10.061790 22 6 0 0.818828 5.819032 10.917009 23 6 0 2.013516 5.306790 10.402963 24 6 0 2.264094 5.366452 9.029959 25 6 0 1.324598 5.928210 8.182146 26 6 0 0.058069 9.654054 2.719134 27 6 0 1.168201 9.311089 1.951919 28 6 0 1.265828 9.754282 0.644496 29 6 0 0.294075 10.538880 0.050037 30 6 0 -0.818590 10.888914 0.804328 31 6 0 -0.913134 10.444148 2.109367 32 1 0 4.001037 11.812747 6.152734 33 1 0 0.892616 12.581519 3.498835 34 1 0 0.947142 8.008078 5.317059 35 1 0 -2.208087 8.960598 4.131963 36 1 0 -2.740263 7.011632 8.932365 37 1 0 -1.023988 6.796658 10.475514 38 1 0 0.630369 5.781213 11.983561 39 1 0 3.191759 4.970642 8.633233 40 1 0 1.514147 5.970223 7.116856 41 1 0 1.950549 8.702245 2.383727 42 1 0 0.410810 10.864900 -0.976226 43 1 0 -1.613770 11.500657 0.395385 44 1 0 -0.927033 11.085996 4.822164 45 1 0 -0.255514 10.105002 6.135549 46 1 0 -0.463090 6.501147 3.615202 47 1 0 -2.236960 6.492882 3.627538 48 1 0 -1.365401 7.413972 2.394269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899472 0.000000 3 F 8.713605 5.416527 0.000000 4 O 4.654704 4.233199 4.794097 0.000000 5 N 5.467889 3.896621 5.602306 2.835664 0.000000 6 N 5.939157 5.197359 6.235488 3.090266 1.352083 7 N 7.652357 5.369515 5.654387 4.471385 2.188373 8 N 2.551949 5.244839 7.429331 2.781493 4.359900 9 N 9.344283 12.671155 13.203798 9.034392 10.132256 10 C 7.221561 5.873500 6.213318 4.053233 2.082780 11 C 6.631143 4.062287 5.230786 3.784508 1.345262 12 C 4.113016 3.000526 5.820964 2.421958 1.446785 13 C 4.043277 2.871882 4.880484 1.404761 2.497626 14 C 2.845554 2.993558 5.875402 2.437132 3.847206 15 C 3.701041 3.809007 5.598523 2.951140 5.053175 16 C 1.736461 4.212543 7.169027 2.944757 4.265465 17 C 1.719307 6.319683 9.538997 5.000778 5.934744 18 C 2.540920 6.332556 8.803495 4.101731 5.336170 19 C 8.190355 11.559242 12.303630 8.004641 9.137991 20 C 3.985975 7.618149 9.510926 4.778773 6.034823 21 C 4.702203 8.696613 10.859225 6.094611 7.018878 22 C 6.074533 9.922064 11.661823 6.980699 7.922672 23 C 6.760630 10.195655 11.255065 6.786881 7.968715 24 C 6.291517 9.297451 9.960112 5.634733 7.115144 25 C 4.977201 7.980192 9.016781 4.499733 6.099189 26 C 5.267940 2.371680 3.619382 2.356410 3.024441 27 C 6.426028 3.620225 2.345496 2.648611 3.662177 28 C 7.587565 4.072775 1.343752 4.031738 4.679504 29 C 7.827521 3.614610 2.347866 4.942291 5.156511 30 C 6.911899 2.344335 3.604136 4.792372 4.722961 31 C 5.598458 1.358281 4.058435 3.679498 3.693689 32 H 8.000198 6.947638 6.875928 4.781857 3.124625 33 H 6.829149 3.470491 4.994932 4.266458 2.134891 34 H 4.147301 4.777404 5.742323 0.975441 3.190735 35 H 2.841704 2.273387 6.215961 3.353378 4.124506 36 H 2.455476 7.231255 10.617308 6.063858 6.862452 37 H 4.426260 8.698203 11.378009 6.592112 7.267775 38 H 6.772870 10.779736 12.706823 8.000258 8.768087 39 H 7.115333 9.743243 9.808134 5.821848 7.442799 40 H 4.916992 7.368016 8.012878 3.652710 5.606538 41 H 6.571780 4.508079 2.586761 2.253559 3.769759 42 H 8.859377 4.504280 2.586699 5.984701 6.124213 43 H 7.344233 2.553604 4.504874 5.758831 5.451864 44 H 4.190840 2.293683 6.124096 3.357458 2.075356 45 H 3.522799 3.816679 6.768343 2.733558 2.039468 46 H 4.200951 4.644631 5.472872 2.608155 5.164893 47 H 3.440346 4.394936 6.573464 3.932104 5.958776 48 H 4.593556 3.480505 4.883685 3.354889 5.267916 6 7 8 9 10 6 N 0.000000 7 N 2.257454 0.000000 8 N 4.412295 6.403451 0.000000 9 N 9.126373 11.193101 7.630181 0.000000 10 C 1.317289 1.358414 5.700512 9.874920 0.000000 11 C 2.201612 1.317290 5.650677 11.290167 2.085774 12 C 2.433851 3.601437 3.366813 10.031059 3.471701 13 C 3.305766 4.410801 2.973963 10.015652 4.294767 14 C 4.606133 5.896699 2.478212 10.049574 5.724350 15 C 5.736285 6.928482 3.180058 10.371061 6.777721 16 C 4.699985 6.425007 1.299646 8.886742 5.969882 17 C 6.021929 8.041781 2.302638 7.750495 7.334721 18 C 5.220220 7.349185 1.381457 6.858726 6.519161 19 C 8.196890 10.324516 6.490032 1.156958 9.031743 20 C 5.593570 7.829608 2.467032 5.385107 6.804470 21 C 6.492389 8.744022 3.729495 4.825938 7.658271 22 C 7.210912 9.455106 4.874362 3.504753 8.264578 23 C 7.140030 9.337684 5.087525 2.591571 8.097644 24 C 6.328676 8.482632 4.253415 3.507701 7.288913 25 C 5.503523 7.689655 2.874898 4.829237 6.601498 26 C 4.051212 4.386693 4.434692 11.359083 4.682541 27 C 4.431026 4.484778 5.200167 11.544795 4.809116 28 C 5.519894 5.072185 6.546202 12.862749 5.667476 29 C 6.210185 5.546072 7.213126 13.940855 6.346978 30 C 5.946210 5.463074 6.687044 13.797272 6.251331 31 C 4.933820 4.903732 5.360349 12.570392 5.468285 32 H 2.097527 2.150118 6.315127 9.561055 1.080777 33 H 3.230458 2.143914 6.153926 12.242476 3.145047 34 H 3.194801 4.962933 1.954718 8.166263 4.320294 35 H 5.088840 6.145323 3.317589 10.941007 6.150012 36 H 6.893302 8.935832 3.344506 7.699960 8.190706 37 H 6.856983 9.067071 4.065174 5.629641 8.049739 38 H 8.036650 10.261621 5.831447 3.483900 9.057862 39 H 6.592490 8.627888 4.893900 3.489476 7.429961 40 H 5.102942 7.180447 2.528706 5.643228 6.178310 41 H 4.217441 4.530793 4.953244 10.749739 4.599499 42 H 7.157865 6.273152 8.286034 14.944511 7.174175 43 H 6.738508 6.140252 7.440205 14.700280 7.020615 44 H 3.260411 3.963697 4.084789 10.963631 4.120310 45 H 2.510011 4.179060 2.754846 9.207638 3.738254 46 H 5.624977 6.938600 3.005886 9.654372 6.645542 47 H 6.630008 7.919666 3.470001 10.540146 7.734979 48 H 6.095429 6.952999 4.187807 11.337917 6.997351 11 12 13 14 15 11 C 0.000000 12 C 2.528493 0.000000 13 C 3.381733 1.552052 0.000000 14 C 4.800958 2.546340 1.563532 0.000000 15 C 5.892459 3.919353 2.561266 1.535095 0.000000 16 C 5.456878 2.975927 2.527212 1.506713 2.481734 17 C 7.230737 4.806157 4.827290 3.916622 4.667231 18 C 6.670880 4.391141 4.280457 3.673793 4.351363 19 C 10.335191 8.959340 8.936717 8.923657 9.274718 20 C 7.370222 5.364892 5.292705 4.938449 5.487999 21 C 8.349031 6.398199 6.529482 6.144741 6.774696 22 C 9.219246 7.474514 7.595255 7.342020 7.890631 23 C 9.218066 7.666700 7.632275 7.541459 7.939823 24 C 8.339419 6.829006 6.607375 6.601019 6.881029 25 C 7.372735 5.635592 5.354653 5.240972 5.571024 26 C 3.312873 2.514878 1.525492 2.537062 3.000052 27 C 3.715189 3.580443 2.535321 3.621567 3.665314 28 C 4.381740 4.716009 3.805743 4.765001 4.657318 29 C 4.703390 5.073061 4.347209 5.118505 5.098258 30 C 4.386602 4.384830 3.844053 4.417016 4.641269 31 C 3.696659 3.103869 2.557479 3.121942 3.619813 32 H 3.128834 4.457708 5.221533 6.625812 7.626482 33 H 1.080464 2.865942 3.582376 4.881256 5.917386 34 H 4.338523 2.647827 1.931165 2.503684 3.101959 35 H 4.929475 2.743533 2.164411 1.092112 2.154480 36 H 8.154829 5.767164 5.886646 4.952523 5.664094 37 H 8.592108 6.547203 6.815673 6.306677 7.048587 38 H 10.053130 8.332971 8.554680 8.271960 8.869118 39 H 8.586671 7.286946 6.950482 7.077768 7.223499 40 H 6.828098 5.151957 4.641453 4.617648 4.798406 41 H 3.988130 3.823338 2.730337 3.865455 3.818311 42 H 5.534031 6.119801 5.429969 6.168882 6.062062 43 H 5.039569 5.061298 4.689294 5.087875 5.352392 44 H 2.734848 1.090099 2.183900 2.822750 4.232988 45 H 3.301381 1.089506 2.177261 2.731597 4.177293 46 H 6.054348 4.216242 2.777810 2.167407 1.091070 47 H 6.849362 4.713998 3.512332 2.172986 1.092067 48 H 5.884724 4.246326 2.832977 2.176004 1.091266 16 17 18 19 20 16 C 0.000000 17 C 2.432306 0.000000 18 C 2.228292 1.363562 0.000000 19 C 7.738891 6.607440 5.701785 0.000000 20 C 3.597804 2.533530 1.473734 4.228156 0.000000 21 C 4.718247 3.028611 2.501372 3.717472 1.398624 22 C 5.973347 4.403396 3.772149 2.452475 2.418844 23 C 6.320673 5.197940 4.267187 1.434615 2.793543 24 C 5.540457 4.932954 3.762697 2.453578 2.418273 25 C 4.158758 3.753335 2.486603 3.719400 1.397763 26 C 3.869842 6.254782 5.767834 10.307976 6.777286 27 C 4.879963 7.248822 6.572968 10.557728 7.394004 28 C 6.129674 8.535373 7.921461 11.895430 8.771630 29 C 6.575776 8.987938 8.559699 12.934287 9.560237 30 C 5.868156 8.213150 7.964373 12.740734 9.099135 31 C 4.528633 6.855207 6.612164 11.493981 7.768886 32 H 6.749732 7.925325 7.022391 8.811627 7.094399 33 H 5.745145 7.656663 7.228561 11.258502 8.076167 34 H 2.468811 4.219876 3.205590 7.110548 3.805496 35 H 2.119900 4.263791 4.331047 9.801661 5.703164 36 H 3.490584 1.079163 2.204028 6.596871 2.931536 37 H 4.821344 2.743638 2.723846 4.582685 2.157451 38 H 6.860566 5.068815 4.645525 2.670846 3.401864 39 H 6.182522 5.870312 4.631761 2.672962 3.401094 40 H 3.779446 4.020110 2.684725 4.592761 2.146766 41 H 4.903508 7.154892 6.304920 9.805598 6.939863 42 H 7.639350 10.053439 9.635558 13.953353 10.630481 43 H 6.507023 8.765178 8.657367 13.625718 9.866994 44 H 3.398108 5.168986 5.020414 9.876378 6.133968 45 H 2.560454 3.945850 3.543642 8.122112 4.481952 46 H 2.769917 4.798434 4.201888 8.595075 5.103392 47 H 2.685711 4.466215 4.388926 9.435333 5.581012 48 H 3.436670 5.699844 5.407993 10.257052 6.537243 21 22 23 24 25 21 C 0.000000 22 C 1.383551 0.000000 23 C 2.406071 1.397825 0.000000 24 C 2.782216 2.419624 1.396957 0.000000 25 C 2.408787 2.783379 2.406824 1.384562 0.000000 26 C 8.040667 9.082472 9.042329 7.942077 6.732794 27 C 8.717254 9.627531 9.389841 8.176783 7.091125 28 C 10.097449 11.009565 10.750204 9.516594 8.453309 29 C 10.848173 11.859318 11.726650 10.548648 9.404863 30 C 10.320642 11.430273 11.459264 10.376007 9.145164 31 C 8.965885 10.097818 10.185355 9.152724 7.891754 32 H 7.854574 8.291525 8.021356 7.269808 6.775663 33 H 9.084064 10.038226 10.091832 9.194100 8.147792 34 H 5.126350 6.013969 5.856665 4.743224 3.560484 35 H 6.797635 8.066504 8.396290 7.543782 6.170836 36 H 2.929276 4.245967 5.259996 5.268750 4.273140 37 H 1.084102 2.132285 3.383992 3.866084 3.395526 38 H 2.145856 1.083735 2.153245 3.400713 3.867082 39 H 3.866004 3.400911 2.152486 1.083798 2.146324 40 H 3.389102 3.866198 3.389397 2.141710 1.082837 41 H 8.282014 9.078028 8.708686 7.442998 6.458230 42 H 11.925219 12.925800 12.765077 11.566820 10.444218 43 H 11.040808 12.202580 12.315551 11.279280 10.015977 44 H 7.088669 8.242334 8.555196 7.784730 6.554546 45 H 5.412906 6.510461 6.810445 6.097531 4.912321 46 H 6.457252 7.444795 7.323508 6.168035 4.937718 47 H 6.777000 7.932736 8.085774 7.121410 5.809303 48 H 7.837590 8.941576 8.944075 7.835684 6.553099 26 27 28 29 30 26 C 0.000000 27 C 1.392349 0.000000 28 C 2.402675 1.383946 0.000000 29 C 2.821825 2.426669 1.383213 0.000000 30 C 2.441288 2.784571 2.378599 1.389066 0.000000 31 C 1.392587 2.374988 2.714707 2.388968 1.381985 32 H 5.656550 5.650672 6.485317 7.253083 7.258630 33 H 3.142364 3.628306 4.034824 4.052756 3.612963 34 H 3.201391 3.615366 4.998363 5.879880 5.637532 35 H 2.759063 4.034199 4.986025 5.041221 4.089286 36 H 7.308714 8.324075 9.605189 10.027185 9.208209 37 H 8.336486 9.153127 10.518541 11.154914 10.503361 38 H 10.057636 10.648152 12.031770 12.851362 12.375918 39 H 8.168900 8.220354 9.508541 10.633584 10.601915 40 H 5.918677 6.160977 7.501480 8.503008 8.335658 41 H 2.144742 1.081304 2.144889 3.400477 3.865767 42 H 3.904646 3.400295 2.142724 1.083112 2.163880 43 H 3.406581 3.867346 3.376975 2.164290 1.083409 44 H 2.728300 3.972229 4.902551 4.956172 4.024128 45 H 3.460287 4.489991 5.708691 6.125664 5.417886 46 H 3.318940 3.650123 4.732561 5.439392 5.223015 47 H 4.010656 4.727062 5.639573 5.964458 5.413629 48 H 2.673906 3.195915 3.932190 4.244330 3.860328 31 32 33 34 35 31 C 0.000000 32 H 6.509297 0.000000 33 H 3.124053 4.158902 0.000000 34 H 4.436705 4.949761 4.921918 0.000000 35 H 2.822892 7.125411 4.808979 3.502458 0.000000 36 H 7.853271 8.730531 8.587473 5.259305 5.208218 37 H 9.127370 8.312548 9.263479 5.653543 6.806274 38 H 11.028376 9.040982 10.876742 7.035732 8.933807 39 H 9.453583 7.322719 9.464331 5.026066 8.083286 40 H 7.140213 6.422557 7.562117 2.777340 5.630893 41 H 3.363061 5.299541 4.172704 3.176969 4.518554 42 H 3.383895 8.038048 4.817166 6.932137 6.048023 43 H 2.131862 8.048013 4.132993 6.555856 4.557096 44 H 2.787728 5.156011 2.701649 3.637448 2.575810 45 H 4.093608 4.586384 3.795207 2.552136 3.022674 46 H 4.244683 7.387867 6.230762 2.675054 3.059567 47 H 4.435071 8.578472 6.847065 3.910090 2.518908 48 H 3.076959 7.891384 5.746498 3.774059 2.474217 36 37 38 39 40 36 H 0.000000 37 H 2.318000 0.000000 38 H 4.710084 2.458095 0.000000 39 H 6.280446 4.949834 4.294466 0.000000 40 H 4.741372 4.290188 4.949910 2.472436 0.000000 41 H 8.230829 8.829278 10.120875 7.383887 5.482417 42 H 11.088603 12.237304 13.922937 11.611101 9.522247 43 H 9.710837 11.139320 13.116174 11.558388 9.249202 44 H 6.064816 7.097055 9.047201 8.299774 6.115236 45 H 4.854389 5.510988 7.326608 6.669616 4.603376 46 H 5.806749 6.889544 8.470147 6.393825 4.056221 47 H 5.353840 6.961204 8.862910 7.539575 5.149691 48 H 6.693192 8.111976 9.929931 8.103224 5.716558 41 42 43 44 45 41 H 0.000000 42 H 4.282191 0.000000 43 H 4.948634 2.526743 0.000000 44 H 4.461919 5.954833 4.498880 0.000000 45 H 4.572812 7.183229 6.061534 1.771516 0.000000 46 H 3.490990 6.394314 6.056928 4.763700 4.402613 47 H 4.895261 6.878944 5.992744 4.923386 4.823241 48 H 3.557427 5.140435 4.556118 4.423867 4.740323 46 47 48 46 H 0.000000 47 H 1.773932 0.000000 48 H 1.771466 1.768890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307316 0.0724179 0.0654079 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4876229421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000329 0.000285 -0.000281 Rot= 1.000000 -0.000009 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826175 A.U. after 7 cycles NFock= 7 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 -0.000009227 0.000014870 0.000004256 2 9 0.000007268 -0.000008187 -0.000004552 3 9 0.000015490 -0.000004181 -0.000006903 4 8 0.000013294 -0.000008674 -0.000006896 5 7 0.000006850 0.000035345 -0.000015542 6 7 0.000004837 -0.000008328 0.000014790 7 7 0.000009319 0.000020165 -0.000015159 8 7 -0.000002747 -0.000000518 0.000008488 9 7 0.000028640 0.000017005 0.000007699 10 6 -0.000024159 -0.000020684 0.000006637 11 6 0.000010109 -0.000007810 0.000000215 12 6 -0.000011575 -0.000025976 0.000006611 13 6 0.000003787 0.000029149 -0.000017013 14 6 -0.000038160 -0.000019625 -0.000013205 15 6 0.000019259 0.000004552 0.000000460 16 6 0.000011804 -0.000000581 -0.000005343 17 6 -0.000000325 -0.000004905 -0.000019003 18 6 0.000005892 0.000002545 0.000003298 19 6 -0.000047711 -0.000038186 -0.000005106 20 6 0.000000512 -0.000000481 0.000003724 21 6 -0.000007294 0.000001835 -0.000011507 22 6 0.000017415 -0.000007797 0.000015586 23 6 0.000006972 0.000023644 -0.000004944 24 6 0.000015478 -0.000006091 0.000005713 25 6 -0.000007948 0.000002326 -0.000001201 26 6 -0.000013200 0.000001590 0.000012352 27 6 -0.000001738 0.000007880 -0.000005718 28 6 -0.000005564 0.000002105 0.000019879 29 6 -0.000010450 -0.000000819 0.000001978 30 6 0.000002767 0.000002762 -0.000010709 31 6 -0.000000080 -0.000000276 0.000023524 32 1 -0.000001503 0.000001081 -0.000001155 33 1 -0.000005437 0.000000276 0.000006455 34 1 0.000008650 -0.000003551 0.000011890 35 1 -0.000001958 -0.000006314 0.000003634 36 1 0.000001180 -0.000001452 -0.000002964 37 1 0.000001645 -0.000004049 -0.000001979 38 1 0.000000273 0.000000275 -0.000004735 39 1 -0.000004510 0.000002584 0.000001571 40 1 -0.000003468 0.000000666 0.000001099 41 1 0.000004870 -0.000004106 -0.000002908 42 1 0.000000098 0.000001773 -0.000001337 43 1 0.000003536 0.000000012 -0.000000972 44 1 0.000006236 0.000001256 0.000000440 45 1 0.000002369 0.000006200 -0.000002413 46 1 -0.000006171 -0.000003931 -0.000004154 47 1 -0.000004199 0.000001490 -0.000000565 48 1 -0.000001127 0.000005136 0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047711 RMS 0.000011528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051149 RMS 0.000006760 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= -9.17D-08 DEPred=-1.69D-07 R= 5.42D-01 Trust test= 5.42D-01 RLast= 3.94D-03 DXMaxT set to 1.27D-01 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00299 0.00315 0.00778 0.00979 Eigenvalues --- 0.01093 0.01113 0.01290 0.01578 0.01620 Eigenvalues --- 0.01807 0.01818 0.01968 0.02112 0.02125 Eigenvalues --- 0.02140 0.02180 0.02183 0.02212 0.02213 Eigenvalues --- 0.02224 0.02226 0.02238 0.02243 0.02248 Eigenvalues --- 0.02263 0.02273 0.02280 0.02293 0.02302 Eigenvalues --- 0.02327 0.02388 0.02484 0.02533 0.02569 Eigenvalues --- 0.03151 0.04397 0.04558 0.04818 0.05147 Eigenvalues --- 0.05437 0.05562 0.05620 0.05851 0.06120 Eigenvalues --- 0.07011 0.07964 0.08146 0.09631 0.12770 Eigenvalues --- 0.15593 0.15916 0.15987 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16022 0.16098 0.16328 0.17366 Eigenvalues --- 0.18788 0.19170 0.20830 0.22036 0.22123 Eigenvalues --- 0.22358 0.22938 0.23240 0.23560 0.23693 Eigenvalues --- 0.23842 0.24311 0.24671 0.24803 0.24993 Eigenvalues --- 0.24998 0.25013 0.25161 0.25408 0.25850 Eigenvalues --- 0.26165 0.27841 0.28975 0.29525 0.30351 Eigenvalues --- 0.30707 0.32751 0.33150 0.34571 0.34660 Eigenvalues --- 0.34700 0.34742 0.34947 0.35045 0.35399 Eigenvalues --- 0.35477 0.35533 0.35574 0.35595 0.35615 Eigenvalues --- 0.35657 0.35836 0.35929 0.36087 0.36243 Eigenvalues --- 0.38771 0.39329 0.40341 0.42190 0.42786 Eigenvalues --- 0.43394 0.43526 0.44914 0.46085 0.46616 Eigenvalues --- 0.46976 0.47080 0.47216 0.47368 0.47654 Eigenvalues --- 0.48230 0.48571 0.49049 0.50670 0.52185 Eigenvalues --- 0.52467 0.53158 0.54102 0.56058 0.60006 Eigenvalues --- 0.64243 0.65159 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.11964343D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86473 0.28394 -0.05588 -0.08611 -0.01610 RFO-DIIS coefs: -0.00857 0.00698 0.00461 0.00417 0.00223 Iteration 1 RMS(Cart)= 0.00030208 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28144 0.00000 0.00000 0.00001 0.00001 3.28144 R2 3.24902 -0.00000 -0.00000 -0.00001 -0.00001 3.24901 R3 2.56678 -0.00001 0.00001 -0.00002 -0.00001 2.56677 R4 2.53932 0.00002 -0.00002 0.00003 0.00001 2.53934 R5 2.65461 0.00003 -0.00003 0.00007 0.00004 2.65465 R6 1.84332 0.00001 -0.00002 0.00002 0.00000 1.84332 R7 2.55507 -0.00000 0.00001 -0.00002 -0.00001 2.55506 R8 2.54218 -0.00000 0.00000 0.00001 0.00001 2.54218 R9 2.73403 0.00001 -0.00000 0.00003 0.00003 2.73405 R10 2.48932 -0.00001 0.00000 -0.00002 -0.00001 2.48930 R11 2.56703 0.00002 -0.00000 0.00003 0.00003 2.56706 R12 2.48932 -0.00000 0.00001 -0.00002 -0.00000 2.48931 R13 2.45598 0.00001 0.00000 0.00001 0.00001 2.45599 R14 2.61058 -0.00000 0.00001 -0.00001 -0.00000 2.61057 R15 2.18633 0.00002 -0.00000 0.00001 0.00001 2.18635 R16 2.04237 -0.00000 0.00001 -0.00001 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R18 2.93295 -0.00000 0.00002 -0.00002 0.00000 2.93296 R19 2.05999 -0.00000 -0.00001 -0.00001 -0.00001 2.05997 R20 2.05887 -0.00000 -0.00000 -0.00001 -0.00001 2.05885 R21 2.95465 0.00002 0.00001 0.00007 0.00008 2.95473 R22 2.88276 -0.00002 0.00003 -0.00006 -0.00003 2.88273 R23 2.90091 -0.00001 0.00000 -0.00002 -0.00002 2.90089 R24 2.84728 -0.00000 0.00002 -0.00004 -0.00002 2.84725 R25 2.06379 -0.00000 -0.00000 -0.00001 -0.00001 2.06378 R26 2.06182 -0.00000 -0.00000 -0.00001 -0.00001 2.06182 R27 2.06371 0.00000 -0.00001 0.00001 -0.00000 2.06371 R28 2.06219 -0.00000 0.00001 -0.00001 -0.00001 2.06219 R29 2.57676 0.00000 -0.00000 0.00001 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00001 -0.00000 2.03932 R31 2.78495 0.00001 -0.00001 0.00003 0.00002 2.78498 R32 2.71103 -0.00000 -0.00001 -0.00001 -0.00002 2.71101 R33 2.64302 -0.00000 0.00001 -0.00000 0.00001 2.64302 R34 2.64139 -0.00000 0.00001 -0.00000 0.00001 2.64140 R35 2.61453 0.00001 -0.00001 0.00003 0.00001 2.61454 R36 2.04865 -0.00000 0.00000 -0.00001 -0.00001 2.04865 R37 2.64151 -0.00001 0.00002 -0.00001 0.00000 2.64151 R38 2.04796 -0.00000 0.00000 -0.00001 -0.00001 2.04795 R39 2.63987 -0.00000 0.00001 -0.00000 0.00001 2.63987 R40 2.61644 0.00001 -0.00001 0.00002 0.00001 2.61645 R41 2.04808 -0.00001 0.00001 -0.00001 -0.00001 2.04807 R42 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04626 R43 2.63116 0.00000 0.00000 0.00000 0.00001 2.63117 R44 2.63161 -0.00001 0.00001 -0.00003 -0.00002 2.63158 R45 2.61528 -0.00001 0.00001 -0.00002 -0.00001 2.61527 R46 2.04337 0.00000 -0.00000 0.00001 0.00001 2.04338 R47 2.61389 0.00001 0.00000 0.00001 0.00001 2.61391 R48 2.62495 -0.00000 -0.00000 -0.00001 -0.00001 2.62494 R49 2.04678 0.00000 0.00000 0.00001 0.00001 2.04679 R50 2.61157 0.00001 -0.00000 0.00002 0.00001 2.61159 R51 2.04735 -0.00000 0.00000 -0.00001 -0.00001 2.04734 A1 1.56155 -0.00001 0.00003 -0.00005 -0.00003 1.56153 A2 1.86876 0.00002 -0.00005 0.00014 0.00009 1.86885 A3 1.90965 0.00001 -0.00004 0.00007 0.00003 1.90968 A4 2.10807 -0.00002 0.00004 -0.00010 -0.00007 2.10800 A5 2.26499 0.00001 0.00000 0.00004 0.00004 2.26503 A6 1.79000 -0.00001 0.00007 -0.00011 -0.00004 1.78996 A7 1.78762 -0.00001 0.00006 -0.00010 -0.00004 1.78758 A8 1.96158 0.00000 -0.00000 -0.00001 -0.00002 1.96156 A9 2.00808 0.00002 -0.00008 0.00013 0.00005 2.00812 A10 2.12409 -0.00001 0.00004 -0.00006 -0.00002 2.12407 A11 2.15099 -0.00001 0.00004 -0.00007 -0.00003 2.15097 A12 1.92943 0.00000 -0.00001 0.00001 0.00000 1.92943 A13 2.14567 -0.00001 -0.00001 -0.00003 -0.00004 2.14563 A14 2.20806 0.00000 0.00002 0.00001 0.00003 2.20810 A15 1.96771 -0.00000 -0.00002 -0.00000 -0.00002 1.96768 A16 1.90196 -0.00000 0.00002 -0.00004 -0.00002 1.90194 A17 1.85344 -0.00000 0.00003 -0.00001 0.00002 1.85346 A18 1.92456 0.00000 -0.00001 0.00001 0.00000 1.92456 A19 1.91605 0.00001 0.00001 0.00003 0.00003 1.91609 A20 1.89778 -0.00000 -0.00002 0.00001 -0.00001 1.89777 A21 1.91798 -0.00000 0.00001 -0.00000 0.00001 1.91799 A22 1.92452 0.00000 -0.00003 0.00005 0.00003 1.92455 A23 1.86729 -0.00000 -0.00001 0.00004 0.00003 1.86732 A24 1.91338 0.00000 0.00002 -0.00001 0.00001 1.91339 A25 1.91292 -0.00000 0.00000 -0.00007 -0.00007 1.91285 A26 1.92732 -0.00000 -0.00000 -0.00001 -0.00002 1.92730 A27 1.94595 -0.00000 -0.00003 0.00002 -0.00001 1.94594 A28 1.93357 -0.00000 0.00002 -0.00009 -0.00007 1.93349 A29 1.88250 0.00000 -0.00001 0.00006 0.00006 1.88256 A30 1.90842 0.00001 0.00002 0.00006 0.00008 1.90850 A31 1.90270 -0.00000 -0.00001 -0.00001 -0.00002 1.90268 A32 1.88947 -0.00000 0.00000 -0.00004 -0.00004 1.88943 A33 1.92145 0.00001 -0.00002 0.00011 0.00008 1.92154 A34 1.92813 -0.00000 0.00000 -0.00004 -0.00004 1.92809 A35 1.93314 -0.00001 0.00002 -0.00007 -0.00006 1.93309 A36 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89421 0.00000 -0.00000 0.00002 0.00002 1.89424 A38 1.88891 0.00000 0.00000 -0.00002 -0.00001 1.88890 A39 1.98295 0.00000 -0.00002 0.00004 0.00002 1.98298 A40 2.13807 -0.00002 0.00003 -0.00006 -0.00003 2.13804 A41 2.16182 0.00001 -0.00001 0.00001 0.00000 2.16183 A42 1.92834 0.00001 -0.00003 0.00006 0.00003 1.92837 A43 2.11107 -0.00001 0.00002 -0.00003 -0.00002 2.11106 A44 2.24352 -0.00001 0.00002 -0.00003 -0.00002 2.24350 A45 1.99028 -0.00001 0.00002 -0.00004 -0.00001 1.99027 A46 2.08592 0.00001 -0.00002 0.00003 0.00001 2.08593 A47 2.20690 0.00000 -0.00001 0.00001 0.00000 2.20690 A48 2.11344 0.00000 -0.00000 0.00001 0.00001 2.11345 A49 2.09373 -0.00000 -0.00001 0.00001 -0.00000 2.09373 A50 2.07601 -0.00000 0.00001 -0.00002 -0.00000 2.07600 A51 2.10799 0.00000 -0.00001 0.00001 0.00000 2.10799 A52 2.09703 -0.00000 0.00001 -0.00001 0.00000 2.09704 A53 2.07801 -0.00000 -0.00000 -0.00000 -0.00001 2.07801 A54 2.09054 -0.00000 -0.00000 -0.00001 -0.00001 2.09053 A55 2.10080 0.00000 -0.00000 -0.00000 -0.00001 2.10080 A56 2.09180 0.00000 0.00001 0.00001 0.00002 2.09182 A57 2.09361 -0.00000 -0.00001 -0.00001 -0.00002 2.09359 A58 2.09622 0.00000 -0.00000 -0.00001 -0.00001 2.09621 A59 2.09335 0.00000 0.00001 0.00001 0.00002 2.09338 A60 2.09145 -0.00000 -0.00001 -0.00002 -0.00002 2.09143 A61 2.09175 0.00000 0.00001 0.00001 0.00002 2.09177 A62 2.09998 0.00000 -0.00000 0.00000 0.00000 2.09998 A63 2.10697 0.00000 -0.00001 0.00002 0.00001 2.10698 A64 2.08252 -0.00001 0.00001 -0.00003 -0.00002 2.08251 A65 2.09367 0.00000 -0.00000 0.00001 0.00001 2.09368 A66 2.10477 0.00000 0.00001 0.00002 0.00003 2.10480 A67 2.13564 -0.00000 0.00000 -0.00003 -0.00003 2.13561 A68 2.04264 0.00000 -0.00001 0.00001 0.00000 2.04264 A69 2.09199 0.00000 0.00001 -0.00000 0.00001 2.09200 A70 2.08923 0.00000 -0.00001 0.00003 0.00002 2.08925 A71 2.10196 -0.00001 0.00001 -0.00003 -0.00002 2.10194 A72 2.06995 -0.00000 0.00001 -0.00001 -0.00000 2.06994 A73 2.07427 0.00000 0.00000 0.00001 0.00002 2.07428 A74 2.13897 -0.00000 -0.00001 -0.00001 -0.00001 2.13896 A75 2.06270 0.00000 0.00001 0.00000 0.00001 2.06271 A76 2.09697 0.00000 -0.00001 0.00000 -0.00000 2.09697 A77 2.12351 -0.00000 0.00000 -0.00001 -0.00001 2.12351 A78 2.07886 -0.00000 -0.00000 -0.00001 -0.00001 2.07885 A79 2.12379 -0.00000 0.00000 -0.00001 -0.00001 2.12378 A80 2.08054 0.00000 -0.00000 0.00002 0.00002 2.08056 A81 2.07893 -0.00000 0.00000 -0.00002 -0.00002 2.07891 A82 2.05304 0.00001 -0.00001 0.00002 0.00002 2.05305 A83 2.15121 -0.00000 0.00001 -0.00000 0.00000 2.15121 A84 3.14001 0.00002 0.00032 0.00003 0.00035 3.14035 A85 3.14426 -0.00005 -0.00018 -0.00112 -0.00130 3.14295 D1 -0.00034 -0.00001 -0.00015 0.00023 0.00008 -0.00025 D2 3.11408 -0.00000 -0.00003 0.00010 0.00008 3.11416 D3 0.00698 0.00001 0.00016 -0.00025 -0.00009 0.00689 D4 -3.11262 0.00000 0.00008 -0.00012 -0.00004 -3.11266 D5 1.22857 0.00000 0.00007 -0.00010 -0.00003 1.22854 D6 -0.88256 -0.00001 0.00005 -0.00012 -0.00007 -0.88263 D7 -2.97907 -0.00000 0.00008 -0.00016 -0.00008 -2.97916 D8 0.00209 -0.00000 -0.00002 0.00001 -0.00002 0.00207 D9 3.11369 -0.00000 0.00004 -0.00007 -0.00004 3.11365 D10 -0.00332 0.00000 0.00003 -0.00002 0.00001 -0.00331 D11 -3.13803 0.00000 -0.00002 0.00009 0.00007 -3.13796 D12 -3.11138 0.00000 -0.00004 0.00008 0.00003 -3.11134 D13 0.03709 0.00000 -0.00009 0.00018 0.00009 0.03719 D14 -1.57956 -0.00000 0.00000 0.00008 0.00009 -1.57947 D15 2.56081 0.00000 0.00001 0.00010 0.00012 2.56092 D16 0.51929 0.00000 0.00002 0.00011 0.00013 0.51942 D17 1.52522 -0.00000 0.00008 -0.00002 0.00006 1.52528 D18 -0.61760 -0.00000 0.00009 0.00000 0.00009 -0.61751 D19 -2.65911 0.00000 0.00009 0.00001 0.00010 -2.65901 D20 -0.00027 0.00000 0.00001 0.00001 0.00002 -0.00025 D21 3.13424 0.00000 -0.00000 0.00002 0.00002 3.13426 D22 -0.00164 -0.00000 -0.00000 -0.00002 -0.00002 -0.00165 D23 -3.13603 -0.00000 0.00001 -0.00003 -0.00001 -3.13604 D24 0.00290 0.00000 -0.00001 0.00002 0.00001 0.00291 D25 3.13731 -0.00000 0.00004 -0.00009 -0.00006 3.13725 D26 -0.00641 0.00000 0.00010 -0.00015 -0.00005 -0.00646 D27 -3.12040 0.00000 -0.00003 -0.00001 -0.00004 -3.12044 D28 0.01212 0.00000 0.00003 -0.00006 -0.00002 0.01210 D29 3.14008 -0.00000 -0.00004 0.00008 0.00004 3.14012 D30 0.90088 -0.00000 0.00026 -0.00007 0.00020 0.90108 D31 3.01870 0.00001 0.00025 -0.00001 0.00025 3.01895 D32 -1.14642 0.00000 0.00027 -0.00007 0.00019 -1.14622 D33 3.03101 -0.00001 0.00027 -0.00011 0.00016 3.03117 D34 -1.13436 0.00000 0.00026 -0.00006 0.00020 -1.13415 D35 0.98371 -0.00000 0.00027 -0.00012 0.00015 0.98386 D36 -1.16161 -0.00000 0.00024 -0.00008 0.00016 -1.16144 D37 0.95621 0.00001 0.00023 -0.00002 0.00021 0.95643 D38 3.07428 0.00000 0.00024 -0.00008 0.00016 3.07444 D39 -1.04382 -0.00000 0.00003 -0.00000 0.00003 -1.04378 D40 1.08589 0.00001 0.00006 0.00002 0.00008 1.08597 D41 -3.13224 0.00000 0.00007 -0.00004 0.00003 -3.13221 D42 3.12549 -0.00001 0.00002 -0.00003 -0.00001 3.12549 D43 -1.02798 0.00000 0.00004 -0.00000 0.00004 -1.02794 D44 1.03707 -0.00000 0.00005 -0.00007 -0.00001 1.03706 D45 1.01612 -0.00000 0.00000 0.00008 0.00008 1.01620 D46 -3.13735 0.00001 0.00003 0.00010 0.00013 -3.13723 D47 -1.07230 0.00000 0.00004 0.00004 0.00007 -1.07223 D48 -0.01581 -0.00000 -0.00015 -0.00003 -0.00018 -0.01598 D49 -3.13919 0.00000 -0.00024 0.00009 -0.00015 -3.13934 D50 2.06301 -0.00000 -0.00014 -0.00004 -0.00018 2.06283 D51 -1.06037 -0.00000 -0.00023 0.00007 -0.00015 -1.06053 D52 -2.11053 -0.00000 -0.00011 -0.00011 -0.00022 -2.11074 D53 1.04928 -0.00000 -0.00020 0.00001 -0.00019 1.04908 D54 0.99857 0.00000 0.00003 0.00020 0.00022 0.99879 D55 3.09395 0.00000 0.00001 0.00024 0.00026 3.09420 D56 -1.09647 -0.00000 0.00003 0.00014 0.00018 -1.09630 D57 -1.14560 0.00000 0.00001 0.00026 0.00026 -1.14533 D58 0.94978 0.00000 -0.00001 0.00030 0.00030 0.95008 D59 3.04255 -0.00000 0.00001 0.00021 0.00022 3.04277 D60 3.07499 0.00000 -0.00001 0.00028 0.00028 3.07527 D61 -1.11281 0.00000 -0.00002 0.00033 0.00031 -1.11251 D62 0.97995 -0.00000 -0.00000 0.00023 0.00023 0.98018 D63 2.38008 -0.00000 -0.00028 0.00003 -0.00025 2.37983 D64 -0.79150 -0.00000 -0.00014 -0.00011 -0.00025 -0.79175 D65 -1.75158 -0.00000 -0.00029 0.00003 -0.00025 -1.75184 D66 1.36002 -0.00000 -0.00015 -0.00011 -0.00026 1.35976 D67 0.31926 -0.00000 -0.00029 0.00003 -0.00025 0.31901 D68 -2.85231 -0.00000 -0.00015 -0.00011 -0.00026 -2.85257 D69 -0.01211 -0.00001 -0.00015 0.00023 0.00008 -0.01203 D70 -3.13896 -0.00000 -0.00007 0.00008 0.00002 -3.13894 D71 3.10537 -0.00000 -0.00005 0.00008 0.00003 3.10540 D72 -0.02148 0.00000 0.00003 -0.00006 -0.00004 -0.02152 D73 2.84601 0.00000 0.00009 -0.00000 0.00009 2.84610 D74 -0.29871 0.00000 0.00008 0.00003 0.00011 -0.29860 D75 -0.31106 0.00000 0.00001 0.00015 0.00016 -0.31090 D76 2.82740 0.00000 -0.00001 0.00019 0.00018 2.82758 D77 3.12691 0.00000 -0.00001 0.00006 0.00004 3.12695 D78 -0.03358 0.00000 -0.00001 0.00007 0.00006 -0.03352 D79 -0.01158 0.00000 -0.00000 0.00002 0.00002 -0.01156 D80 3.11111 0.00000 0.00000 0.00003 0.00003 3.11114 D81 -3.13004 -0.00000 0.00001 -0.00005 -0.00004 -3.13008 D82 0.00488 -0.00000 0.00001 -0.00004 -0.00004 0.00484 D83 0.00849 -0.00000 0.00000 -0.00002 -0.00002 0.00847 D84 -3.13978 -0.00000 -0.00001 -0.00001 -0.00001 -3.13979 D85 0.00653 -0.00000 -0.00000 -0.00001 -0.00002 0.00652 D86 3.13885 -0.00000 0.00001 -0.00001 0.00000 3.13885 D87 -3.11636 -0.00000 -0.00001 -0.00002 -0.00003 -3.11639 D88 0.01596 -0.00000 0.00000 -0.00002 -0.00001 0.01594 D89 3.14035 0.00000 0.00002 0.00000 0.00003 3.14038 D90 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D91 0.00798 0.00000 0.00001 -0.00000 0.00001 0.00799 D92 -3.13063 0.00000 -0.00000 -0.00000 -0.00001 -3.13064 D93 3.13979 -0.00000 -0.00002 0.00000 -0.00002 3.13977 D94 0.00083 -0.00000 -0.00001 0.00000 -0.00001 0.00082 D95 -0.00478 -0.00000 -0.00001 0.00000 -0.00001 -0.00479 D96 3.13944 -0.00000 0.00000 -0.00000 0.00000 3.13945 D97 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D98 -3.13528 0.00000 0.00001 -0.00000 0.00001 -3.13527 D99 3.13854 0.00000 -0.00001 0.00001 -0.00000 3.13854 D100 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00366 D101 -3.12502 0.00000 -0.00004 0.00005 0.00001 -3.12500 D102 0.01298 0.00000 -0.00005 0.00010 0.00005 0.01303 D103 -0.00069 -0.00000 0.00005 -0.00006 -0.00001 -0.00070 D104 3.13730 0.00000 0.00004 -0.00001 0.00003 3.13733 D105 -0.01398 -0.00000 0.00002 -0.00008 -0.00006 -0.01404 D106 3.12420 0.00000 0.00003 -0.00001 0.00001 3.12421 D107 -3.13797 -0.00000 -0.00007 0.00003 -0.00003 -3.13801 D108 0.00020 0.00000 -0.00006 0.00010 0.00004 0.00024 D109 -3.14101 -0.00000 -0.00002 0.00002 0.00000 -3.14101 D110 0.00076 -0.00000 0.00000 -0.00004 -0.00004 0.00072 D111 0.00421 -0.00000 -0.00001 -0.00003 -0.00004 0.00417 D112 -3.13721 -0.00000 0.00001 -0.00009 -0.00008 -3.13729 D113 3.14148 0.00000 -0.00002 0.00004 0.00002 3.14150 D114 -0.00083 -0.00000 0.00001 -0.00003 -0.00002 -0.00085 D115 -0.00029 0.00000 -0.00004 0.00010 0.00006 -0.00023 D116 3.14058 0.00000 -0.00001 0.00003 0.00002 3.14061 D117 -0.00021 -0.00000 0.00003 -0.00006 -0.00003 -0.00024 D118 -3.14099 -0.00000 0.00004 -0.00007 -0.00003 -3.14102 D119 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14107 D120 0.00133 0.00000 0.00000 0.00000 0.00001 0.00134 D121 3.13848 0.00000 0.00003 0.00003 0.00006 3.13853 D122 0.00025 -0.00000 0.00002 -0.00004 -0.00001 0.00023 D123 -0.00391 0.00000 0.00002 0.00004 0.00005 -0.00386 D124 3.14105 -0.00000 0.00001 -0.00003 -0.00002 3.14103 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001391 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-5.544017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928292 6.666313 2 9 0 -2.012026 10.806753 2.820683 3 9 0 2.348041 9.408295 -0.072922 4 8 0 1.087562 8.426243 4.447127 5 7 0 1.127550 11.186195 5.097217 6 7 0 2.117648 10.907133 5.974684 7 7 0 2.736971 12.579958 4.591074 8 7 0 -0.487042 7.382527 6.488780 9 7 0 3.761130 4.252643 12.000129 10 6 0 3.055388 11.766080 5.631046 11 6 0 1.519448 12.182640 4.282814 12 6 0 -0.105004 10.428596 5.106199 13 6 0 -0.056364 9.192622 4.168718 14 6 0 -1.346499 8.331823 4.367060 15 6 0 -1.353387 7.107193 3.441470 16 6 0 -1.470750 7.876747 5.798010 17 6 0 -2.190304 7.236204 8.031371 18 6 0 -0.870745 7.018994 7.765116 19 6 0 2.981615 4.723595 11.286596 20 6 0 0.123766 6.437778 8.684389 21 6 0 -0.112013 6.381594 10.061855 22 6 0 0.818687 5.818928 10.917095 23 6 0 2.013295 5.306503 10.403042 24 6 0 2.263877 5.366055 9.030031 25 6 0 1.324431 5.927896 8.182209 26 6 0 0.058162 9.654039 2.719219 27 6 0 1.168394 9.311348 1.952020 28 6 0 1.265985 9.754643 0.644635 29 6 0 0.294066 10.539054 0.050184 30 6 0 -0.818680 10.888838 0.804462 31 6 0 -0.913162 10.443984 2.109482 32 1 0 4.001162 11.812928 6.151998 33 1 0 0.892148 12.581664 3.498806 34 1 0 0.947373 8.007967 5.317115 35 1 0 -2.208046 8.960428 4.131930 36 1 0 -2.740191 7.012274 8.932518 37 1 0 -1.024018 6.796745 10.475573 38 1 0 0.630230 5.781184 11.983646 39 1 0 3.191475 4.970100 8.633304 40 1 0 1.513952 5.969830 7.116914 41 1 0 1.950843 8.702597 2.383789 42 1 0 0.410761 10.865153 -0.976061 43 1 0 -1.613961 11.500446 0.395521 44 1 0 -0.927054 11.085809 4.822288 45 1 0 -0.255263 10.104950 6.135608 46 1 0 -0.463120 6.500872 3.615318 47 1 0 -2.236992 6.492935 3.627318 48 1 0 -1.365051 7.413936 2.394271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898890 0.000000 3 F 8.713672 5.416532 0.000000 4 O 4.654694 4.233154 4.794171 0.000000 5 N 5.467708 3.896604 5.601863 2.835763 0.000000 6 N 5.939120 5.197308 6.234832 3.090198 1.352079 7 N 7.652175 5.369498 5.653633 4.471534 2.188376 8 N 2.551978 5.244601 7.429493 2.781559 4.360189 9 N 9.344369 12.670750 13.203641 9.034088 10.132131 10 C 7.221473 5.873426 6.212467 4.053210 2.082738 11 C 6.630872 4.062290 5.230296 3.784712 1.345265 12 C 4.112736 3.000553 5.820802 2.421985 1.446799 13 C 4.043150 2.871800 4.880491 1.404783 2.497618 14 C 2.845526 2.993240 5.875531 2.437208 3.847270 15 C 3.701225 3.808664 5.598803 2.951182 5.053198 16 C 1.736465 4.212172 7.169146 2.944791 4.265527 17 C 1.719302 6.319167 9.539083 5.000740 5.934631 18 C 2.540944 6.332224 8.803646 4.101752 5.336331 19 C 8.190376 11.559106 12.303921 8.004709 9.138444 20 C 3.986006 7.617913 9.511144 4.778837 6.035134 21 C 4.702227 8.696359 10.859397 6.094649 7.019141 22 C 6.074568 9.921856 11.662031 6.980750 7.923000 23 C 6.760661 10.195496 11.255336 6.786950 7.969134 24 C 6.291573 9.297340 9.960449 5.634845 7.115637 25 C 4.977250 7.980047 9.017103 4.499854 6.099643 26 C 5.267792 2.371650 3.619390 2.356441 3.024230 27 C 6.426035 3.620205 2.345497 2.648679 3.661828 28 C 7.587533 4.072773 1.343759 4.031802 4.679102 29 C 7.827336 3.614607 2.347890 4.942339 5.156164 30 C 6.911586 2.344346 3.604155 4.792404 4.722709 31 C 5.598126 1.358274 4.058446 3.679505 3.693500 32 H 8.000181 6.947552 6.874933 4.781766 3.124580 33 H 6.828716 3.470503 4.994711 4.266735 2.134869 34 H 4.147420 4.777386 5.742412 0.975442 3.190917 35 H 2.841575 2.273039 6.216051 3.353466 4.124563 36 H 2.455459 7.230687 10.617390 6.063806 6.862257 37 H 4.426276 8.697912 11.378125 6.592132 7.267959 38 H 6.772891 10.779506 12.706992 8.000288 8.768373 39 H 7.115385 9.743178 9.808534 5.821981 7.443355 40 H 4.917029 7.367900 8.013270 3.652881 5.607044 41 H 6.571924 4.508068 2.586736 2.253661 3.769451 42 H 8.859191 4.504284 2.586725 5.984757 6.123852 43 H 7.343831 2.553639 4.504885 5.758859 5.451659 44 H 4.190333 2.293787 6.124000 3.357486 2.075346 45 H 3.522656 3.816736 6.768188 2.733534 2.039490 46 H 4.201054 4.644477 5.473468 2.608366 5.165124 47 H 3.440698 4.394347 6.573707 3.932229 5.958812 48 H 4.593745 3.480174 4.883806 3.354742 5.267724 6 7 8 9 10 6 N 0.000000 7 N 2.257494 0.000000 8 N 4.412658 6.403814 0.000000 9 N 9.126295 11.193175 7.630079 0.000000 10 C 1.317282 1.358429 5.700881 9.874969 0.000000 11 C 2.201632 1.317288 5.650962 11.290125 2.085752 12 C 2.433813 3.601462 3.366901 10.030736 3.471657 13 C 3.305660 4.410799 2.973990 10.015370 4.294658 14 C 4.606190 5.896741 2.478210 10.049444 5.724368 15 C 5.736271 6.928475 3.180010 10.370988 6.777667 16 C 4.700112 6.425091 1.299653 8.886674 5.969984 17 C 6.021971 8.041728 2.302628 7.750628 7.334754 18 C 5.220514 7.349454 1.381455 6.858738 6.519478 19 C 8.197499 10.325323 6.490033 1.156965 9.032567 20 C 5.594033 7.830098 2.467050 5.385106 6.805006 21 C 6.492832 8.744477 3.729528 4.826031 7.658798 22 C 7.211418 9.455680 4.874397 3.504879 8.265214 23 C 7.140610 9.338406 5.087535 2.591569 8.098397 24 C 6.329302 8.483428 4.253430 3.507554 7.289712 25 C 5.504104 7.690348 2.874906 4.829129 6.602199 26 C 4.050898 4.386440 4.434705 11.358800 4.682180 27 C 4.430512 4.484289 5.200289 11.544577 4.808501 28 C 5.519329 5.071547 6.546302 12.862542 5.666757 29 C 6.209721 5.545516 7.213135 13.940612 6.346378 30 C 5.945885 5.462688 6.686978 13.796981 6.250909 31 C 4.933569 4.903484 5.360256 12.570067 5.467974 32 H 2.097506 2.150116 6.315525 9.561180 1.080775 33 H 3.230461 2.143927 6.154116 12.242391 3.145033 34 H 3.194856 4.963154 1.954870 8.165927 4.320381 35 H 5.088913 6.145323 3.317585 10.940880 6.150022 36 H 6.893280 8.935689 3.344492 7.700192 8.190673 37 H 6.857358 9.067409 4.065219 5.629774 8.050173 38 H 8.037126 10.262154 5.831479 3.484142 9.058471 39 H 6.593158 8.628797 4.893902 3.489235 7.430843 40 H 5.103538 7.181186 2.528684 5.643077 6.179024 41 H 4.216910 4.530345 4.953466 10.749569 4.598872 42 H 7.157380 6.272544 8.286048 14.944289 7.173534 43 H 6.738248 6.139920 7.440094 14.699972 7.020264 44 H 3.260392 3.963713 4.084740 10.963240 4.120279 45 H 2.510000 4.179080 2.755003 9.207253 3.738228 46 H 5.625132 6.938873 3.005773 9.654215 6.645710 47 H 6.630095 7.919658 3.470111 10.540415 7.735003 48 H 6.095160 6.952720 4.187707 11.337725 6.997010 11 12 13 14 15 11 C 0.000000 12 C 2.528532 0.000000 13 C 3.381776 1.552053 0.000000 14 C 4.800993 2.546388 1.563574 0.000000 15 C 5.892470 3.919376 2.561284 1.535084 0.000000 16 C 5.456905 2.975870 2.527174 1.506702 2.481788 17 C 7.230571 4.805879 4.827148 3.916575 4.667361 18 C 6.671034 4.391081 4.280415 3.673778 4.351395 19 C 10.335775 8.959440 8.936761 8.923668 9.274685 20 C 7.370565 5.364924 5.292721 4.938463 5.488014 21 C 8.349318 6.398188 6.529475 6.144757 6.774733 22 C 9.219630 7.474541 7.595269 7.342046 7.890660 23 C 9.218587 7.666784 7.632313 7.541476 7.939806 24 C 8.340028 6.829156 6.607457 6.601052 6.881001 25 C 7.373271 5.635728 5.354730 5.241001 5.571002 26 C 3.312704 2.514804 1.525474 2.537067 3.000091 27 C 3.714856 3.580312 2.535326 3.621681 3.665534 28 C 4.381297 4.715865 3.805738 4.765075 4.657509 29 C 4.702987 5.072942 4.347183 5.118470 5.098293 30 C 4.386308 4.384757 3.844021 4.416902 4.641181 31 C 3.696470 3.103815 2.557433 3.121804 3.619691 32 H 3.128808 4.457653 5.221390 6.625826 7.626408 33 H 1.080460 2.865960 3.582466 4.881245 5.917394 34 H 4.338772 2.647910 1.931246 2.503864 3.102086 35 H 4.929465 2.743630 2.164487 1.092105 2.154450 36 H 8.154567 5.766818 5.886479 4.952474 5.664260 37 H 8.592284 6.547145 6.815644 6.306694 7.048650 38 H 10.053465 8.332964 8.554672 8.271977 8.869150 39 H 8.587385 7.287142 6.950589 7.077799 7.223440 40 H 6.828701 5.152144 4.641567 4.617672 4.798346 41 H 3.987868 3.823231 2.730381 3.865657 3.818631 42 H 5.533600 6.119680 5.429947 6.168847 6.062101 43 H 5.039314 5.061255 4.689262 5.087713 5.352230 44 H 2.734857 1.090092 2.183898 2.822694 4.232943 45 H 3.301400 1.089499 2.177282 2.731764 4.177416 46 H 6.054636 4.216396 2.777989 2.167455 1.091066 47 H 6.849325 4.714010 3.512344 2.172949 1.092067 48 H 5.884511 4.246228 2.832852 2.175950 1.091262 16 17 18 19 20 16 C 0.000000 17 C 2.432273 0.000000 18 C 2.228284 1.363564 0.000000 19 C 7.738895 6.607453 5.701785 0.000000 20 C 3.597818 2.533542 1.473746 4.228144 0.000000 21 C 4.718265 3.028616 2.501392 3.717457 1.398629 22 C 5.973372 4.403420 3.772176 2.452456 2.418857 23 C 6.320684 5.197963 4.267197 1.434605 2.793541 24 C 5.540484 4.933001 3.762721 2.453567 2.418291 25 C 4.158781 3.753369 2.486616 3.719384 1.397770 26 C 3.869793 6.254637 5.767791 10.308045 6.777307 27 C 4.880041 7.248833 6.573056 10.557914 7.394149 28 C 6.129722 8.535358 7.921530 11.895636 8.771767 29 C 6.575710 8.987783 8.559660 12.934428 9.560280 30 C 5.867999 8.212874 7.964239 12.740784 9.099087 31 C 4.528449 6.854903 6.612000 11.493979 7.768803 32 H 6.749863 7.925446 7.022780 8.812617 7.095029 33 H 5.745074 7.656344 7.228589 11.258987 8.076387 34 H 2.468966 4.219931 3.205671 7.110551 3.805569 35 H 2.119857 4.263672 4.331003 9.801662 5.703156 36 H 3.490549 1.079161 2.204019 6.596878 2.931529 37 H 4.821366 2.743624 2.723870 4.582663 2.157453 38 H 6.860583 5.068824 4.645546 2.670840 3.401870 39 H 6.182542 5.870357 4.631776 2.672968 3.401107 40 H 3.779456 4.020130 2.684714 4.592753 2.146758 41 H 4.903696 7.155039 6.305122 9.805862 6.940114 42 H 7.639287 10.053290 9.635527 13.953522 10.630537 43 H 6.506811 8.764823 8.657177 13.625730 9.866895 44 H 3.397899 5.168508 5.020199 9.876373 6.133860 45 H 2.560521 3.945631 3.543620 8.122133 4.481975 46 H 2.769927 4.798479 4.201837 8.594964 5.103322 47 H 2.685883 4.466577 4.389162 9.435516 5.581236 48 H 3.436686 5.699958 5.407984 10.256943 6.537205 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.406068 1.397826 0.000000 24 C 2.782235 2.419644 1.396960 0.000000 25 C 2.408793 2.783389 2.406816 1.384567 0.000000 26 C 8.040657 9.082491 9.042387 7.942187 6.732892 27 C 8.717358 9.627661 9.390017 8.177019 7.091357 28 C 10.097543 11.009694 10.750393 9.516846 8.453546 29 C 10.848176 11.859366 11.726765 10.548825 9.405012 30 C 10.320560 11.430237 11.459288 10.376091 9.145218 31 C 8.965773 10.097747 10.185332 9.152755 7.891760 32 H 7.855227 8.292306 8.022254 7.270723 6.776448 33 H 9.084208 10.038477 10.092246 9.194624 8.148237 34 H 5.126397 6.014002 5.856684 4.743271 3.560566 35 H 6.797629 8.066511 8.396293 7.543805 6.170851 36 H 2.929245 4.245967 5.260012 5.268798 4.273171 37 H 1.084096 2.132283 3.383985 3.866098 3.395531 38 H 2.145856 1.083731 2.153254 3.400732 3.867088 39 H 3.866020 3.400931 2.152498 1.083795 2.146326 40 H 3.389099 3.866205 3.389393 2.141715 1.082834 41 H 8.282218 9.078251 8.708949 7.443322 6.458563 42 H 11.925234 12.925864 12.765215 11.567022 10.444387 43 H 11.040675 12.202497 12.315535 11.279323 10.015985 44 H 7.088512 8.242228 8.555165 7.784775 6.554565 45 H 5.412885 6.510451 6.810466 6.097612 4.912412 46 H 6.457193 7.444731 7.323411 6.167936 4.937624 47 H 6.777256 7.932989 8.085976 7.121586 5.809478 48 H 7.837581 8.941549 8.943988 7.835575 6.553003 26 27 28 29 30 26 C 0.000000 27 C 1.392353 0.000000 28 C 2.402677 1.383941 0.000000 29 C 2.821816 2.426663 1.383221 0.000000 30 C 2.441285 2.784570 2.378607 1.389059 0.000000 31 C 1.392574 2.374981 2.714711 2.388963 1.381991 32 H 5.656149 5.649981 6.484503 7.252410 7.258165 33 H 3.142336 3.628199 4.034613 4.052524 3.612766 34 H 3.201455 3.615455 4.998446 5.879947 5.637588 35 H 2.759085 4.034290 4.986070 5.041157 4.089150 36 H 7.308543 8.324070 9.605157 10.027001 9.207891 37 H 8.336443 9.153188 10.518585 11.154862 10.503227 38 H 10.057628 10.648249 12.031864 12.851375 12.375849 39 H 8.169048 8.220636 9.508849 10.633823 10.602055 40 H 5.918821 6.161273 7.501780 8.503211 8.335758 41 H 2.144760 1.081308 2.144875 3.400470 3.865770 42 H 3.904641 3.400291 2.142731 1.083115 2.163874 43 H 3.406580 3.867343 3.376978 2.164278 1.083406 44 H 2.728281 3.972160 4.902470 4.956112 4.024111 45 H 3.460242 4.489879 5.708564 6.125569 5.417844 46 H 3.319216 3.650640 4.733053 5.439708 5.223178 47 H 4.010605 4.727233 5.639679 5.964329 5.413325 48 H 2.673797 3.195951 3.932237 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.508957 0.000000 33 H 3.123947 4.158888 0.000000 34 H 4.436742 4.949787 4.922195 0.000000 35 H 2.822757 7.125426 4.808888 3.502644 0.000000 36 H 7.852928 8.730602 8.587038 5.259341 5.208084 37 H 9.127218 8.313112 9.263491 5.653594 6.806266 38 H 11.028276 9.041750 10.876932 7.035750 8.933804 39 H 9.453661 7.323713 9.464983 5.026106 8.083311 40 H 7.140260 6.423322 7.562652 2.777461 5.630904 41 H 3.363064 5.298808 4.172680 3.177085 4.518720 42 H 3.383894 8.037318 4.816906 6.932210 6.047950 43 H 2.131876 8.047625 4.132795 6.555908 4.556904 44 H 2.787731 5.155981 2.701608 3.637505 2.575806 45 H 4.093588 4.586351 3.795180 2.552176 3.022915 46 H 4.244786 7.387997 6.231081 2.675245 3.059587 47 H 4.434764 8.578514 6.846945 3.910360 2.518728 48 H 3.076767 7.891000 5.746335 3.774016 2.474214 36 37 38 39 40 36 H 0.000000 37 H 2.317913 0.000000 38 H 4.710064 2.458085 0.000000 39 H 6.280498 4.949845 4.294488 0.000000 40 H 4.741396 4.290183 4.949913 2.472445 0.000000 41 H 8.230969 8.829442 10.121064 7.384250 5.482825 42 H 11.088423 12.237257 13.922964 11.611371 9.522472 43 H 9.710427 11.139133 13.116058 11.558491 9.249253 44 H 6.064252 7.096838 9.047056 8.299881 6.115314 45 H 4.854093 5.510944 7.326568 6.669721 4.603510 46 H 5.806824 6.889503 8.470082 6.393709 4.056106 47 H 5.354258 6.961480 8.863170 7.539707 5.149807 48 H 6.693356 8.112008 9.929912 8.103074 5.716420 41 42 43 44 45 41 H 0.000000 42 H 4.282183 0.000000 43 H 4.948636 2.526724 0.000000 44 H 4.461868 5.954770 4.498892 0.000000 45 H 4.572707 7.183129 6.061523 1.771496 0.000000 46 H 3.491629 6.394637 6.057001 4.763786 4.402777 47 H 4.895604 6.878807 5.992315 4.923249 4.823424 48 H 3.557515 5.140384 4.555932 4.423772 4.740336 46 47 48 46 H 0.000000 47 H 1.773931 0.000000 48 H 1.771475 1.768877 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307389 0.0724175 0.0654071 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4954008034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000138 0.000061 -0.000025 Rot= 1.000000 -0.000001 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3598 3431. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2978 2776. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826178 A.U. after 6 cycles NFock= 6 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 0.000002974 0.000018351 0.000008121 2 9 0.000003312 0.000002148 -0.000005710 3 9 0.000008334 -0.000001158 -0.000004330 4 8 0.000002548 -0.000001982 -0.000015963 5 7 -0.000013799 0.000020482 -0.000007708 6 7 0.000009967 0.000003644 -0.000000076 7 7 0.000005762 0.000004150 -0.000002278 8 7 -0.000008590 0.000005650 0.000006517 9 7 -0.000011721 -0.000016670 0.000002499 10 6 -0.000000225 -0.000008839 0.000011334 11 6 -0.000000129 -0.000011839 0.000004411 12 6 -0.000003733 -0.000020333 -0.000001519 13 6 -0.000005104 0.000021077 -0.000006569 14 6 -0.000010363 -0.000014646 -0.000002443 15 6 0.000009747 0.000005412 0.000002461 16 6 0.000013466 -0.000016485 -0.000010000 17 6 -0.000004551 -0.000015506 -0.000011590 18 6 0.000004457 0.000007067 0.000008346 19 6 0.000026338 0.000029175 -0.000002305 20 6 0.000002280 -0.000000296 0.000002962 21 6 -0.000001099 0.000001969 -0.000012270 22 6 0.000011026 -0.000007754 -0.000000940 23 6 -0.000019946 -0.000010058 0.000002629 24 6 0.000003128 -0.000005201 0.000005829 25 6 -0.000009356 0.000006281 0.000003389 26 6 -0.000001244 -0.000005945 0.000007011 27 6 0.000001465 0.000002788 -0.000002307 28 6 -0.000008384 0.000000946 0.000014581 29 6 0.000000783 0.000001060 -0.000002148 30 6 0.000002231 0.000000590 -0.000004429 31 6 -0.000004193 -0.000001064 0.000012853 32 1 0.000000983 0.000002423 -0.000000121 33 1 -0.000003306 0.000001673 0.000002094 34 1 -0.000002942 0.000002949 0.000004579 35 1 0.000002286 -0.000001456 0.000000110 36 1 0.000000117 -0.000002590 -0.000001518 37 1 -0.000000817 -0.000001237 -0.000000992 38 1 0.000000510 -0.000001470 -0.000002317 39 1 -0.000002813 0.000000420 0.000002112 40 1 -0.000001630 0.000000996 -0.000001044 41 1 0.000002610 -0.000001444 -0.000000978 42 1 -0.000000170 0.000000955 0.000000533 43 1 0.000001224 0.000000197 -0.000000767 44 1 0.000000404 0.000002875 -0.000002760 45 1 0.000004083 0.000003435 0.000001699 46 1 -0.000002673 -0.000000949 -0.000002302 47 1 -0.000003623 -0.000001760 -0.000000427 48 1 0.000000376 0.000001971 0.000001743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029175 RMS 0.000007683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033770 RMS 0.000004370 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= -2.62D-08 DEPred=-5.54D-08 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.92D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00291 0.00324 0.00782 0.00973 Eigenvalues --- 0.01085 0.01117 0.01290 0.01604 0.01644 Eigenvalues --- 0.01810 0.01877 0.01999 0.02113 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02224 0.02237 0.02240 0.02244 0.02263 Eigenvalues --- 0.02268 0.02273 0.02280 0.02298 0.02302 Eigenvalues --- 0.02385 0.02475 0.02528 0.02564 0.03112 Eigenvalues --- 0.03498 0.04411 0.04612 0.05094 0.05435 Eigenvalues --- 0.05501 0.05617 0.05842 0.06105 0.06300 Eigenvalues --- 0.06996 0.08099 0.08301 0.09609 0.12763 Eigenvalues --- 0.15046 0.15729 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16023 0.16127 0.16471 0.17105 Eigenvalues --- 0.18765 0.19099 0.20508 0.22028 0.22188 Eigenvalues --- 0.22375 0.22878 0.23174 0.23545 0.23668 Eigenvalues --- 0.23916 0.24393 0.24711 0.24811 0.24977 Eigenvalues --- 0.24994 0.25017 0.25159 0.25679 0.25864 Eigenvalues --- 0.26814 0.27853 0.28949 0.29525 0.30545 Eigenvalues --- 0.30739 0.32402 0.33093 0.34554 0.34605 Eigenvalues --- 0.34699 0.34739 0.34959 0.35056 0.35357 Eigenvalues --- 0.35459 0.35532 0.35553 0.35576 0.35616 Eigenvalues --- 0.35654 0.35822 0.35933 0.36091 0.36182 Eigenvalues --- 0.38480 0.39639 0.40374 0.42177 0.42786 Eigenvalues --- 0.43404 0.43554 0.44931 0.46085 0.46732 Eigenvalues --- 0.47034 0.47078 0.47237 0.47374 0.47654 Eigenvalues --- 0.48144 0.48556 0.49279 0.50679 0.52350 Eigenvalues --- 0.52554 0.53117 0.53969 0.56039 0.60251 Eigenvalues --- 0.64368 0.65132 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.64165495D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79417 0.26431 0.00364 -0.04514 -0.07131 RFO-DIIS coefs: 0.03255 0.00724 0.00125 0.00281 0.01050 Iteration 1 RMS(Cart)= 0.00020402 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28144 0.00000 0.00002 -0.00000 0.00002 3.28146 R2 3.24901 -0.00000 -0.00001 -0.00000 -0.00001 3.24900 R3 2.56677 -0.00000 -0.00000 -0.00001 -0.00001 2.56676 R4 2.53934 0.00001 -0.00001 0.00002 0.00001 2.53935 R5 2.65465 -0.00000 -0.00001 0.00002 0.00001 2.65467 R6 1.84332 0.00000 -0.00002 0.00002 0.00000 1.84332 R7 2.55506 0.00001 0.00001 0.00001 0.00001 2.55507 R8 2.54218 -0.00001 0.00000 -0.00001 -0.00001 2.54217 R9 2.73405 0.00001 0.00001 0.00000 0.00001 2.73407 R10 2.48930 -0.00001 -0.00000 -0.00001 -0.00001 2.48929 R11 2.56706 0.00000 0.00000 0.00001 0.00001 2.56707 R12 2.48931 0.00001 0.00000 0.00000 0.00001 2.48932 R13 2.45599 -0.00000 -0.00001 0.00000 -0.00000 2.45599 R14 2.61057 0.00000 0.00001 -0.00000 0.00000 2.61057 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R18 2.93296 -0.00000 0.00002 -0.00002 -0.00001 2.93295 R19 2.05997 0.00000 -0.00001 0.00001 -0.00000 2.05997 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95473 0.00001 -0.00001 0.00004 0.00003 2.95475 R22 2.88273 -0.00001 0.00003 -0.00007 -0.00004 2.88269 R23 2.90089 -0.00001 0.00000 -0.00002 -0.00001 2.90087 R24 2.84725 0.00000 -0.00000 0.00001 0.00000 2.84726 R25 2.06378 -0.00000 -0.00001 0.00000 -0.00000 2.06377 R26 2.06182 -0.00000 0.00000 -0.00001 -0.00001 2.06181 R27 2.06371 0.00000 -0.00001 0.00001 0.00001 2.06371 R28 2.06219 -0.00000 0.00001 -0.00001 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00001 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00001 0.00001 2.78498 R32 2.71101 0.00001 -0.00001 0.00002 0.00000 2.71101 R33 2.64302 -0.00001 0.00001 -0.00002 -0.00001 2.64302 R34 2.64140 -0.00001 0.00002 -0.00003 -0.00001 2.64139 R35 2.61454 0.00001 -0.00001 0.00002 0.00001 2.61456 R36 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64151 -0.00001 0.00002 -0.00003 -0.00001 2.64150 R38 2.04795 -0.00000 0.00000 -0.00001 -0.00001 2.04795 R39 2.63987 -0.00001 0.00001 -0.00001 -0.00000 2.63987 R40 2.61645 0.00001 -0.00001 0.00002 0.00001 2.61646 R41 2.04807 -0.00000 0.00000 -0.00001 -0.00001 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63117 0.00000 0.00000 -0.00000 0.00000 2.63117 R44 2.63158 0.00000 0.00001 -0.00001 -0.00001 2.63158 R45 2.61527 -0.00001 0.00001 -0.00002 -0.00001 2.61526 R46 2.04338 0.00000 -0.00000 0.00001 0.00001 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62494 -0.00000 -0.00001 0.00000 -0.00000 2.62494 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61159 0.00001 -0.00000 0.00001 0.00001 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56153 0.00000 0.00000 -0.00001 -0.00001 1.56152 A2 1.86885 -0.00001 -0.00003 0.00003 -0.00000 1.86885 A3 1.90968 -0.00000 -0.00002 0.00001 -0.00001 1.90967 A4 2.10800 -0.00000 -0.00001 -0.00003 -0.00004 2.10796 A5 2.26503 0.00001 0.00003 0.00002 0.00004 2.26507 A6 1.78996 0.00001 0.00003 -0.00002 0.00001 1.78996 A7 1.78758 0.00000 0.00002 -0.00003 -0.00000 1.78758 A8 1.96156 0.00000 -0.00002 0.00003 0.00001 1.96157 A9 2.00812 -0.00000 -0.00003 0.00003 -0.00000 2.00812 A10 2.12407 0.00000 0.00001 -0.00000 0.00001 2.12408 A11 2.15097 -0.00000 0.00002 -0.00003 -0.00001 2.15096 A12 1.92943 0.00000 -0.00000 0.00001 0.00001 1.92944 A13 2.14563 -0.00000 -0.00001 -0.00001 -0.00002 2.14561 A14 2.20810 0.00000 0.00001 0.00000 0.00001 2.20811 A15 1.96768 0.00000 -0.00000 -0.00000 -0.00001 1.96768 A16 1.90194 -0.00000 0.00005 -0.00006 -0.00001 1.90193 A17 1.85346 -0.00001 0.00000 -0.00003 -0.00003 1.85343 A18 1.92456 -0.00000 0.00000 -0.00000 0.00000 1.92456 A19 1.91609 0.00000 -0.00002 0.00005 0.00004 1.91612 A20 1.89777 0.00000 -0.00003 0.00004 0.00001 1.89778 A21 1.91799 0.00000 -0.00001 0.00002 0.00001 1.91800 A22 1.92455 -0.00000 -0.00008 0.00006 -0.00002 1.92453 A23 1.86732 -0.00001 0.00003 -0.00007 -0.00004 1.86728 A24 1.91339 -0.00000 -0.00000 0.00002 0.00002 1.91341 A25 1.91285 0.00000 0.00002 -0.00003 -0.00001 1.91284 A26 1.92730 0.00000 0.00004 -0.00002 0.00002 1.92733 A27 1.94594 -0.00000 -0.00002 0.00002 0.00000 1.94594 A28 1.93349 0.00000 -0.00008 0.00008 0.00000 1.93349 A29 1.88256 -0.00000 0.00005 -0.00005 0.00000 1.88256 A30 1.90850 0.00000 0.00002 0.00001 0.00003 1.90853 A31 1.90268 -0.00000 0.00001 -0.00003 -0.00001 1.90267 A32 1.88943 -0.00000 0.00002 -0.00004 -0.00002 1.88941 A33 1.92154 0.00001 -0.00001 0.00005 0.00004 1.92158 A34 1.92809 -0.00000 -0.00001 -0.00001 -0.00001 1.92808 A35 1.93309 -0.00000 0.00001 -0.00004 -0.00003 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00001 1.89425 A38 1.88890 0.00000 -0.00000 -0.00001 -0.00001 1.88889 A39 1.98298 -0.00000 0.00001 -0.00001 -0.00000 1.98297 A40 2.13804 -0.00001 0.00000 -0.00006 -0.00006 2.13798 A41 2.16183 0.00002 -0.00000 0.00007 0.00006 2.16189 A42 1.92837 0.00000 -0.00001 0.00003 0.00001 1.92839 A43 2.11106 -0.00000 0.00001 -0.00001 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00002 -0.00001 2.24349 A45 1.99027 -0.00000 0.00002 -0.00004 -0.00001 1.99025 A46 2.08593 0.00000 -0.00001 0.00002 0.00001 2.08594 A47 2.20690 0.00000 -0.00001 0.00002 0.00000 2.20690 A48 2.11345 0.00000 -0.00000 0.00001 0.00001 2.11346 A49 2.09373 -0.00000 -0.00001 0.00001 -0.00000 2.09372 A50 2.07600 -0.00000 0.00001 -0.00002 -0.00001 2.07600 A51 2.10799 0.00000 -0.00001 0.00001 0.00000 2.10800 A52 2.09704 -0.00000 0.00001 -0.00001 -0.00000 2.09703 A53 2.07801 -0.00000 -0.00000 0.00000 -0.00000 2.07801 A54 2.09053 0.00000 -0.00001 0.00001 0.00000 2.09053 A55 2.10080 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0.00002 -0.01155 D80 3.11114 0.00000 0.00000 0.00001 0.00002 3.11116 D81 -3.13008 -0.00000 0.00001 -0.00002 -0.00001 -3.13009 D82 0.00484 0.00000 0.00000 -0.00001 -0.00001 0.00483 D83 0.00847 -0.00000 0.00000 -0.00001 -0.00001 0.00846 D84 -3.13979 -0.00000 -0.00000 -0.00000 -0.00001 -3.13980 D85 0.00652 0.00000 0.00001 -0.00001 -0.00000 0.00651 D86 3.13885 -0.00000 0.00001 -0.00002 -0.00001 3.13884 D87 -3.11639 0.00000 -0.00000 -0.00000 -0.00000 -3.11640 D88 0.01594 -0.00000 -0.00000 -0.00001 -0.00001 0.01593 D89 3.14038 -0.00000 -0.00001 -0.00003 -0.00004 3.14034 D90 0.00175 -0.00000 -0.00000 -0.00001 -0.00002 0.00173 D91 0.00799 -0.00000 -0.00001 -0.00002 -0.00003 0.00796 D92 -3.13064 -0.00000 -0.00001 -0.00000 -0.00001 -3.13065 D93 3.13977 0.00000 0.00000 0.00004 0.00004 3.13981 D94 0.00082 0.00000 0.00001 0.00002 0.00003 0.00085 D95 -0.00479 0.00000 0.00000 0.00002 0.00002 -0.00477 D96 3.13945 0.00000 0.00001 -0.00000 0.00001 3.13945 D97 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D98 -3.13527 -0.00000 0.00000 -0.00002 -0.00001 -3.13528 D99 3.13854 0.00000 -0.00001 0.00001 0.00001 3.13855 D100 0.00366 0.00000 -0.00000 0.00001 0.00000 0.00367 D101 -3.12500 0.00000 -0.00002 0.00005 0.00003 -3.12497 D102 0.01303 0.00000 -0.00001 0.00006 0.00005 0.01308 D103 -0.00070 -0.00000 0.00003 -0.00004 -0.00002 -0.00072 D104 3.13733 -0.00000 0.00003 -0.00003 -0.00000 3.13733 D105 -0.01404 0.00000 0.00005 -0.00009 -0.00004 -0.01408 D106 3.12421 -0.00000 0.00000 -0.00002 -0.00002 3.12420 D107 -3.13801 0.00000 0.00000 0.00000 0.00001 -3.13800 D108 0.00024 0.00000 -0.00004 0.00007 0.00003 0.00027 D109 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14101 D110 0.00072 -0.00000 0.00001 -0.00002 -0.00001 0.00071 D111 0.00417 -0.00000 -0.00001 -0.00001 -0.00002 0.00415 D112 -3.13729 -0.00000 0.00000 -0.00003 -0.00003 -3.13732 D113 3.14150 0.00000 -0.00001 0.00003 0.00002 3.14152 D114 -0.00085 0.00000 0.00000 -0.00001 -0.00000 -0.00085 D115 -0.00023 0.00000 -0.00003 0.00005 0.00003 -0.00020 D116 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14062 D117 -0.00024 -0.00000 0.00001 -0.00002 -0.00001 -0.00026 D118 -3.14102 -0.00000 0.00001 -0.00003 -0.00002 -3.14104 D119 -3.14107 0.00000 -0.00001 0.00001 0.00001 -3.14106 D120 0.00134 -0.00000 -0.00001 0.00001 0.00000 0.00134 D121 3.13853 -0.00000 -0.00002 0.00003 0.00001 3.13854 D122 0.00023 -0.00000 0.00002 -0.00004 -0.00002 0.00022 D123 -0.00386 -0.00000 -0.00002 0.00003 0.00001 -0.00384 D124 3.14103 -0.00000 0.00003 -0.00004 -0.00001 3.14102 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001058 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-2.313235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928224 6.666298 2 9 0 -2.012083 10.806804 2.820713 3 9 0 2.347995 9.408420 -0.072921 4 8 0 1.087531 8.426219 4.446997 5 7 0 1.127602 11.186145 5.097169 6 7 0 2.117699 10.906993 5.974620 7 7 0 2.737206 12.579655 4.590896 8 7 0 -0.486997 7.382603 6.488843 9 7 0 3.760943 4.252598 12.000377 10 6 0 3.055544 11.765789 5.630911 11 6 0 1.519617 12.182479 4.282696 12 6 0 -0.104983 10.428583 5.106186 13 6 0 -0.056408 9.192626 4.168683 14 6 0 -1.346539 8.331807 4.367068 15 6 0 -1.353488 7.107231 3.441420 16 6 0 -1.470724 7.876703 5.798016 17 6 0 -2.190366 7.235896 8.031266 18 6 0 -0.870742 7.018943 7.765132 19 6 0 2.981714 4.723888 11.286751 20 6 0 0.123773 6.437791 8.684445 21 6 0 -0.112125 6.381406 10.061878 22 6 0 0.818601 5.818815 10.917152 23 6 0 2.013349 5.306671 10.403162 24 6 0 2.264043 5.366402 9.030181 25 6 0 1.324572 5.928172 8.182331 26 6 0 0.058088 9.654068 2.719209 27 6 0 1.168326 9.311403 1.952003 28 6 0 1.265926 9.754744 0.644641 29 6 0 0.294004 10.539168 0.050207 30 6 0 -0.818735 10.888940 0.804495 31 6 0 -0.913223 10.444051 2.109510 32 1 0 4.001343 11.812547 6.151827 33 1 0 0.892321 12.581559 3.498712 34 1 0 0.947472 8.008078 5.317073 35 1 0 -2.208100 8.960417 4.132013 36 1 0 -2.740295 7.011795 8.932344 37 1 0 -1.024247 6.796338 10.475552 38 1 0 0.630052 5.780926 11.983679 39 1 0 3.191747 4.970660 8.633503 40 1 0 1.514178 5.970260 7.117058 41 1 0 1.950774 8.702622 2.383737 42 1 0 0.410700 10.865299 -0.976028 43 1 0 -1.614005 11.500569 0.395567 44 1 0 -0.927012 11.085833 4.822301 45 1 0 -0.255200 10.104959 6.135605 46 1 0 -0.463288 6.500805 3.615236 47 1 0 -2.237164 6.493049 3.627200 48 1 0 -1.365110 7.414061 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898913 0.000000 3 F 8.713663 5.416537 0.000000 4 O 4.654724 4.233154 4.794074 0.000000 5 N 5.467765 3.896636 5.601741 2.835758 0.000000 6 N 5.939132 5.197333 6.234702 3.090165 1.352086 7 N 7.652251 5.369572 5.653265 4.471372 2.188380 8 N 2.551983 5.244637 7.429526 2.781620 4.360117 9 N 9.344374 12.670899 13.203918 9.034368 10.132267 10 C 7.221501 5.873475 6.212207 4.053080 2.082746 11 C 6.630963 4.062362 5.230010 3.784598 1.345260 12 C 4.112782 3.000578 5.820737 2.421999 1.446806 13 C 4.043152 2.871805 4.880464 1.404789 2.497615 14 C 2.845490 2.993288 5.875558 2.437211 3.847294 15 C 3.701186 3.808657 5.598842 2.951184 5.053202 16 C 1.736475 4.212232 7.169147 2.944806 4.265547 17 C 1.719298 6.319259 9.539100 5.000846 5.934838 18 C 2.540952 6.332285 8.803689 4.101863 5.336383 19 C 8.190402 11.559139 12.304007 8.004838 9.138349 20 C 3.986016 7.617973 9.511217 4.778979 6.035154 21 C 4.702225 8.696463 10.859519 6.094861 7.019315 22 C 6.074579 9.921952 11.662161 6.980959 7.923125 23 C 6.760683 10.195544 11.255428 6.787093 7.969086 24 C 6.291603 9.297350 9.960493 5.634913 7.115440 25 C 4.977274 7.980055 9.017134 4.499906 6.099451 26 C 5.267776 2.371648 3.619393 2.356399 3.024205 27 C 6.426017 3.620205 2.345495 2.648598 3.661747 28 C 7.587523 4.072772 1.343766 4.031713 4.679001 29 C 7.827338 3.614605 2.347899 4.942266 5.156092 30 C 6.911599 2.344346 3.604161 4.792354 4.722670 31 C 5.598128 1.358269 4.058458 3.679471 3.693478 32 H 8.000196 6.947599 6.874654 4.781628 3.124591 33 H 6.828823 3.470591 4.994433 4.266638 2.134854 34 H 4.147524 4.777410 5.742339 0.975444 3.190755 35 H 2.841493 2.273121 6.216123 3.353471 4.124597 36 H 2.455456 7.230797 10.617406 6.063925 6.862535 37 H 4.426257 8.698059 11.378281 6.592390 7.268278 38 H 6.772893 10.779623 12.707149 8.000527 8.768578 39 H 7.115418 9.743149 9.808539 5.821980 7.443024 40 H 4.917050 7.367853 8.013238 3.652806 5.606679 41 H 6.571905 4.508078 2.586717 2.253581 3.769378 42 H 8.859197 4.504281 2.586737 5.984682 6.123775 43 H 7.343864 2.553647 4.504887 5.758820 5.451636 44 H 4.190409 2.293816 6.123935 3.357496 2.075344 45 H 3.522749 3.816770 6.768131 2.733586 2.039474 46 H 4.201000 4.644530 5.473576 2.608463 5.165217 47 H 3.440675 4.394265 6.573733 3.932278 5.958826 48 H 4.593708 3.480108 4.883804 3.354651 5.267638 6 7 8 9 10 6 N 0.000000 7 N 2.257493 0.000000 8 N 4.412505 6.403674 0.000000 9 N 9.126389 11.193226 7.630133 0.000000 10 C 1.317277 1.358435 5.700699 9.875005 0.000000 11 C 2.201630 1.317293 5.650876 11.290224 2.085758 12 C 2.433798 3.601482 3.366849 10.030855 3.471655 13 C 3.305632 4.410726 2.974009 10.015561 4.294592 14 C 4.606165 5.896718 2.478251 10.049564 5.724323 15 C 5.736239 6.928384 3.180161 10.371213 6.777581 16 C 4.700067 6.425073 1.299651 8.886718 5.969926 17 C 6.022141 8.041945 2.302619 7.750612 7.334931 18 C 5.220503 7.349461 1.381457 6.858751 6.519446 19 C 8.197320 10.325083 6.490042 1.156967 9.032295 20 C 5.593985 7.830049 2.467059 5.385116 6.804919 21 C 6.492976 8.744634 3.729545 4.825998 7.658928 22 C 7.211508 9.455766 4.874417 3.504823 8.265274 23 C 7.140483 9.338239 5.087546 2.591572 8.098195 24 C 6.328983 8.483051 4.253432 3.507610 7.289284 25 C 5.503790 7.690004 2.874901 4.829174 6.601802 26 C 4.050866 4.386336 4.434728 11.359009 4.682106 27 C 4.430425 4.484040 5.200315 11.544825 4.808323 28 C 5.519227 5.071264 6.546334 12.862793 5.666562 29 C 6.209655 5.545330 7.213175 13.940846 6.346255 30 C 5.945852 5.462606 6.687021 13.797183 6.250855 31 C 4.933546 4.903439 5.360288 12.570249 5.467940 32 H 2.097509 2.150116 6.315314 9.561180 1.080775 33 H 3.230455 2.143938 6.154067 12.242503 3.145041 34 H 3.194606 4.962842 1.954985 8.166137 4.320053 35 H 5.088900 6.145365 3.317580 10.940940 6.150021 36 H 6.893534 8.936009 3.344480 7.700135 8.190951 37 H 6.857675 9.067770 4.065242 5.629720 8.050509 38 H 8.037316 10.262360 5.831500 3.484041 9.058656 39 H 6.592670 8.628214 4.893894 3.489332 7.430202 40 H 5.103013 7.180626 2.528650 5.643148 6.178398 41 H 4.216818 4.530056 4.953491 10.749846 4.598657 42 H 7.157310 6.272344 8.286093 14.944532 7.173404 43 H 6.738232 6.139890 7.440148 14.700162 7.020246 44 H 3.260382 3.963780 4.084714 10.963338 4.120309 45 H 2.509946 4.179084 2.754946 9.207338 3.738195 46 H 5.625183 6.938839 3.005952 9.654489 6.645689 47 H 6.630092 7.919586 3.470359 10.540730 7.734947 48 H 6.095047 6.952526 4.187812 11.337944 6.996835 11 12 13 14 15 11 C 0.000000 12 C 2.528560 0.000000 13 C 3.381726 1.552050 0.000000 14 C 4.801005 2.546414 1.563588 0.000000 15 C 5.892421 3.919386 2.561289 1.535077 0.000000 16 C 5.456926 2.975898 2.527186 1.506703 2.481809 17 C 7.230798 4.806055 4.827226 3.916556 4.667291 18 C 6.671078 4.391130 4.280477 3.673804 4.351474 19 C 10.335623 8.959388 8.936817 8.923726 9.274886 20 C 7.370565 5.364950 5.292796 4.938508 5.488147 21 C 8.349490 6.398326 6.529610 6.144812 6.774826 22 C 9.219743 7.474643 7.595398 7.342109 7.890789 23 C 9.218494 7.666764 7.632383 7.541534 7.939991 24 C 8.339766 6.829033 6.607469 6.601103 6.881225 25 C 7.373029 5.635601 5.354730 5.241043 5.571214 26 C 3.312615 2.514781 1.525455 2.537083 3.000086 27 C 3.714649 3.580262 2.535301 3.621697 3.665553 28 C 4.381061 4.715807 3.805709 4.765101 4.657535 29 C 4.702824 5.072902 4.347161 5.118507 5.098308 30 C 4.386230 4.384736 3.844006 4.416948 4.641191 31 C 3.696428 3.103797 2.557419 3.121843 3.619694 32 H 3.128812 4.457649 5.221320 6.625765 7.626304 33 H 1.080461 2.865989 3.582431 4.881283 5.917365 34 H 4.338538 2.647825 1.931250 2.503957 3.102260 35 H 4.929530 2.743652 2.164497 1.092102 2.154433 36 H 8.154879 5.767044 5.886573 4.952447 5.664150 37 H 8.592627 6.547392 6.815827 6.306752 7.048693 38 H 10.053673 8.333121 8.554828 8.272041 8.869256 39 H 8.586960 7.286928 6.950548 7.077840 7.223698 40 H 6.828273 5.151886 4.641476 4.617689 4.798596 41 H 3.987649 3.823193 2.730369 3.865667 3.818653 42 H 5.533429 6.119639 5.429925 6.168886 6.062119 43 H 5.039281 5.061248 4.689256 5.087771 5.352244 44 H 2.734923 1.090091 2.183895 2.822746 4.232964 45 H 3.301415 1.089497 2.177304 2.731815 4.177469 46 H 6.054653 4.216485 2.778085 2.167476 1.091063 47 H 6.849284 4.714024 3.512353 2.172936 1.092070 48 H 5.884360 4.246159 2.832775 2.175918 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432267 0.000000 18 C 2.228290 1.363563 0.000000 19 C 7.738906 6.607479 5.701798 0.000000 20 C 3.597827 2.533546 1.473749 4.228154 0.000000 21 C 4.718286 3.028634 2.501399 3.717462 1.398624 22 C 5.973396 4.403446 3.772190 2.452453 2.418863 23 C 6.320696 5.197982 4.267207 1.434607 2.793549 24 C 5.540486 4.933011 3.762727 2.453565 2.418297 25 C 4.158775 3.753366 2.486612 3.719387 1.397765 26 C 3.869799 6.254682 5.767837 10.308106 6.777374 27 C 4.880037 7.248860 6.573100 10.557992 7.394222 28 C 6.129728 8.535384 7.921575 11.895711 8.771838 29 C 6.575735 8.987825 8.559713 12.934496 9.560352 30 C 5.868041 8.212936 7.964298 12.740839 9.099157 31 C 4.528483 6.854965 6.612052 11.494023 7.768864 32 H 6.749783 7.925610 7.022721 8.812274 7.094907 33 H 5.745124 7.656573 7.228653 11.258868 8.076409 34 H 2.469056 4.220087 3.205820 7.110633 3.805716 35 H 2.119841 4.263620 4.330981 9.801664 5.703149 36 H 3.490543 1.079160 2.204011 6.596904 2.931522 37 H 4.821398 2.743644 2.723875 4.582665 2.157446 38 H 6.860610 5.068852 4.645557 2.670834 3.401872 39 H 6.182532 5.870360 4.631776 2.672964 3.401108 40 H 3.779423 4.020107 2.684693 4.592760 2.146745 41 H 4.903681 7.155062 6.305168 9.805959 6.940196 42 H 7.639316 10.053331 9.635582 13.953595 10.630612 43 H 6.506873 8.764903 8.657246 13.625782 9.866970 44 H 3.397963 5.168707 5.020260 9.876315 6.133889 45 H 2.560583 3.945873 3.543690 8.122059 4.482000 46 H 2.769937 4.798383 4.201919 8.595209 5.103479 47 H 2.685958 4.466521 4.389323 9.435854 5.581470 48 H 3.436688 5.699891 5.408041 10.257120 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.406069 1.397819 0.000000 24 C 2.782230 2.419635 1.396958 0.000000 25 C 2.408779 2.783381 2.406817 1.384572 0.000000 26 C 8.040776 9.082610 9.042458 7.942209 6.732903 27 C 8.717483 9.627792 9.390103 8.177055 7.091379 28 C 10.097663 11.009819 10.750476 9.516883 8.453571 29 C 10.848294 11.859486 11.726843 10.548862 9.405041 30 C 10.320673 11.430348 11.459356 10.376119 9.145242 31 C 8.965880 10.097850 10.185390 9.152771 7.891771 32 H 7.855343 8.292345 8.021995 7.270207 6.775981 33 H 9.084380 10.038595 10.092182 9.194414 8.148048 34 H 5.126596 6.014180 5.856791 4.743309 3.560607 35 H 6.797625 8.066517 8.396297 7.543809 6.170848 36 H 2.929252 4.245987 5.260027 5.268803 4.273161 37 H 1.084095 2.132288 3.383983 3.866091 3.395516 38 H 2.145861 1.083728 2.153244 3.400721 3.867077 39 H 3.866010 3.400918 2.152492 1.083791 2.146329 40 H 3.389081 3.866197 3.389396 2.141724 1.082834 41 H 8.282358 9.078399 8.709052 7.443368 6.458591 42 H 11.925353 12.925986 12.765298 11.567065 10.444422 43 H 11.040790 12.202608 12.315602 11.279354 10.016015 44 H 7.088642 8.242320 8.555142 7.784662 6.554456 45 H 5.413034 6.510550 6.810428 6.097464 4.912262 46 H 6.457304 7.444886 7.323636 6.168212 4.937886 47 H 6.777414 7.933202 8.086286 7.121966 5.809843 48 H 7.837658 8.941660 8.944148 7.835768 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392355 0.000000 28 C 2.402674 1.383934 0.000000 29 C 2.821813 2.426659 1.383223 0.000000 30 C 2.441282 2.784566 2.378606 1.389057 0.000000 31 C 1.392570 2.374983 2.714715 2.388969 1.381998 32 H 5.656073 5.649799 6.484300 7.252284 7.258110 33 H 3.142256 3.628004 4.034376 4.052349 3.612683 34 H 3.201434 3.615402 4.998387 5.879907 5.637571 35 H 2.759126 4.034339 4.986139 5.041242 4.089243 36 H 7.308598 8.324102 9.605186 10.027048 9.207962 37 H 8.336602 9.153350 10.518739 11.155016 10.503379 38 H 10.057771 10.648405 12.032013 12.851519 12.375982 39 H 8.169027 8.220628 9.508846 10.633822 10.602045 40 H 5.918759 6.161221 7.501742 8.503183 8.335727 41 H 2.144772 1.081311 2.144861 3.400463 3.865769 42 H 3.904638 3.400288 2.142736 1.083116 2.163871 43 H 3.406578 3.867338 3.376973 2.164269 1.083405 44 H 2.728254 3.972109 4.902410 4.956067 4.024084 45 H 3.460233 4.489843 5.708517 6.125539 5.417835 46 H 3.319301 3.650748 4.733152 5.439787 5.223249 47 H 4.010570 4.727236 5.639677 5.964291 5.413267 48 H 2.673710 3.195901 3.932210 4.244229 3.860133 31 32 33 34 35 31 C 0.000000 32 H 6.508922 0.000000 33 H 3.123910 4.158896 0.000000 34 H 4.436734 4.949437 4.922012 0.000000 35 H 2.822835 7.125411 4.808987 3.502706 0.000000 36 H 7.853002 8.730875 8.587347 5.259505 5.208026 37 H 9.127365 8.313453 9.263817 5.653839 6.806264 38 H 11.028401 9.041933 10.877134 7.035950 8.933808 39 H 9.453638 7.322949 9.464630 5.026071 8.083311 40 H 7.140211 6.422615 7.562302 2.777374 5.630887 41 H 3.363072 5.298581 4.172486 3.177022 4.518756 42 H 3.383899 8.037183 4.816722 6.932169 6.048040 43 H 2.131883 8.047608 4.132762 6.555904 4.557012 44 H 2.787707 5.156010 2.701677 3.637453 2.575864 45 H 4.093583 4.586315 3.795202 2.552122 3.022942 46 H 4.244860 7.387951 6.231117 2.675512 3.059594 47 H 4.434706 8.578448 6.846907 3.910613 2.518647 48 H 3.076705 7.890811 5.746205 3.774095 2.474201 36 37 38 39 40 36 H 0.000000 37 H 2.317915 0.000000 38 H 4.710087 2.458091 0.000000 39 H 6.280499 4.949834 4.294472 0.000000 40 H 4.741371 4.290162 4.949901 2.472457 0.000000 41 H 8.230995 8.829617 10.121240 7.384249 5.482768 42 H 11.088468 12.237411 13.923109 11.611378 9.522454 43 H 9.710520 11.139287 13.116190 11.558484 9.249232 44 H 6.064506 7.097074 9.047199 8.299685 6.115096 45 H 4.854390 5.511220 7.326724 6.669480 4.603225 46 H 5.806679 6.889554 8.470210 6.394031 4.056428 47 H 5.354138 6.961543 8.863339 7.540147 5.150241 48 H 6.693254 8.112043 9.930003 8.103299 5.716624 41 42 43 44 45 41 H 0.000000 42 H 4.282175 0.000000 43 H 4.948633 2.526712 0.000000 44 H 4.461831 5.954724 4.498882 0.000000 45 H 4.572678 7.183097 6.061528 1.771500 0.000000 46 H 3.491745 6.394714 6.057066 4.763877 4.402895 47 H 4.895635 6.878770 5.992248 4.923254 4.823502 48 H 3.557469 5.140362 4.555900 4.423717 4.740314 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771476 1.768873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307466 0.0724176 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4959739901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-3235.chk" B after Tr= -0.000081 -0.000058 0.000096 Rot= 1.000000 0.000003 -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 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 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 0.000001068 -0.000005026 0.000000198 2 9 0.000001627 0.000002256 -0.000002567 3 9 0.000003469 0.000000383 -0.000001968 4 8 -0.000000488 -0.000002549 -0.000004250 5 7 -0.000007605 0.000009393 -0.000000431 6 7 0.000006938 0.000001271 -0.000000211 7 7 0.000001497 0.000001181 0.000000360 8 7 -0.000006472 -0.000001742 -0.000001850 9 7 -0.000002756 0.000003178 -0.000002515 10 6 -0.000000840 -0.000003121 0.000004744 11 6 -0.000000134 -0.000006586 0.000003899 12 6 -0.000000443 -0.000010890 -0.000002903 13 6 -0.000004645 0.000010616 -0.000001956 14 6 0.000002941 -0.000004940 0.000002290 15 6 0.000002834 0.000003617 0.000002746 16 6 0.000010725 0.000000900 -0.000001068 17 6 -0.000001180 0.000003262 0.000000734 18 6 0.000000007 -0.000002671 0.000002033 19 6 0.000004662 -0.000007338 0.000004960 20 6 0.000000888 -0.000000751 0.000000700 21 6 -0.000000040 -0.000001131 -0.000006448 22 6 0.000003793 -0.000001773 -0.000003006 23 6 -0.000004147 0.000003092 -0.000000708 24 6 -0.000001612 0.000000837 0.000001552 25 6 -0.000003400 0.000001670 0.000002148 26 6 0.000000768 -0.000002169 0.000001818 27 6 0.000003041 -0.000000107 -0.000001844 28 6 -0.000006114 0.000000409 0.000007384 29 6 0.000003416 0.000002236 -0.000002382 30 6 0.000001825 -0.000000152 -0.000001191 31 6 -0.000003680 -0.000001667 0.000003904 32 1 0.000000327 0.000001763 0.000000305 33 1 -0.000000832 0.000001794 0.000000312 34 1 -0.000003759 0.000002981 -0.000000016 35 1 0.000000889 0.000000526 -0.000001650 36 1 -0.000000153 -0.000000330 0.000000079 37 1 -0.000001316 -0.000000713 0.000000142 38 1 -0.000000143 -0.000000892 -0.000000280 39 1 -0.000000452 -0.000000050 0.000000640 40 1 -0.000000297 -0.000000062 -0.000001006 41 1 0.000000346 0.000000803 -0.000000539 42 1 -0.000000089 0.000000651 0.000000913 43 1 0.000000066 0.000000343 -0.000000422 44 1 -0.000001564 0.000001689 -0.000002499 45 1 0.000001844 0.000000899 0.000001733 46 1 -0.000000408 0.000000289 -0.000000903 47 1 -0.000001303 -0.000001649 -0.000000411 48 1 0.000000901 0.000000269 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010890 RMS 0.000003097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008673 RMS 0.000001842 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= -2.22D-08 DEPred=-2.31D-08 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.09D-03 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00275 0.00337 0.00776 0.00974 Eigenvalues --- 0.01047 0.01117 0.01286 0.01546 0.01639 Eigenvalues --- 0.01811 0.01881 0.02001 0.02102 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02216 Eigenvalues --- 0.02224 0.02237 0.02242 0.02248 0.02263 Eigenvalues --- 0.02269 0.02273 0.02291 0.02298 0.02304 Eigenvalues --- 0.02385 0.02470 0.02517 0.02562 0.03188 Eigenvalues --- 0.04337 0.04408 0.04605 0.05099 0.05432 Eigenvalues --- 0.05513 0.05613 0.05855 0.06016 0.06565 Eigenvalues --- 0.06999 0.08166 0.08319 0.09564 0.12689 Eigenvalues --- 0.15062 0.15699 0.15972 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16014 0.16024 0.16088 0.16719 0.17081 Eigenvalues --- 0.18711 0.19139 0.20404 0.22022 0.22304 Eigenvalues --- 0.22327 0.22958 0.23071 0.23485 0.23603 Eigenvalues --- 0.24014 0.24388 0.24742 0.24836 0.24990 Eigenvalues --- 0.24994 0.25053 0.25172 0.25852 0.25913 Eigenvalues --- 0.26673 0.27832 0.28856 0.29556 0.30411 Eigenvalues --- 0.30779 0.32443 0.33235 0.34524 0.34657 Eigenvalues --- 0.34702 0.34735 0.34985 0.35044 0.35434 Eigenvalues --- 0.35496 0.35531 0.35534 0.35579 0.35621 Eigenvalues --- 0.35667 0.35839 0.35934 0.36099 0.36275 Eigenvalues --- 0.38070 0.39468 0.40464 0.42203 0.42785 Eigenvalues --- 0.43359 0.43558 0.45411 0.46088 0.46859 Eigenvalues --- 0.47002 0.47071 0.47255 0.47294 0.47638 Eigenvalues --- 0.48074 0.48561 0.48946 0.50741 0.52378 Eigenvalues --- 0.52567 0.53102 0.53928 0.55895 0.60121 Eigenvalues --- 0.64414 0.65523 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.58032685D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09587 0.07171 -0.06252 -0.11452 -0.01830 RFO-DIIS coefs: -0.00019 0.02749 0.00687 -0.00453 -0.00187 Iteration 1 RMS(Cart)= 0.00020850 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28146 0.00000 0.00001 0.00000 0.00001 3.28147 R2 3.24900 -0.00000 -0.00000 -0.00001 -0.00001 3.24900 R3 2.56676 -0.00000 -0.00000 -0.00000 -0.00001 2.56675 R4 2.53935 0.00000 0.00000 0.00001 0.00001 2.53936 R5 2.65467 -0.00000 0.00002 -0.00002 -0.00000 2.65466 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55507 0.00001 -0.00001 0.00003 0.00001 2.55509 R8 2.54217 -0.00000 0.00001 -0.00002 -0.00001 2.54216 R9 2.73407 0.00000 0.00001 0.00001 0.00001 2.73408 R10 2.48929 -0.00000 -0.00001 -0.00000 -0.00001 2.48929 R11 2.56707 0.00000 0.00001 -0.00000 0.00001 2.56708 R12 2.48932 0.00000 -0.00002 0.00002 0.00001 2.48933 R13 2.45599 -0.00000 0.00000 -0.00001 -0.00001 2.45598 R14 2.61057 0.00000 -0.00001 0.00001 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00001 0.00001 0.00000 2.04237 R17 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93295 -0.00000 -0.00000 -0.00000 -0.00001 2.93294 R19 2.05997 0.00000 -0.00000 0.00001 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00001 -0.00001 0.00000 2.95476 R22 2.88269 -0.00000 -0.00001 -0.00000 -0.00002 2.88268 R23 2.90087 -0.00000 -0.00001 -0.00001 -0.00002 2.90086 R24 2.84726 0.00000 -0.00002 0.00002 0.00000 2.84726 R25 2.06377 0.00000 -0.00000 0.00000 -0.00000 2.06377 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00001 -0.00001 -0.00000 2.78498 R32 2.71101 0.00000 -0.00000 0.00001 0.00001 2.71102 R33 2.64302 -0.00000 -0.00000 -0.00001 -0.00001 2.64301 R34 2.64139 -0.00000 0.00000 -0.00001 -0.00001 2.64139 R35 2.61456 0.00000 0.00001 0.00000 0.00001 2.61457 R36 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64150 -0.00000 -0.00000 -0.00001 -0.00001 2.64148 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63987 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00001 -0.00000 0.00000 2.61647 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63117 0.00000 0.00000 0.00000 0.00000 2.63117 R44 2.63158 0.00000 -0.00001 0.00001 0.00000 2.63158 R45 2.61526 -0.00000 -0.00000 -0.00001 -0.00001 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62494 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00001 2.61161 R51 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 -0.00002 0.00003 0.00001 1.56152 A2 1.86885 -0.00001 0.00005 -0.00009 -0.00004 1.86881 A3 1.90967 -0.00000 0.00003 -0.00004 -0.00001 1.90966 A4 2.10796 -0.00000 -0.00005 0.00003 -0.00002 2.10794 A5 2.26507 0.00000 0.00002 0.00001 0.00003 2.26510 A6 1.78996 0.00000 -0.00005 0.00006 0.00001 1.78998 A7 1.78758 0.00000 -0.00004 0.00004 0.00000 1.78758 A8 1.96157 0.00000 -0.00001 0.00002 0.00001 1.96158 A9 2.00812 -0.00000 0.00006 -0.00006 -0.00001 2.00811 A10 2.12408 0.00000 -0.00003 0.00004 0.00002 2.12410 A11 2.15096 -0.00000 -0.00003 0.00002 -0.00001 2.15095 A12 1.92944 0.00000 0.00001 0.00000 0.00001 1.92944 A13 2.14561 -0.00000 -0.00001 -0.00000 -0.00001 2.14560 A14 2.20811 -0.00000 -0.00000 0.00000 0.00000 2.20811 A15 1.96768 0.00001 0.00001 0.00001 0.00002 1.96769 A16 1.90193 -0.00000 0.00001 -0.00001 0.00000 1.90193 A17 1.85343 -0.00000 -0.00002 -0.00002 -0.00004 1.85339 A18 1.92456 -0.00000 0.00001 -0.00001 -0.00000 1.92456 A19 1.91612 -0.00000 -0.00001 0.00002 0.00001 1.91613 A20 1.89778 0.00000 0.00000 0.00001 0.00001 1.89779 A21 1.91800 0.00000 -0.00001 0.00001 0.00000 1.91800 A22 1.92453 -0.00000 -0.00001 -0.00004 -0.00005 1.92448 A23 1.86728 -0.00000 0.00002 -0.00004 -0.00002 1.86726 A24 1.91341 -0.00000 -0.00000 0.00001 0.00001 1.91342 A25 1.91284 0.00000 -0.00000 0.00004 0.00003 1.91288 A26 1.92733 0.00000 0.00001 0.00002 0.00003 1.92736 A27 1.94594 0.00000 0.00000 -0.00000 -0.00000 1.94594 A28 1.93349 0.00000 -0.00007 0.00006 -0.00000 1.93349 A29 1.88256 -0.00000 0.00004 -0.00005 -0.00001 1.88255 A30 1.90853 -0.00000 0.00002 -0.00001 0.00001 1.90854 A31 1.90267 0.00000 0.00001 -0.00001 -0.00001 1.90266 A32 1.88941 0.00000 -0.00000 0.00001 0.00000 1.88941 A33 1.92158 0.00000 0.00003 -0.00001 0.00002 1.92160 A34 1.92808 0.00000 -0.00001 0.00001 -0.00000 1.92807 A35 1.93305 -0.00000 -0.00002 0.00001 -0.00001 1.93304 A36 1.89707 -0.00000 0.00000 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0.00000 -0.00001 -0.00000 2.07428 A74 2.13896 0.00000 -0.00000 0.00001 0.00001 2.13896 A75 2.06271 -0.00000 0.00000 -0.00001 -0.00001 2.06270 A76 2.09697 0.00000 -0.00000 0.00001 0.00001 2.09698 A77 2.12350 0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 -0.00000 0.00001 0.00001 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00001 2.12376 A80 2.08056 -0.00000 0.00000 -0.00000 0.00000 2.08056 A81 2.07892 0.00000 -0.00000 0.00001 0.00001 2.07894 A82 2.05305 -0.00000 0.00000 -0.00001 -0.00001 2.05305 A83 2.15120 -0.00000 -0.00000 -0.00000 -0.00001 2.15120 A84 3.14022 -0.00000 -0.00002 0.00001 -0.00001 3.14021 A85 3.14351 -0.00000 -0.00004 -0.00002 -0.00006 3.14345 D1 -0.00051 0.00000 0.00000 0.00006 0.00006 -0.00045 D2 3.11400 0.00000 0.00004 -0.00002 0.00002 3.11403 D3 0.00715 -0.00000 -0.00002 -0.00004 -0.00005 0.00710 D4 -3.11257 -0.00000 -0.00001 -0.00002 -0.00003 -3.11260 D5 1.22833 -0.00000 -0.00008 -0.00003 -0.00011 1.22823 D6 -0.88286 0.00000 -0.00006 -0.00002 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-0.00003 -0.00001 -0.00021 D116 3.14062 -0.00000 0.00001 -0.00000 0.00000 3.14062 D117 -0.00026 0.00000 -0.00002 0.00003 0.00001 -0.00025 D118 -3.14104 0.00000 -0.00002 0.00002 0.00000 -3.14104 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00001 0.00133 D121 3.13854 -0.00000 -0.00001 -0.00002 -0.00003 3.13851 D122 0.00022 -0.00000 -0.00001 0.00000 -0.00000 0.00021 D123 -0.00384 -0.00000 -0.00001 -0.00002 -0.00002 -0.00386 D124 3.14102 0.00000 -0.00000 0.00001 0.00000 3.14103 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001193 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-3.690482D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928179 6.666260 2 9 0 -2.012186 10.806860 2.820574 3 9 0 2.347941 9.408442 -0.072972 4 8 0 1.087427 8.426247 4.446867 5 7 0 1.127584 11.186022 5.097330 6 7 0 2.117536 10.906655 5.974888 7 7 0 2.737490 12.579298 4.591353 8 7 0 -0.486996 7.382593 6.488797 9 7 0 3.761121 4.252922 12.000383 10 6 0 3.055560 11.765325 5.631370 11 6 0 1.519879 12.182326 4.282962 12 6 0 -0.105088 10.428586 5.106115 13 6 0 -0.056514 9.192658 4.168583 14 6 0 -1.346599 8.331775 4.367009 15 6 0 -1.353514 7.107204 3.441369 16 6 0 -1.470721 7.876686 5.797969 17 6 0 -2.190339 7.235942 8.031255 18 6 0 -0.870721 7.018971 7.765105 19 6 0 2.981848 4.724110 11.286740 20 6 0 0.123811 6.437857 8.684422 21 6 0 -0.112096 6.381433 10.061847 22 6 0 0.818662 5.818892 10.917124 23 6 0 2.013445 5.306835 10.403146 24 6 0 2.264143 5.366597 9.030169 25 6 0 1.324642 5.928318 8.182317 26 6 0 0.057976 9.654089 2.719114 27 6 0 1.168226 9.311420 1.951924 28 6 0 1.265852 9.754762 0.644570 29 6 0 0.293947 10.539192 0.050114 30 6 0 -0.818806 10.888960 0.804379 31 6 0 -0.913324 10.444073 2.109397 32 1 0 4.001298 11.811915 6.152414 33 1 0 0.892740 12.581564 3.498932 34 1 0 0.947381 8.008179 5.316980 35 1 0 -2.208193 8.960343 4.131967 36 1 0 -2.740249 7.011880 8.932355 37 1 0 -1.024253 6.796292 10.475519 38 1 0 0.630105 5.780976 11.983648 39 1 0 3.191873 4.970916 8.633494 40 1 0 1.514248 5.970430 7.117044 41 1 0 1.950668 8.702634 2.383661 42 1 0 0.410662 10.865325 -0.976119 43 1 0 -1.614062 11.500593 0.395431 44 1 0 -0.927005 11.085936 4.822130 45 1 0 -0.255472 10.104956 6.135509 46 1 0 -0.463323 6.500772 3.615194 47 1 0 -2.237201 6.493022 3.627121 48 1 0 -1.365114 7.414047 2.394202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899032 0.000000 3 F 8.713651 5.416538 0.000000 4 O 4.654684 4.233172 4.794012 0.000000 5 N 5.467648 3.896862 5.601882 2.835678 0.000000 6 N 5.938808 5.197524 6.234929 3.090048 1.352094 7 N 7.652138 5.369973 5.653495 4.471176 2.188384 8 N 2.551977 5.244776 7.429518 2.781635 4.359945 9 N 9.344381 12.670993 13.203877 9.034427 10.131907 10 C 7.221220 5.873779 6.212498 4.052905 2.082759 11 C 6.630961 4.062753 5.230132 3.784443 1.345255 12 C 4.112750 3.000635 5.820738 2.421995 1.446813 13 C 4.043137 2.871834 4.880446 1.404788 2.497631 14 C 2.845475 2.993412 5.875566 2.437167 3.847294 15 C 3.701183 3.808766 5.598844 2.951117 5.053198 16 C 1.736481 4.212361 7.169128 2.944760 4.265418 17 C 1.719294 6.319367 9.539090 5.000841 5.934615 18 C 2.540947 6.332411 8.803681 4.101886 5.336156 19 C 8.190408 11.559247 12.303977 8.004905 9.138019 20 C 3.986009 7.618096 9.511208 4.779029 6.034887 21 C 4.702222 8.696596 10.859517 6.094925 7.019068 22 C 6.074581 9.922079 11.662151 6.981029 7.922848 23 C 6.760683 10.195655 11.255404 6.787157 7.968769 24 C 6.291597 9.297447 9.960457 5.634960 7.115103 25 C 4.977263 7.980156 9.017106 4.499945 6.099134 26 C 5.267776 2.371654 3.619396 2.356374 3.024366 27 C 6.425996 3.620209 2.345494 2.648548 3.661880 28 C 7.587523 4.072768 1.343771 4.031657 4.679177 29 C 7.827384 3.614602 2.347900 4.942225 5.156329 30 C 6.911672 2.344342 3.604159 4.792327 4.722934 31 C 5.598182 1.358265 4.058463 3.679455 3.693716 32 H 7.999830 6.947897 6.875005 4.781452 3.124608 33 H 6.828975 3.471071 4.994478 4.266514 2.134846 34 H 4.147458 4.777415 5.742289 0.975443 3.190518 35 H 2.841465 2.273279 6.216161 3.353435 4.124679 36 H 2.455455 7.230893 10.617396 6.063921 6.862289 37 H 4.426257 8.698210 11.378299 6.592465 7.268085 38 H 6.772895 10.779756 12.707145 8.000604 8.768317 39 H 7.115408 9.743229 9.808486 5.822014 7.442667 40 H 4.917029 7.367934 8.013195 3.652815 5.606349 41 H 6.571857 4.508090 2.586703 2.253530 3.769441 42 H 8.859251 4.504274 2.586742 5.984638 6.124018 43 H 7.343971 2.553642 4.504883 5.758801 5.451920 44 H 4.190583 2.293846 6.123829 3.357485 2.075353 45 H 3.522573 3.816740 6.768170 2.733670 2.039452 46 H 4.200978 4.644653 5.473602 2.608440 5.165199 47 H 3.440697 4.394354 6.573727 3.932237 5.958820 48 H 4.593712 3.480184 4.883783 3.354541 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257487 0.000000 8 N 4.412108 6.403385 0.000000 9 N 9.125794 11.192411 7.630132 0.000000 10 C 1.317273 1.358438 5.700283 9.874125 0.000000 11 C 2.201623 1.317296 5.650725 11.289694 2.085764 12 C 2.433798 3.601498 3.366859 10.030819 3.471666 13 C 3.305604 4.410728 2.974061 10.015609 4.294574 14 C 4.606030 5.896741 2.478275 10.049589 5.724236 15 C 5.736091 6.928390 3.180175 10.371265 6.777472 16 C 4.699745 6.424913 1.299649 8.886719 5.969631 17 C 6.021674 8.041633 2.302621 7.750629 7.334454 18 C 5.220023 7.349089 1.381459 6.858758 6.518925 19 C 8.196747 10.324334 6.490043 1.156967 9.031464 20 C 5.593448 7.829548 2.467059 5.385124 6.804278 21 C 6.492467 8.744139 3.729552 4.826002 7.658294 22 C 7.210971 9.455177 4.874422 3.504822 8.264562 23 C 7.139908 9.337553 5.087544 2.591577 8.097404 24 C 6.328386 8.482346 4.253419 3.507618 7.288477 25 C 5.503205 7.689388 2.874884 4.829183 6.601065 26 C 4.051022 4.386561 4.434772 11.359043 4.682314 27 C 4.430599 4.484217 5.200322 11.544827 4.808535 28 C 5.519468 5.071570 6.546346 12.862780 5.666886 29 C 6.209948 5.545790 7.213226 13.940854 6.346679 30 C 5.946140 5.463118 6.687100 13.797218 6.251286 31 C 4.933773 4.903849 5.360369 12.570298 5.468276 32 H 2.097516 2.150115 6.314811 9.560063 1.080776 33 H 3.230450 2.143943 6.154045 12.242082 3.145049 34 H 3.194255 4.962474 1.954980 8.166209 4.319653 35 H 5.088852 6.145538 3.317599 10.940954 6.150059 36 H 6.893036 8.935662 3.344481 7.700159 8.190430 37 H 6.857230 9.067374 4.065262 5.629720 8.049966 38 H 8.036804 10.261786 5.831507 3.484034 9.057963 39 H 6.592069 8.627447 4.893872 3.489341 7.429355 40 H 5.102430 7.180011 2.528611 5.643161 6.177676 41 H 4.216926 4.530068 4.953469 10.749838 4.598747 42 H 7.157627 6.272844 8.286144 14.944532 7.173869 43 H 6.738541 6.140470 7.440249 14.700212 7.020720 44 H 3.260402 3.963825 4.084867 10.963390 4.120348 45 H 2.509918 4.179067 2.754937 9.207392 3.738170 46 H 5.625015 6.938773 3.005954 9.654540 6.645527 47 H 6.629924 7.919598 3.470410 10.540846 7.734825 48 H 6.094955 6.952600 4.187815 11.337977 6.996802 11 12 13 14 15 11 C 0.000000 12 C 2.528577 0.000000 13 C 3.381747 1.552045 0.000000 14 C 4.801094 2.546417 1.563589 0.000000 15 C 5.892498 3.919379 2.561283 1.535068 0.000000 16 C 5.456874 2.975871 2.527184 1.506704 2.481815 17 C 7.230638 4.806005 4.827233 3.916560 4.667323 18 C 6.670871 4.391115 4.280516 3.673822 4.351502 19 C 10.335146 8.959371 8.936874 8.923753 9.274931 20 C 7.370263 5.364941 5.292848 4.938530 5.488180 21 C 8.349204 6.398342 6.529673 6.144836 6.774850 22 C 9.219388 7.474652 7.595462 7.342135 7.890819 23 C 9.218061 7.666750 7.632439 7.541559 7.940030 24 C 8.339308 6.828996 6.607511 6.601121 6.881267 25 C 7.372632 5.635562 5.354771 5.241060 5.571255 26 C 3.312818 2.514799 1.525447 2.537106 3.000097 27 C 3.714768 3.580267 2.535286 3.621697 3.665540 28 C 4.381267 4.715814 3.805691 4.765118 4.657545 29 C 4.703170 5.072929 4.347156 5.118561 5.098360 30 C 4.386660 4.384777 3.844008 4.417023 4.641261 31 C 3.696808 3.103837 2.557422 3.121913 3.619753 32 H 3.128817 4.457662 5.221296 6.625635 7.626145 33 H 1.080462 2.866010 3.582485 4.881486 5.917566 34 H 4.338254 2.647739 1.931220 2.503898 3.102224 35 H 4.929756 2.743675 2.164494 1.092101 2.154421 36 H 8.154695 5.766980 5.886573 4.952450 5.664190 37 H 8.592423 6.547436 6.815903 6.306783 7.048713 38 H 10.053334 8.333141 8.554896 8.272068 8.869281 39 H 8.586450 7.286873 6.950579 7.077853 7.223741 40 H 6.827862 5.151819 4.641494 4.617693 4.798635 41 H 3.987629 3.823193 2.730357 3.865641 3.818607 42 H 5.533786 6.119666 5.429920 6.168943 6.062177 43 H 5.039766 5.061299 4.689264 5.087866 5.352335 44 H 2.734961 1.090094 2.183891 2.822870 4.233052 45 H 3.301404 1.089497 2.177308 2.731724 4.177392 46 H 6.054673 4.216504 2.778126 2.167482 1.091061 47 H 6.849376 4.714021 3.512351 2.172929 1.092074 48 H 5.884478 4.246126 2.832723 2.175900 1.091259 16 17 18 19 20 16 C 0.000000 17 C 2.432277 0.000000 18 C 2.228295 1.363562 0.000000 19 C 7.738909 6.607495 5.701805 0.000000 20 C 3.597829 2.533545 1.473747 4.228163 0.000000 21 C 4.718294 3.028626 2.501397 3.717468 1.398619 22 C 5.973403 4.403448 3.772192 2.452455 2.418863 23 C 6.320696 5.197991 4.267210 1.434611 2.793553 24 C 5.540476 4.933019 3.762725 2.453569 2.418297 25 C 4.158763 3.753370 2.486606 3.719393 1.397761 26 C 3.869809 6.254694 5.767873 10.308149 6.777417 27 C 4.880017 7.248851 6.573105 10.558003 7.394234 28 C 6.129724 8.535387 7.921586 11.895709 8.771849 29 C 6.575776 8.987867 8.559760 12.934517 9.560396 30 C 5.868111 8.213000 7.964371 12.740888 9.099226 31 C 4.528546 6.855018 6.612123 11.494083 7.768936 32 H 6.749419 7.925020 7.022084 8.811218 7.094115 33 H 5.745206 7.656566 7.228587 11.258504 8.076243 34 H 2.468979 4.220062 3.205830 7.110710 3.805764 35 H 2.119844 4.263605 4.330987 9.801681 5.703159 36 H 3.490554 1.079160 2.204009 6.596924 2.931520 37 H 4.821417 2.743624 2.723876 4.582669 2.157442 38 H 6.860619 5.068849 4.645558 2.670831 3.401870 39 H 6.182515 5.870369 4.631771 2.672964 3.401105 40 H 3.779393 4.020107 2.684679 4.592769 2.146736 41 H 4.903630 7.155029 6.305149 9.805957 6.940188 42 H 7.639361 10.053378 9.635631 13.953609 10.630654 43 H 6.506970 8.764996 8.657343 13.625847 9.867060 44 H 3.398113 5.168844 5.020406 9.876393 6.134016 45 H 2.560459 3.945732 3.543645 8.122125 4.482011 46 H 2.769927 4.798401 4.201935 8.595251 5.103504 47 H 2.686000 4.466601 4.389397 9.435957 5.581551 48 H 3.436687 5.699920 5.408060 10.257147 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782223 2.419625 1.396956 0.000000 25 C 2.408768 2.783372 2.406818 1.384574 0.000000 26 C 8.040829 9.082663 9.042501 7.942240 6.732935 27 C 8.717506 9.627812 9.390115 8.177054 7.091379 28 C 10.097683 11.009834 10.750477 9.516872 8.453565 29 C 10.848347 11.859531 11.726871 10.548876 9.405063 30 C 10.320753 11.430420 11.459410 10.376159 9.145289 31 C 8.965961 10.097927 10.185453 9.152821 7.891824 32 H 7.854542 8.291439 8.020995 7.269203 6.775081 33 H 9.084227 10.038367 10.091870 9.194078 8.147780 34 H 5.126652 6.014247 5.856862 4.743373 3.560661 35 H 6.797637 8.066531 8.396310 7.543817 6.170853 36 H 2.929232 4.245984 5.260039 5.268820 4.273172 37 H 1.084095 2.132290 3.383981 3.866085 3.395506 38 H 2.145863 1.083727 2.153236 3.400710 3.867067 39 H 3.866001 3.400906 2.152487 1.083789 2.146330 40 H 3.389068 3.866189 3.389398 2.141729 1.082835 41 H 8.282361 9.078403 8.709049 7.443351 6.458572 42 H 11.925404 12.926027 12.765320 11.567074 10.444441 43 H 11.040892 12.202701 12.315673 11.279409 10.016079 44 H 7.088798 8.242455 8.555232 7.784719 6.554525 45 H 5.413069 6.510603 6.810483 6.097505 4.912280 46 H 6.457316 7.444906 7.323670 6.168255 4.937928 47 H 6.777479 7.933278 8.086380 7.122068 5.809942 48 H 7.837674 8.941678 8.944171 7.835791 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392357 0.000000 28 C 2.402672 1.383928 0.000000 29 C 2.821817 2.426658 1.383223 0.000000 30 C 2.441282 2.784562 2.378601 1.389055 0.000000 31 C 1.392570 2.374985 2.714715 2.388975 1.382002 32 H 5.656284 5.650035 6.484666 7.252747 7.258562 33 H 3.142460 3.628081 4.034527 4.052676 3.613159 34 H 3.201401 3.615358 4.998339 5.879871 5.637542 35 H 2.759159 4.034359 4.986184 5.041329 4.089352 36 H 7.308604 8.324090 9.605188 10.027087 9.208022 37 H 8.336669 9.153388 10.518778 11.155090 10.503480 38 H 10.057829 10.648432 12.032034 12.851570 12.376061 39 H 8.169046 8.220615 9.508820 10.633818 10.602067 40 H 5.918772 6.161202 7.501719 8.503189 8.335755 41 H 2.144780 1.081311 2.144851 3.400457 3.865765 42 H 3.904641 3.400288 2.142739 1.083115 2.163868 43 H 3.406580 3.867334 3.376966 2.164264 1.083405 44 H 2.728196 3.972026 4.902312 4.955986 4.024032 45 H 3.460244 4.489878 5.708544 6.125557 5.417836 46 H 3.319356 3.650776 4.733192 5.439862 5.223337 47 H 4.010568 4.727217 5.639675 5.964325 5.413315 48 H 2.673676 3.195848 3.932193 4.244262 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509262 0.000000 33 H 3.124347 4.158901 0.000000 34 H 4.436709 4.949017 4.921802 0.000000 35 H 2.822929 7.125408 4.809341 3.502644 0.000000 36 H 7.853047 8.730227 8.587320 5.259483 5.208005 37 H 9.127464 8.312754 9.263747 5.653896 6.806283 38 H 11.028484 9.041043 10.876919 7.036018 8.933823 39 H 9.453673 7.321899 9.464233 5.026130 8.083315 40 H 7.140246 6.421750 7.562017 2.777407 5.630882 41 H 3.363077 5.298699 4.172426 3.176982 4.518751 42 H 3.383904 8.037703 4.817048 6.932131 6.048132 43 H 2.131889 8.048108 4.133313 6.555882 4.557144 44 H 2.787669 5.156052 2.701709 3.637415 2.576027 45 H 4.093573 4.586294 3.795197 2.552120 3.022819 46 H 4.244944 7.387731 6.231249 2.675526 3.059594 47 H 4.434742 8.578263 6.847138 3.910612 2.518607 48 H 3.076733 7.890740 5.746439 3.774024 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317860 0.000000 38 H 4.710074 2.458092 0.000000 39 H 6.280520 4.949825 4.294460 0.000000 40 H 4.741383 4.290150 4.949892 2.472464 0.000000 41 H 8.230963 8.829636 10.121251 7.384221 5.482729 42 H 11.088514 12.237485 13.923157 11.611367 9.522457 43 H 9.710608 11.139412 13.116290 11.558520 9.249276 44 H 6.064629 7.097275 9.047349 8.299706 6.115124 45 H 4.854233 5.511259 7.326785 6.669519 4.603219 46 H 5.806705 6.889560 8.470224 6.394079 4.056476 47 H 5.354230 6.961593 8.863408 7.540254 5.150343 48 H 6.693294 8.112059 9.930020 8.103320 5.716642 41 42 43 44 45 41 H 0.000000 42 H 4.282169 0.000000 43 H 4.948630 2.526702 0.000000 44 H 4.461756 5.954638 4.498851 0.000000 45 H 4.572737 7.183115 6.061523 1.771508 0.000000 46 H 3.491737 6.394790 6.057169 4.763972 4.402878 47 H 4.895592 6.878810 5.992319 4.923365 4.823414 48 H 3.557384 5.140405 4.555976 4.423748 4.740219 46 47 48 46 H 0.000000 47 H 1.773935 0.000000 48 H 1.771475 1.768873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307458 0.0724191 0.0654060 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4963906322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000051 -0.000020 0.000022 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 0.000000553 0.000000527 2 9 0.000001073 -0.000001236 0.000001158 3 9 0.000000945 0.000000779 -0.000000329 4 8 0.000001480 -0.000001963 0.000002383 5 7 -0.000000026 0.000001705 -0.000000612 6 7 0.000000763 -0.000001012 0.000003960 7 7 -0.000001321 0.000000836 0.000000051 8 7 -0.000002431 0.000001821 -0.000002483 9 7 -0.000002892 0.000000584 -0.000002447 10 6 -0.000003699 -0.000000963 -0.000002100 11 6 -0.000000513 -0.000001465 0.000002479 12 6 0.000001636 -0.000001864 -0.000001244 13 6 -0.000001158 0.000001483 -0.000000456 14 6 0.000004689 0.000001568 0.000001323 15 6 -0.000001633 0.000000832 0.000000452 16 6 0.000000068 -0.000004635 0.000000676 17 6 -0.000001346 -0.000000584 -0.000000912 18 6 0.000000640 -0.000000477 0.000000217 19 6 0.000002896 -0.000001671 0.000003251 20 6 0.000000189 -0.000000019 -0.000000660 21 6 0.000000401 -0.000001650 -0.000000261 22 6 -0.000001490 0.000000383 -0.000002598 23 6 -0.000000385 -0.000000517 -0.000000388 24 6 -0.000002826 0.000001212 -0.000000869 25 6 0.000001379 -0.000000418 0.000000173 26 6 -0.000000377 0.000001954 0.000000095 27 6 0.000003001 -0.000000962 -0.000000787 28 6 -0.000002050 0.000000922 0.000001828 29 6 0.000002215 0.000001076 -0.000001737 30 6 0.000001234 -0.000000264 0.000000892 31 6 -0.000000719 0.000001505 -0.000000138 32 1 -0.000000500 0.000000575 0.000000668 33 1 0.000000257 0.000001051 -0.000000438 34 1 0.000002299 -0.000001245 0.000000835 35 1 -0.000001459 0.000001660 -0.000000998 36 1 -0.000000557 -0.000000701 -0.000000515 37 1 -0.000000807 -0.000000678 0.000000496 38 1 -0.000000797 -0.000000736 0.000000356 39 1 0.000000589 -0.000000343 -0.000000307 40 1 0.000000570 -0.000000158 -0.000000268 41 1 -0.000000459 0.000001516 -0.000000003 42 1 0.000000337 0.000000599 0.000000756 43 1 -0.000000268 0.000000421 0.000000253 44 1 -0.000001015 0.000000781 -0.000000991 45 1 -0.000000738 0.000000223 0.000000935 46 1 0.000000817 0.000000700 -0.000000160 47 1 0.000000732 -0.000000537 -0.000000642 48 1 0.000000863 -0.000000641 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004689 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005417 RMS 0.000001137 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= -2.29D-09 DEPred=-3.69D-09 R= 6.21D-01 Trust test= 6.21D-01 RLast= 7.69D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00296 0.00338 0.00780 0.00930 Eigenvalues --- 0.00990 0.01129 0.01272 0.01509 0.01641 Eigenvalues --- 0.01812 0.01884 0.02006 0.02111 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02215 Eigenvalues --- 0.02224 0.02238 0.02242 0.02249 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02302 0.02307 Eigenvalues --- 0.02386 0.02471 0.02525 0.02568 0.03185 Eigenvalues --- 0.04337 0.04571 0.04770 0.05114 0.05423 Eigenvalues --- 0.05550 0.05614 0.05917 0.06377 0.06536 Eigenvalues --- 0.06988 0.08270 0.08337 0.09532 0.12655 Eigenvalues --- 0.15506 0.15731 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16022 0.16040 0.16209 0.16942 0.17302 Eigenvalues --- 0.18653 0.19283 0.20527 0.22019 0.22272 Eigenvalues --- 0.22339 0.22972 0.23397 0.23502 0.23687 Eigenvalues --- 0.23959 0.24401 0.24763 0.24859 0.24991 Eigenvalues --- 0.24994 0.25107 0.25173 0.25783 0.25885 Eigenvalues --- 0.27325 0.28764 0.29089 0.29587 0.30375 Eigenvalues --- 0.30817 0.32276 0.33324 0.34556 0.34691 Eigenvalues --- 0.34711 0.34790 0.34971 0.35056 0.35438 Eigenvalues --- 0.35491 0.35533 0.35559 0.35586 0.35626 Eigenvalues --- 0.35665 0.35881 0.35934 0.36095 0.36256 Eigenvalues --- 0.38300 0.39414 0.40404 0.42201 0.42780 Eigenvalues --- 0.43301 0.43541 0.46042 0.46086 0.46821 Eigenvalues --- 0.47059 0.47080 0.47190 0.47336 0.47860 Eigenvalues --- 0.48203 0.48567 0.49312 0.51016 0.52346 Eigenvalues --- 0.52530 0.53082 0.53952 0.55891 0.60027 Eigenvalues --- 0.65126 0.65526 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.01494795D-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: 0.81265 0.18735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24900 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65466 0.00001 0.00000 0.00001 0.00001 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73408 -0.00000 -0.00000 -0.00000 -0.00000 2.73408 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48928 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48932 R13 2.45598 -0.00000 0.00000 -0.00001 -0.00001 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93294 -0.00000 0.00000 -0.00001 -0.00001 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95476 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 -0.00000 0.00001 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64138 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04806 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63117 0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.86881 0.00000 0.00001 0.00001 0.00001 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00001 1.90967 A4 2.10794 0.00000 0.00000 -0.00000 0.00000 2.10794 A5 2.26510 -0.00000 -0.00000 -0.00000 -0.00001 2.26509 A6 1.78998 -0.00000 -0.00000 -0.00001 -0.00001 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00001 1.78757 A8 1.96158 0.00000 -0.00000 0.00000 0.00000 1.96158 A9 2.00811 0.00000 0.00000 0.00001 0.00001 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00001 -0.00001 2.15094 A12 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14560 0.00000 0.00000 0.00000 0.00001 2.14561 A14 2.20811 -0.00000 -0.00000 -0.00001 -0.00001 2.20811 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90193 -0.00000 -0.00000 -0.00001 -0.00001 1.90192 A17 1.85339 0.00000 0.00001 -0.00000 0.00001 1.85340 A18 1.92456 -0.00000 0.00000 -0.00001 -0.00001 1.92455 A19 1.91613 0.00000 -0.00000 0.00001 0.00001 1.91615 A20 1.89779 -0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91800 0.00000 -0.00000 0.00001 0.00001 1.91801 A22 1.92448 0.00000 0.00001 -0.00000 0.00001 1.92448 A23 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A24 1.91342 -0.00000 -0.00000 -0.00001 -0.00001 1.91341 A25 1.91288 -0.00000 -0.00001 -0.00000 -0.00001 1.91287 A26 1.92736 -0.00000 -0.00001 -0.00000 -0.00001 1.92735 A27 1.94594 0.00000 0.00000 0.00000 0.00000 1.94594 A28 1.93349 0.00000 0.00000 0.00001 0.00001 1.93350 A29 1.88255 -0.00000 0.00000 -0.00001 -0.00001 1.88254 A30 1.90854 -0.00000 -0.00000 -0.00000 -0.00000 1.90854 A31 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A32 1.88941 0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92160 -0.00000 -0.00000 -0.00000 -0.00001 1.92159 A34 1.92807 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93304 0.00000 0.00000 0.00001 0.00001 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89425 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13795 0.00000 0.00001 0.00000 0.00001 2.13796 A41 2.16193 -0.00000 -0.00001 0.00000 -0.00001 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92838 A43 2.11106 0.00000 -0.00000 0.00000 0.00000 2.11106 A44 2.24349 0.00000 0.00000 0.00000 0.00000 2.24349 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08594 -0.00000 0.00000 -0.00001 -0.00001 2.08593 A47 2.20690 0.00000 -0.00000 0.00000 0.00000 2.20691 A48 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09704 A53 2.07800 -0.00000 0.00000 -0.00000 -0.00000 2.07800 A54 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09054 A55 2.10080 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A59 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A60 2.09143 0.00000 -0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08248 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A66 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A67 2.13563 -0.00001 -0.00000 -0.00001 -0.00001 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09200 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 -0.00000 0.00000 0.00000 2.08927 A71 2.10191 0.00000 0.00000 0.00000 0.00000 2.10191 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00001 -0.00000 2.07428 A74 2.13896 0.00000 -0.00000 0.00001 0.00001 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 -0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A78 2.07886 0.00000 -0.00000 0.00000 0.00000 2.07886 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.08056 -0.00000 -0.00000 -0.00000 -0.00000 2.08056 A81 2.07894 -0.00000 -0.00000 -0.00000 -0.00001 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14345 0.00000 0.00001 0.00001 0.00002 3.14347 D1 -0.00045 -0.00000 -0.00001 -0.00001 -0.00002 -0.00048 D2 3.11403 -0.00000 -0.00000 0.00001 0.00000 3.11403 D3 0.00710 0.00000 0.00001 0.00001 0.00002 0.00712 D4 -3.11260 0.00000 0.00001 0.00000 0.00001 -3.11259 D5 1.22823 0.00000 0.00002 -0.00001 0.00001 1.22823 D6 -0.88294 -0.00000 0.00002 -0.00001 0.00001 -0.88294 D7 -2.97946 -0.00000 0.00001 -0.00001 0.00001 -2.97946 D8 0.00212 -0.00000 -0.00001 -0.00000 -0.00001 0.00211 D9 3.11348 -0.00000 0.00001 -0.00003 -0.00002 3.11346 D10 -0.00335 0.00000 0.00001 -0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11114 0.00000 -0.00001 0.00003 0.00002 -3.11113 D13 0.03749 0.00000 -0.00002 0.00003 0.00001 0.03750 D14 -1.57939 -0.00000 -0.00001 0.00002 0.00001 -1.57939 D15 2.56101 0.00000 -0.00001 0.00004 0.00002 2.56103 D16 0.51952 0.00000 -0.00001 0.00004 0.00002 0.51954 D17 1.52509 -0.00000 0.00000 -0.00002 -0.00001 1.52508 D18 -0.61769 0.00000 0.00001 0.00000 0.00001 -0.61769 D19 -2.65918 0.00000 0.00001 0.00000 0.00001 -2.65917 D20 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D21 3.13423 0.00000 0.00000 -0.00001 -0.00000 3.13423 D22 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00165 D23 -3.13604 0.00000 -0.00000 0.00000 0.00000 -3.13604 D24 0.00293 0.00000 -0.00000 0.00001 0.00000 0.00294 D25 3.13718 0.00000 0.00001 0.00000 0.00001 3.13719 D26 -0.00633 0.00000 0.00001 0.00001 0.00002 -0.00631 D27 -3.12038 0.00000 0.00000 -0.00001 -0.00001 -3.12039 D28 0.01214 -0.00000 -0.00000 -0.00001 -0.00001 0.01213 D29 3.14010 -0.00000 -0.00000 -0.00001 -0.00001 3.14009 D30 0.90084 0.00000 0.00004 0.00004 0.00008 0.90092 D31 3.01866 0.00000 0.00005 0.00004 0.00008 3.01874 D32 -1.14642 0.00000 0.00004 0.00002 0.00006 -1.14636 D33 3.03092 -0.00000 0.00004 0.00002 0.00006 3.03098 D34 -1.13445 0.00000 0.00005 0.00002 0.00007 -1.13439 D35 0.98366 -0.00000 0.00003 0.00001 0.00004 0.98370 D36 -1.16163 0.00000 0.00003 0.00003 0.00006 -1.16157 D37 0.95618 0.00000 0.00004 0.00003 0.00007 0.95625 D38 3.07429 -0.00000 0.00003 0.00002 0.00005 3.07434 D39 -1.04379 0.00000 -0.00000 -0.00000 -0.00000 -1.04379 D40 1.08602 -0.00000 -0.00000 0.00000 -0.00000 1.08602 D41 -3.13219 -0.00000 -0.00000 0.00000 0.00000 -3.13219 D42 3.12549 -0.00000 -0.00001 -0.00001 -0.00001 3.12548 D43 -1.02789 -0.00000 -0.00001 -0.00000 -0.00001 -1.02790 D44 1.03709 -0.00000 -0.00001 -0.00000 -0.00001 1.03708 D45 1.01612 0.00000 0.00001 0.00000 0.00001 1.01613 D46 -3.13726 0.00000 0.00000 0.00001 0.00001 -3.13724 D47 -1.07228 0.00000 0.00000 0.00001 0.00001 -1.07227 D48 -0.01605 0.00000 0.00000 0.00000 0.00001 -0.01604 D49 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D50 2.06277 0.00000 0.00000 0.00002 0.00002 2.06279 D51 -1.06053 0.00000 -0.00000 0.00001 0.00001 -1.06051 D52 -2.11072 -0.00000 -0.00001 0.00000 -0.00000 -2.11073 D53 1.04917 -0.00000 -0.00001 -0.00000 -0.00001 1.04916 D54 0.99899 0.00000 -0.00001 0.00001 -0.00001 0.99898 D55 3.09444 0.00000 -0.00002 0.00001 -0.00001 3.09443 D56 -1.09612 0.00000 -0.00001 0.00001 -0.00000 -1.09612 D57 -1.14516 -0.00000 -0.00001 0.00000 -0.00001 -1.14517 D58 0.95029 -0.00000 -0.00002 -0.00000 -0.00002 0.95027 D59 3.04292 -0.00000 -0.00001 0.00000 -0.00001 3.04291 D60 3.07545 -0.00000 -0.00001 -0.00000 -0.00001 3.07543 D61 -1.11229 -0.00000 -0.00001 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0.00000 -0.00000 -0.01154 D80 3.11118 0.00000 -0.00000 0.00001 0.00000 3.11118 D81 -3.13011 0.00000 0.00000 0.00000 0.00001 -3.13010 D82 0.00482 0.00000 0.00000 0.00000 0.00000 0.00482 D83 0.00845 0.00000 0.00000 -0.00000 0.00000 0.00845 D84 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D85 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D86 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11641 -0.00000 0.00000 -0.00001 -0.00001 -3.11641 D88 0.01592 0.00000 0.00000 -0.00000 -0.00000 0.01592 D89 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 D90 0.00172 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D92 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D93 3.13982 -0.00000 -0.00000 -0.00001 -0.00001 3.13981 D94 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D96 3.13946 0.00000 -0.00000 0.00000 0.00000 3.13946 D97 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12495 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01310 -0.00000 -0.00000 -0.00000 -0.00001 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13734 -0.00000 -0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 -0.00000 0.00001 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00001 -0.00001 0.00026 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00001 0.00001 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D112 -3.13732 0.00000 0.00000 0.00001 0.00001 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00001 -0.00001 3.14152 D114 -0.00084 0.00000 -0.00000 0.00001 0.00000 -0.00083 D115 -0.00021 -0.00000 0.00000 -0.00001 -0.00001 -0.00022 D116 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00024 D118 -3.14104 0.00000 -0.00000 0.00001 0.00001 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D121 3.13851 0.00000 0.00001 -0.00001 -0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00386 0.00000 0.00000 -0.00001 -0.00000 -0.00387 D124 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-8.052694D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973619 7.928262 6.666295 2 9 0 -2.012140 10.806837 2.820635 3 9 0 2.347941 9.408428 -0.072981 4 8 0 1.087475 8.426236 4.446913 5 7 0 1.127576 11.186085 5.097268 6 7 0 2.117589 10.906781 5.974779 7 7 0 2.737386 12.579421 4.591161 8 7 0 -0.486990 7.382590 6.488827 9 7 0 3.761038 4.252747 12.000374 10 6 0 3.055553 11.765482 5.631174 11 6 0 1.519776 12.182387 4.282854 12 6 0 -0.105056 10.428588 5.106125 13 6 0 -0.056464 9.192650 4.168613 14 6 0 -1.346557 8.331782 4.367036 15 6 0 -1.353478 7.107204 3.441405 16 6 0 -1.470701 7.876699 5.797995 17 6 0 -2.190337 7.235994 8.031287 18 6 0 -0.870725 7.018986 7.765137 19 6 0 2.981785 4.723983 11.286742 20 6 0 0.123793 6.437842 8.684447 21 6 0 -0.112142 6.381351 10.061864 22 6 0 0.818602 5.818777 10.917132 23 6 0 2.013399 5.306751 10.403156 24 6 0 2.264124 5.366583 9.030187 25 6 0 1.324639 5.928336 8.182343 26 6 0 0.058021 9.654076 2.719142 27 6 0 1.168261 9.311406 1.951935 28 6 0 1.265863 9.754748 0.644580 29 6 0 0.293954 10.539182 0.050138 30 6 0 -0.818790 10.888945 0.804419 31 6 0 -0.913290 10.444056 2.109438 32 1 0 4.001319 11.812132 6.152159 33 1 0 0.892578 12.581578 3.498846 34 1 0 0.947431 8.008166 5.317026 35 1 0 -2.208141 8.960360 4.131979 36 1 0 -2.740255 7.011952 8.932388 37 1 0 -1.024312 6.796179 10.475541 38 1 0 0.630020 5.780807 11.983650 39 1 0 3.191865 4.970925 8.633513 40 1 0 1.514269 5.970499 7.117075 41 1 0 1.950711 8.702623 2.383661 42 1 0 0.410652 10.865315 -0.976096 43 1 0 -1.614056 11.500574 0.395483 44 1 0 -0.927012 11.085896 4.822149 45 1 0 -0.255389 10.104979 6.135533 46 1 0 -0.463289 6.500773 3.615241 47 1 0 -2.237166 6.493024 3.627161 48 1 0 -1.365071 7.414032 2.394232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898953 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654688 4.233161 4.794050 0.000000 5 N 5.467638 3.896756 5.601859 2.835725 0.000000 6 N 5.938869 5.197429 6.234863 3.090083 1.352095 7 N 7.652127 5.369805 5.653413 4.471237 2.188382 8 N 2.551974 5.244728 7.429547 2.781645 4.360027 9 N 9.344379 12.670962 13.203931 9.034419 10.132086 10 C 7.221263 5.873639 6.212391 4.052945 2.082750 11 C 6.630910 4.062592 5.230105 3.784504 1.345254 12 C 4.112714 3.000584 5.820743 2.422004 1.446811 13 C 4.043128 2.871813 4.880455 1.404791 2.497626 14 C 2.845478 2.993368 5.875562 2.437174 3.847287 15 C 3.701203 3.808736 5.598843 2.951126 5.053195 16 C 1.736481 4.212308 7.169141 2.944772 4.265454 17 C 1.719293 6.319302 9.539109 5.000847 5.934665 18 C 2.540944 6.332357 8.803712 4.101891 5.336239 19 C 8.190407 11.559211 12.304028 8.004895 9.138186 20 C 3.986007 7.618045 9.511244 4.779026 6.035002 21 C 4.702219 8.696569 10.859571 6.094941 7.019230 22 C 6.074577 9.922052 11.662207 6.981037 7.923023 23 C 6.760680 10.195613 11.255448 6.787146 7.968921 24 C 6.291592 9.297383 9.960482 5.634925 7.115209 25 C 4.977260 7.980086 9.017126 4.499909 6.099217 26 C 5.267760 2.371650 3.619395 2.356388 3.024316 27 C 6.425998 3.620207 2.345494 2.648578 3.661857 28 C 7.587510 4.072764 1.343772 4.031688 4.679132 29 C 7.827354 3.614604 2.347898 4.942252 5.156252 30 C 6.911622 2.344344 3.604157 4.792342 4.722836 31 C 5.598135 1.358264 4.058461 3.679463 3.693625 32 H 7.999909 6.947759 6.874869 4.781489 3.124601 33 H 6.828877 3.470887 4.994488 4.266577 2.134848 34 H 4.147474 4.777403 5.742328 0.975444 3.190598 35 H 2.841468 2.273217 6.216135 3.353440 4.124639 36 H 2.455455 7.230825 10.617415 6.063927 6.862336 37 H 4.426258 8.698204 11.378367 6.592502 7.268268 38 H 6.772891 10.779742 12.707212 8.000623 8.768515 39 H 7.115404 9.743155 9.808500 5.821962 7.442750 40 H 4.917029 7.367843 8.013194 3.652747 5.606380 41 H 6.571881 4.508086 2.586704 2.253570 3.769456 42 H 8.859216 4.504277 2.586740 5.984666 6.123939 43 H 7.343902 2.553645 4.504882 5.758812 5.451810 44 H 4.190481 2.293782 6.123848 3.357492 2.075346 45 H 3.522581 3.816717 6.768172 2.733660 2.039455 46 H 4.201000 4.644623 5.473615 2.608440 5.165211 47 H 3.440727 4.394326 6.573723 3.932244 5.958819 48 H 4.593732 3.480178 4.883771 3.354555 5.267645 6 7 8 9 10 6 N 0.000000 7 N 2.257492 0.000000 8 N 4.412255 6.403498 0.000000 9 N 9.126056 11.192757 7.630125 0.000000 10 C 1.317273 1.358438 5.700431 9.874493 0.000000 11 C 2.201627 1.317294 5.650794 11.289932 2.085758 12 C 2.433799 3.601492 3.366874 10.030871 3.471658 13 C 3.305599 4.410710 2.974065 10.015610 4.294555 14 C 4.606057 5.896716 2.478268 10.049572 5.724239 15 C 5.736120 6.928367 3.180160 10.371217 6.777477 16 C 4.699838 6.424954 1.299646 8.886711 5.969710 17 C 6.021805 8.041713 2.302622 7.750631 7.334587 18 C 5.220187 7.349220 1.381459 6.858757 6.519101 19 C 8.196998 10.324652 6.490037 1.156965 9.031810 20 C 5.593651 7.829741 2.467054 5.385124 6.804516 21 C 6.492725 8.744397 3.729555 4.826003 7.658601 22 C 7.211242 9.455473 4.874420 3.504824 8.264902 23 C 7.140148 9.337835 5.087536 2.591577 8.097722 24 C 6.328569 8.482568 4.253402 3.507619 7.288728 25 C 5.503364 7.689562 2.874865 4.829183 6.601272 26 C 4.050958 4.386467 4.434773 11.359048 4.682218 27 C 4.430544 4.484148 5.200344 11.544854 4.808447 28 C 5.519387 5.071455 6.546362 12.862814 5.666759 29 C 6.209843 5.545613 7.213228 13.940878 6.346511 30 C 5.946029 5.462921 6.687085 13.797222 6.251113 31 C 4.933680 4.903688 5.360350 12.570293 5.468135 32 H 2.097514 2.150111 6.314990 9.560525 1.080776 33 H 3.230455 2.143939 6.154077 12.242282 3.145043 34 H 3.194351 4.962579 1.955001 8.166193 4.319756 35 H 5.088852 6.145461 3.317597 10.940949 6.150022 36 H 6.893170 8.935744 3.344483 7.700167 8.190571 37 H 6.857510 9.067645 4.065277 5.629719 8.050289 38 H 8.037102 10.262117 5.831510 3.484038 9.058339 39 H 6.592216 8.627651 4.893852 3.489340 7.429577 40 H 5.102521 7.180119 2.528584 5.643159 6.177806 41 H 4.216905 4.530063 4.953510 10.749877 4.598709 42 H 7.157515 6.272655 8.286146 14.944561 7.173690 43 H 6.738420 6.140250 7.440222 14.700208 7.020533 44 H 3.260404 3.963809 4.084839 10.963424 4.120338 45 H 2.509931 4.179073 2.754969 9.207424 3.738179 46 H 5.625056 6.938782 3.005937 9.654481 6.645555 47 H 6.629966 7.919576 3.470386 10.540778 7.734840 48 H 6.094959 6.952546 4.187806 11.337931 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528570 0.000000 13 C 3.381732 1.552041 0.000000 14 C 4.801053 2.546404 1.563587 0.000000 15 C 5.892462 3.919367 2.561281 1.535067 0.000000 16 C 5.456881 2.975871 2.527188 1.506703 2.481810 17 C 7.230664 4.806000 4.827232 3.916561 4.667327 18 C 6.670945 4.391125 4.280516 3.673818 4.351493 19 C 10.335362 8.959416 8.936873 8.923737 9.274889 20 C 7.370386 5.364961 5.292846 4.938519 5.488157 21 C 8.349379 6.398400 6.529694 6.144837 6.774825 22 C 9.219590 7.474711 7.595477 7.342129 7.890784 23 C 9.218250 7.666785 7.632435 7.541542 7.939992 24 C 8.339449 6.828995 6.607482 6.601091 6.881228 25 C 7.372737 5.635548 5.354738 5.241030 5.571223 26 C 3.312745 2.514786 1.525447 2.537097 3.000092 27 C 3.714738 3.580271 2.535294 3.621697 3.665542 28 C 4.381203 4.715810 3.805695 4.765108 4.657539 29 C 4.703047 5.072913 4.347158 5.118545 5.098353 30 C 4.386501 4.384748 3.844003 4.416997 4.641244 31 C 3.696666 3.103806 2.557414 3.121886 3.619735 32 H 3.128810 4.457656 5.221278 6.625653 7.626165 33 H 1.080463 2.866005 3.582471 4.881418 5.917502 34 H 4.338342 2.647763 1.931233 2.503914 3.102236 35 H 4.929664 2.743651 2.164490 1.092104 2.154421 36 H 8.154718 5.766972 5.886572 4.952452 5.664196 37 H 8.592613 6.547523 6.815947 6.306801 7.048698 38 H 10.053565 8.333221 8.554925 8.272070 8.869247 39 H 8.586577 7.286854 6.950535 7.077814 7.223698 40 H 6.827913 5.151766 4.641432 4.617650 4.798606 41 H 3.987655 3.823211 2.730372 3.865654 3.818619 42 H 5.533660 6.119648 5.429921 6.168925 6.062167 43 H 5.039586 5.061262 4.689255 5.087832 5.352312 44 H 2.734941 1.090096 2.183883 2.822816 4.233003 45 H 3.301402 1.089497 2.177312 2.731750 4.177413 46 H 6.054667 4.216491 2.778116 2.167476 1.091061 47 H 6.849335 4.714010 3.512351 2.172931 1.092075 48 H 5.884424 4.246121 2.832730 2.175905 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432278 0.000000 18 C 2.228293 1.363563 0.000000 19 C 7.738902 6.607498 5.701805 0.000000 20 C 3.597823 2.533548 1.473746 4.228164 0.000000 21 C 4.718297 3.028621 2.501396 3.717470 1.398618 22 C 5.973401 4.403444 3.772188 2.452457 2.418860 23 C 6.320688 5.197993 4.267208 1.434613 2.793553 24 C 5.540458 4.933024 3.762721 2.453571 2.418295 25 C 4.158744 3.753377 2.486604 3.719395 1.397761 26 C 3.869806 6.254689 5.767872 10.308152 6.777415 27 C 4.880029 7.248865 6.573125 10.558027 7.394254 28 C 6.129726 8.535391 7.921599 11.895739 8.771867 29 C 6.575765 8.987853 8.559759 12.934537 9.560399 30 C 5.868084 8.212966 7.964350 12.740888 9.099209 31 C 4.528518 6.854984 6.612098 11.494074 7.768914 32 H 6.749524 7.925199 7.022304 8.811654 7.094411 33 H 5.745177 7.656544 7.228617 11.258682 8.076322 34 H 2.469003 4.220078 3.205841 7.110694 3.805762 35 H 2.119847 4.263609 4.330988 9.801677 5.703155 36 H 3.490555 1.079160 2.204012 6.596934 2.931527 37 H 4.821434 2.743616 2.723880 4.582669 2.157445 38 H 6.860622 5.068842 4.645555 2.670834 3.401868 39 H 6.182492 5.870376 4.631768 2.672965 3.401104 40 H 3.779367 4.020120 2.684680 4.592769 2.146738 41 H 4.903661 7.155066 6.305190 9.805996 6.940228 42 H 7.639347 10.053362 9.635628 13.953634 10.630658 43 H 6.506931 8.764944 8.657307 13.625838 9.867031 44 H 3.398061 5.168782 5.020369 9.876416 6.133999 45 H 2.560497 3.945755 3.543670 8.122152 4.482034 46 H 2.769921 4.798407 4.201926 8.595199 5.103477 47 H 2.685990 4.466601 4.389378 9.435897 5.581516 48 H 3.436687 5.699926 5.408055 10.257107 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.406069 1.397813 0.000000 24 C 2.782221 2.419623 1.396956 0.000000 25 C 2.408768 2.783371 2.406818 1.384572 0.000000 26 C 8.040849 9.082679 9.042501 7.942216 6.732906 27 C 8.717545 9.627849 9.390136 8.177053 7.091374 28 C 10.097720 11.009871 10.750502 9.516876 8.453564 29 C 10.848370 11.859555 11.726884 10.548869 9.405050 30 C 10.320757 11.430425 11.459403 10.376131 9.145254 31 C 8.965962 10.097927 10.185439 9.152784 7.891781 32 H 7.854918 8.291861 8.021395 7.269525 6.775346 33 H 9.084354 10.038522 10.092019 9.194185 8.147849 34 H 5.126667 6.014251 5.856847 4.743333 3.560621 35 H 6.797649 8.066538 8.396304 7.543795 6.170831 36 H 2.929224 4.245980 5.260047 5.268835 4.273190 37 H 1.084096 2.132288 3.383980 3.866084 3.395508 38 H 2.145862 1.083727 2.153236 3.400709 3.867066 39 H 3.866000 3.400904 2.152487 1.083789 2.146328 40 H 3.389069 3.866187 3.389398 2.141727 1.082835 41 H 8.282419 9.078457 8.709086 7.443367 6.458587 42 H 11.925427 12.926053 12.765336 11.567071 10.444431 43 H 11.040883 12.202694 12.315656 11.279372 10.016034 44 H 7.088820 8.242484 8.555242 7.784695 6.554484 45 H 5.413132 6.510658 6.810506 6.097488 4.912256 46 H 6.457283 7.444862 7.323623 6.168210 4.937893 47 H 6.777433 7.933222 8.086325 7.122021 5.809906 48 H 7.837655 8.941649 8.944135 7.835752 6.553171 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426660 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389055 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656184 5.649932 6.484518 7.252560 7.258378 33 H 3.142402 3.628079 4.034494 4.052569 3.612993 34 H 3.201417 3.615389 4.998370 5.879896 5.637556 35 H 2.759139 4.034343 4.986152 5.041288 4.089302 36 H 7.308598 8.324104 9.605190 10.027071 9.207984 37 H 8.336711 9.153447 10.518832 11.155130 10.503502 38 H 10.057859 10.648481 12.032083 12.851607 12.376079 39 H 8.169007 8.220598 9.508811 10.633800 10.602029 40 H 5.918718 6.161173 7.501696 8.503155 8.335700 41 H 2.144781 1.081310 2.144851 3.400459 3.865765 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406580 3.867337 3.376965 2.164265 1.083406 44 H 2.728193 3.972041 4.902320 4.955981 4.024009 45 H 3.460241 4.489881 5.708541 6.125549 5.417822 46 H 3.319350 3.650781 4.733197 5.439865 5.223328 47 H 4.010565 4.727218 5.639667 5.964315 5.413296 48 H 2.673679 3.195845 3.932182 4.244256 3.860175 31 32 33 34 35 31 C 0.000000 32 H 6.509117 0.000000 33 H 3.124197 4.158894 0.000000 34 H 4.436717 4.949125 4.921878 0.000000 35 H 2.822882 7.125386 4.809213 3.502663 0.000000 36 H 7.853011 8.730420 8.587292 5.259498 5.208010 37 H 9.127486 8.313145 9.263885 5.653933 6.806314 38 H 11.028498 9.041506 10.877101 7.036033 8.933838 39 H 9.453624 7.322188 9.464331 5.026072 8.083283 40 H 7.140181 6.421928 7.562040 2.777332 5.630844 41 H 3.363077 5.298643 4.172478 3.177023 4.518750 42 H 3.383904 8.037498 4.816941 6.932158 6.048088 43 H 2.131888 8.047909 4.133115 6.555891 4.557085 44 H 2.787642 5.156045 2.701685 3.637425 2.575952 45 H 4.093562 4.586307 3.795193 2.552127 3.022850 46 H 4.244929 7.387775 6.231221 2.675525 3.059591 47 H 4.434725 8.578299 6.847061 3.910621 2.518617 48 H 3.076729 7.890719 5.746362 3.774041 2.474199 36 37 38 39 40 36 H 0.000000 37 H 2.317831 0.000000 38 H 4.710062 2.458087 0.000000 39 H 6.280539 4.949825 4.294459 0.000000 40 H 4.741409 4.290155 4.949892 2.472460 0.000000 41 H 8.231000 8.829712 10.121316 7.384219 5.482718 42 H 11.088493 12.237523 13.923196 11.611355 9.522427 43 H 9.710550 11.139420 13.116296 11.558474 9.249213 44 H 6.064564 7.097322 9.047399 8.299669 6.115049 45 H 4.854253 5.511358 7.326861 6.669480 4.603155 46 H 5.806714 6.889537 8.470180 6.394031 4.056448 47 H 5.354234 6.961553 8.863347 7.540207 5.150320 48 H 6.693301 8.112053 9.929992 8.103274 5.716610 41 42 43 44 45 41 H 0.000000 42 H 4.282170 0.000000 43 H 4.948630 2.526703 0.000000 44 H 4.461782 5.954632 4.498817 0.000000 45 H 4.572748 7.183105 6.061504 1.771512 0.000000 46 H 3.491752 6.394793 6.057154 4.763929 4.402885 47 H 4.895604 6.878797 5.992292 4.923309 4.823442 48 H 3.557385 5.140395 4.555965 4.423716 4.740245 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771473 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307480 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4976553144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000117 0.000008 0.000002 Rot= 1.000000 0.000000 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 -0.000001034 -0.000000746 2 9 -0.000000475 0.000000165 -0.000000304 3 9 0.000000568 0.000000794 0.000000278 4 8 0.000000682 0.000000357 0.000000081 5 7 -0.000002314 -0.000000088 0.000000421 6 7 0.000000723 0.000000313 0.000000240 7 7 -0.000000087 -0.000000809 0.000001346 8 7 -0.000000721 -0.000000205 -0.000001132 9 7 -0.000000554 0.000000035 -0.000000386 10 6 0.000000900 0.000001471 0.000000922 11 6 -0.000001394 -0.000000457 0.000000571 12 6 0.000000794 0.000000423 -0.000000499 13 6 -0.000001100 -0.000000292 0.000001326 14 6 0.000001318 0.000001032 -0.000000018 15 6 -0.000000971 -0.000000226 -0.000000244 16 6 0.000000044 -0.000000194 0.000000312 17 6 0.000000147 0.000000480 -0.000000763 18 6 0.000000020 -0.000001179 0.000000087 19 6 -0.000000433 -0.000000868 0.000000294 20 6 -0.000000351 -0.000000121 -0.000000814 21 6 -0.000000237 -0.000001199 0.000000094 22 6 -0.000001129 -0.000000099 -0.000000674 23 6 0.000000491 -0.000000616 0.000000131 24 6 -0.000000976 0.000000182 -0.000000431 25 6 0.000000955 -0.000000232 -0.000000315 26 6 0.000000893 -0.000000090 -0.000000146 27 6 0.000000762 -0.000000006 0.000000325 28 6 0.000000189 0.000001013 0.000000396 29 6 0.000000754 0.000000338 -0.000000323 30 6 0.000000434 0.000000347 0.000000536 31 6 0.000000333 0.000001022 -0.000000693 32 1 -0.000000339 0.000000301 0.000000905 33 1 0.000000041 0.000000601 0.000000397 34 1 0.000000335 0.000000134 -0.000000484 35 1 -0.000000150 0.000000081 -0.000000092 36 1 -0.000000368 -0.000000470 -0.000000754 37 1 -0.000000347 -0.000000826 -0.000000080 38 1 -0.000000602 -0.000000667 -0.000000043 39 1 0.000000280 -0.000000108 -0.000000121 40 1 0.000000216 -0.000000204 0.000000135 41 1 0.000000346 0.000000668 0.000000539 42 1 0.000000628 0.000000712 0.000000476 43 1 0.000000140 0.000000419 0.000000285 44 1 -0.000000191 -0.000000316 0.000000240 45 1 -0.000000664 -0.000000310 0.000000225 46 1 0.000000966 0.000000106 -0.000000237 47 1 0.000000874 -0.000000107 -0.000000672 48 1 0.000000611 -0.000000272 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001530 RMS 0.000000367 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= -8.39D-10 DEPred=-8.05D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.65D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00296 0.00337 0.00742 0.00790 Eigenvalues --- 0.00980 0.01119 0.01290 0.01506 0.01642 Eigenvalues --- 0.01813 0.01895 0.02004 0.02112 0.02125 Eigenvalues --- 0.02175 0.02183 0.02213 0.02214 0.02222 Eigenvalues --- 0.02224 0.02238 0.02242 0.02248 0.02263 Eigenvalues --- 0.02269 0.02273 0.02295 0.02300 0.02313 Eigenvalues --- 0.02387 0.02477 0.02527 0.02579 0.03210 Eigenvalues --- 0.04396 0.04607 0.04968 0.05123 0.05440 Eigenvalues --- 0.05528 0.05618 0.05928 0.06523 0.06725 Eigenvalues --- 0.06995 0.08293 0.08346 0.09586 0.12724 Eigenvalues --- 0.15381 0.15623 0.15880 0.15982 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16030 0.16127 0.16913 0.17183 Eigenvalues --- 0.18865 0.19210 0.20543 0.22028 0.22246 Eigenvalues --- 0.22335 0.22966 0.23149 0.23498 0.23664 Eigenvalues --- 0.24057 0.24431 0.24720 0.24894 0.24970 Eigenvalues --- 0.24994 0.25118 0.25246 0.25865 0.26117 Eigenvalues --- 0.27244 0.28838 0.29477 0.30137 0.30369 Eigenvalues --- 0.30946 0.32888 0.33828 0.34565 0.34669 Eigenvalues --- 0.34709 0.34948 0.35041 0.35092 0.35443 Eigenvalues --- 0.35529 0.35545 0.35553 0.35578 0.35607 Eigenvalues --- 0.35697 0.35913 0.36012 0.36196 0.36241 Eigenvalues --- 0.38322 0.39497 0.40386 0.42226 0.42766 Eigenvalues --- 0.43233 0.43503 0.46069 0.46090 0.47009 Eigenvalues --- 0.47047 0.47093 0.47263 0.47407 0.47984 Eigenvalues --- 0.48416 0.48642 0.49276 0.50617 0.52272 Eigenvalues --- 0.52582 0.53090 0.53945 0.55885 0.59932 Eigenvalues --- 0.64612 0.66752 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.35620997D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54999495D-03 Quartic linear search produced a step of 0.02596. Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73408 -0.00000 -0.00000 -0.00000 -0.00000 2.73408 R10 2.48928 0.00000 -0.00000 0.00000 0.00000 2.48928 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84725 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R34 2.64138 0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04865 R37 2.64148 0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 -0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86883 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10794 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78757 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15094 0.00000 -0.00000 -0.00000 -0.00000 2.15094 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20811 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91615 -0.00000 0.00000 0.00000 0.00000 1.91615 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92448 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00001 -0.00001 1.86727 A24 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94594 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88255 A30 1.90854 -0.00000 -0.00000 -0.00001 -0.00001 1.90853 A31 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00001 0.00001 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 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0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 0.00001 0.00001 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.473766D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928257 6.666301 2 9 0 -2.012132 10.806855 2.820627 3 9 0 2.347960 9.408400 -0.072949 4 8 0 1.087463 8.426226 4.446921 5 7 0 1.127577 11.186082 5.097266 6 7 0 2.117612 10.906773 5.974753 7 7 0 2.737387 12.579400 4.591111 8 7 0 -0.487012 7.382592 6.488829 9 7 0 3.761069 4.252782 12.000352 10 6 0 3.055572 11.765468 5.631124 11 6 0 1.519765 12.182376 4.282838 12 6 0 -0.105054 10.428584 5.106139 13 6 0 -0.056474 9.192649 4.168627 14 6 0 -1.346575 8.331792 4.367047 15 6 0 -1.353508 7.107213 3.441416 16 6 0 -1.470723 7.876703 5.798002 17 6 0 -2.190354 7.235991 8.031291 18 6 0 -0.870742 7.018981 7.765138 19 6 0 2.981804 4.724007 11.286727 20 6 0 0.123783 6.437840 8.684443 21 6 0 -0.112173 6.381287 10.061854 22 6 0 0.818581 5.818723 10.917118 23 6 0 2.013408 5.306764 10.403144 24 6 0 2.264152 5.366655 9.030182 25 6 0 1.324658 5.928400 8.182341 26 6 0 0.058022 9.654076 2.719156 27 6 0 1.168266 9.311394 1.951959 28 6 0 1.265881 9.754734 0.644604 29 6 0 0.293986 10.539176 0.050152 30 6 0 -0.818760 10.888952 0.804425 31 6 0 -0.913276 10.444066 2.109444 32 1 0 4.001353 11.812114 6.152084 33 1 0 0.892554 12.581569 3.498840 34 1 0 0.947421 8.008152 5.317032 35 1 0 -2.208156 8.960379 4.131993 36 1 0 -2.740271 7.011951 8.932393 37 1 0 -1.024365 6.796063 10.475534 38 1 0 0.629983 5.780708 11.983632 39 1 0 3.191917 4.971050 8.633508 40 1 0 1.514307 5.970608 7.117079 41 1 0 1.950707 8.702607 2.383694 42 1 0 0.410695 10.865306 -0.976081 43 1 0 -1.614019 11.500588 0.395483 44 1 0 -0.927013 11.085892 4.822170 45 1 0 -0.255378 10.104976 6.135550 46 1 0 -0.463315 6.500786 3.615245 47 1 0 -2.237191 6.493030 3.627183 48 1 0 -1.365111 7.414035 2.394241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654695 4.233168 4.794032 0.000000 5 N 5.467658 3.896751 5.601840 2.835730 0.000000 6 N 5.938910 5.197430 6.234812 3.090079 1.352097 7 N 7.652149 5.369773 5.653348 4.471229 2.188382 8 N 2.551975 5.244738 7.429529 2.781641 4.360032 9 N 9.344386 12.670954 13.203858 9.034386 10.132055 10 C 7.221301 5.873624 6.212321 4.052941 2.082753 11 C 6.630922 4.062562 5.230079 3.784504 1.345253 12 C 4.112728 3.000600 5.820740 2.422004 1.446811 13 C 4.043133 2.871822 4.880453 1.404793 2.497624 14 C 2.845480 2.993378 5.875563 2.437178 3.847287 15 C 3.701193 3.808741 5.598847 2.951130 5.053196 16 C 1.736481 4.212324 7.169135 2.944776 4.265464 17 C 1.719293 6.319324 9.539097 5.000845 5.934677 18 C 2.540947 6.332373 8.803691 4.101886 5.336249 19 C 8.190414 11.559208 12.303964 8.004867 9.138162 20 C 3.986011 7.618055 9.511210 4.779011 6.035002 21 C 4.702223 8.696601 10.859553 6.094946 7.019271 22 C 6.074581 9.922075 11.662176 6.981033 7.923049 23 C 6.760687 10.195614 11.255393 6.787121 7.968903 24 C 6.291599 9.297362 9.960407 5.634878 7.115150 25 C 4.977267 7.980067 9.017059 4.499862 6.099160 26 C 5.267769 2.371652 3.619395 2.356382 3.024301 27 C 6.426001 3.620210 2.345494 2.648563 3.661839 28 C 7.587516 4.072763 1.343773 4.031672 4.679111 29 C 7.827369 3.614603 2.347897 4.942240 5.156231 30 C 6.911643 2.344343 3.604156 4.792335 4.722816 31 C 5.598156 1.358264 4.058461 3.679461 3.693609 32 H 7.999957 6.947744 6.874778 4.781482 3.124603 33 H 6.828879 3.470848 4.994486 4.266582 2.134850 34 H 4.147487 4.777419 5.742308 0.975444 3.190610 35 H 2.841471 2.273231 6.216145 3.353446 4.124636 36 H 2.455453 7.230848 10.617403 6.063924 6.862347 37 H 4.426263 8.698261 11.378373 6.592528 7.268349 38 H 6.772893 10.779776 12.707192 8.000629 8.768563 39 H 7.115412 9.743117 9.808401 5.821897 7.442656 40 H 4.917039 7.367806 8.013108 3.652671 5.606280 41 H 6.571876 4.508088 2.586706 2.253550 3.769439 42 H 8.859232 4.504275 2.586739 5.984654 6.123917 43 H 7.343927 2.553640 4.504882 5.758806 5.451791 44 H 4.190485 2.293801 6.123857 3.357491 2.075345 45 H 3.522606 3.816744 6.768165 2.733659 2.039458 46 H 4.200995 4.644619 5.473597 2.608432 5.165203 47 H 3.440709 4.394345 6.573733 3.932243 5.958820 48 H 4.593723 3.480182 4.883792 3.354571 5.267654 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403506 0.000000 9 N 9.126028 11.192736 7.630124 0.000000 10 C 1.317273 1.358438 5.700453 9.874475 0.000000 11 C 2.201627 1.317294 5.650794 11.289904 2.085759 12 C 2.433804 3.601491 3.366867 10.030833 3.471661 13 C 3.305596 4.410695 2.974056 10.015580 4.294546 14 C 4.606065 5.896704 2.478264 10.049563 5.724239 15 C 5.736124 6.928350 3.180153 10.371213 6.777473 16 C 4.699863 6.424961 1.299644 8.886709 5.969731 17 C 6.021841 8.041735 2.302620 7.750640 7.334624 18 C 5.220217 7.349238 1.381458 6.858759 6.519133 19 C 8.196981 10.324641 6.490037 1.156965 9.031803 20 C 5.593669 7.829754 2.467052 5.385126 6.804540 21 C 6.492792 8.744462 3.729561 4.826004 7.658680 22 C 7.211290 9.455524 4.874423 3.504826 8.264965 23 C 7.140140 9.337832 5.087536 2.591577 8.097725 24 C 6.328509 8.482511 4.253396 3.507619 7.288673 25 C 5.503310 7.689508 2.874858 4.829182 6.601223 26 C 4.050935 4.386426 4.434765 11.359011 4.682183 27 C 4.430504 4.484097 5.200328 11.544799 4.808394 28 C 5.519341 5.071388 6.546346 12.862754 5.666694 29 C 6.209802 5.545541 7.213220 13.940829 6.346447 30 C 5.945998 5.462855 6.687082 13.797187 6.251060 31 C 4.933659 4.903637 5.360349 12.570265 5.468097 32 H 2.097515 2.150110 6.315020 9.560517 1.080776 33 H 3.230457 2.143937 6.154072 12.242254 3.145043 34 H 3.194362 4.962585 1.955002 8.166161 4.319766 35 H 5.088859 6.145445 3.317593 10.940941 6.150020 36 H 6.893206 8.935768 3.344481 7.700183 8.190610 37 H 6.857623 9.067756 4.065290 5.629718 8.050416 38 H 8.037176 10.262199 5.831515 3.484041 9.058432 39 H 6.592110 8.627546 4.893843 3.489339 7.429470 40 H 5.102413 7.180012 2.528572 5.643157 6.177699 41 H 4.216861 4.530020 4.953489 10.749813 4.598657 42 H 7.157470 6.272578 8.286136 14.944507 7.173620 43 H 6.738393 6.140184 7.440221 14.700178 7.020482 44 H 3.260410 3.963809 4.084824 10.963385 4.120342 45 H 2.509944 4.179080 2.754966 9.207385 3.738191 46 H 5.625050 6.938757 3.005932 9.654479 6.645541 47 H 6.629971 7.919563 3.470369 10.540768 7.734838 48 H 6.094969 6.952534 4.187803 11.337928 6.996772 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381721 1.552039 0.000000 14 C 4.801040 2.546403 1.563587 0.000000 15 C 5.892449 3.919368 2.561283 1.535068 0.000000 16 C 5.456882 2.975873 2.527187 1.506702 2.481804 17 C 7.230672 4.806001 4.827228 3.916559 4.667317 18 C 6.670951 4.391121 4.280509 3.673815 4.351485 19 C 10.335342 8.959384 8.936848 8.923730 9.274886 20 C 7.370386 5.364948 5.292831 4.938514 5.488149 21 C 8.349424 6.398419 6.529700 6.144839 6.774812 22 C 9.219621 7.474717 7.595475 7.342129 7.890773 23 C 9.218236 7.666758 7.632413 7.541535 7.939987 24 C 8.339391 6.828936 6.607439 6.601077 6.881228 25 C 7.372680 5.635491 5.354695 5.241017 5.571225 26 C 3.312717 2.514786 1.525447 2.537099 3.000097 27 C 3.714712 3.580267 2.535292 3.621697 3.665547 28 C 4.381169 4.715807 3.805693 4.765109 4.657544 29 C 4.703006 5.072915 4.347159 5.118551 5.098360 30 C 4.386456 4.384753 3.844005 4.417004 4.641252 31 C 3.696627 3.103812 2.557418 3.121893 3.619743 32 H 3.128810 4.457660 5.221270 6.625657 7.626161 33 H 1.080463 2.866004 3.582464 4.881402 5.917488 34 H 4.338350 2.647768 1.931237 2.503924 3.102241 35 H 4.929646 2.743651 2.164492 1.092105 2.154424 36 H 8.154726 5.766971 5.886567 4.952449 5.664187 37 H 8.592698 6.547576 6.815975 6.306814 7.048686 38 H 10.053621 8.333243 8.554932 8.272072 8.869233 39 H 8.586480 7.286771 6.950475 7.077796 7.223704 40 H 6.827812 5.151676 4.641366 4.617631 4.798618 41 H 3.987637 3.823201 2.730367 3.865652 3.818624 42 H 5.533619 6.119651 5.429921 6.168930 6.062174 43 H 5.039540 5.061269 4.689258 5.087839 5.352318 44 H 2.734937 1.090096 2.183879 2.822806 4.232997 45 H 3.301404 1.089498 2.177313 2.731757 4.177419 46 H 6.054647 4.216482 2.778107 2.167473 1.091061 47 H 6.849325 4.714011 3.512353 2.172934 1.092074 48 H 5.884419 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228293 1.363564 0.000000 19 C 7.738901 6.607507 5.701807 0.000000 20 C 3.597822 2.533552 1.473746 4.228166 0.000000 21 C 4.718301 3.028620 2.501396 3.717470 1.398619 22 C 5.973403 4.403446 3.772189 2.452458 2.418861 23 C 6.320687 5.198001 4.267210 1.434614 2.793554 24 C 5.540453 4.933034 3.762722 2.453572 2.418295 25 C 4.158740 3.753388 2.486606 3.719396 1.397761 26 C 3.869807 6.254687 5.767865 10.308121 6.777400 27 C 4.880025 7.248855 6.573109 10.557979 7.394227 28 C 6.129723 8.535383 7.921585 11.895687 8.771840 29 C 6.575769 8.987856 8.559753 12.934495 9.560382 30 C 5.868092 8.212976 7.964352 12.740859 9.099201 31 C 4.528527 6.854995 6.612102 11.494053 7.768909 32 H 6.749551 7.925248 7.022348 8.811657 7.094449 33 H 5.745171 7.656542 7.228616 11.258660 8.076317 34 H 2.469014 4.220080 3.205839 7.110667 3.805748 35 H 2.119846 4.263608 4.330987 9.801671 5.703152 36 H 3.490552 1.079160 2.204012 6.596948 2.931534 37 H 4.821445 2.743609 2.723883 4.582668 2.157447 38 H 6.860625 5.068840 4.645555 2.670835 3.401868 39 H 6.182485 5.870389 4.631769 2.672966 3.401104 40 H 3.779361 4.020136 2.684684 4.592768 2.146740 41 H 4.903652 7.155048 6.305166 9.805938 6.940192 42 H 7.639351 10.053365 9.635622 13.953588 10.630640 43 H 6.506941 8.764959 8.657313 13.625814 9.867027 44 H 3.398053 5.168775 5.020358 9.876383 6.133981 45 H 2.560508 3.945763 3.543670 8.122118 4.482021 46 H 2.769918 4.798401 4.201921 8.595198 5.103471 47 H 2.685978 4.466582 4.389360 9.435887 5.581498 48 H 3.436685 5.699918 5.408050 10.257106 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406069 1.397813 0.000000 24 C 2.782219 2.419622 1.396956 0.000000 25 C 2.408767 2.783370 2.406818 1.384572 0.000000 26 C 8.040853 9.082674 9.042473 7.942168 6.732861 27 C 8.717536 9.627829 9.390093 8.176990 7.091316 28 C 10.097711 11.009850 10.750457 9.516811 8.453506 29 C 10.848372 11.859546 11.726849 10.548813 9.405001 30 C 10.320770 11.430427 11.459380 10.376087 9.145215 31 C 8.965978 10.097933 10.185422 9.152746 7.891747 32 H 7.855016 8.291943 8.021410 7.269474 6.775303 33 H 9.084388 10.038546 10.092002 9.194129 8.147794 34 H 5.126672 6.014247 5.856822 4.743286 3.560572 35 H 6.797655 8.066539 8.396299 7.543782 6.170818 36 H 2.929218 4.245981 5.260060 5.268853 4.273209 37 H 1.084096 2.132285 3.383979 3.866082 3.395510 38 H 2.145861 1.083728 2.153236 3.400708 3.867066 39 H 3.865999 3.400904 2.152487 1.083790 2.146328 40 H 3.389070 3.866187 3.389397 2.141725 1.082835 41 H 8.282400 9.078427 8.709034 7.443294 6.458519 42 H 11.925427 12.926042 12.765298 11.567012 10.444380 43 H 11.040901 12.202701 12.315638 11.279333 10.016000 44 H 7.088833 8.242485 8.555213 7.784637 6.554426 45 H 5.413153 6.510664 6.810476 6.097427 4.912195 46 H 6.457271 7.444852 7.323621 6.168214 4.937898 47 H 6.777402 7.933195 8.086314 7.122022 5.809909 48 H 7.837647 8.941642 8.944133 7.835753 6.553173 26 27 28 29 30 26 C 0.000000 27 C 1.392359 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378597 1.389055 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656145 5.649869 6.484439 7.252483 7.258317 33 H 3.142383 3.628072 4.034481 4.052543 3.612952 34 H 3.201415 3.615374 4.998354 5.879888 5.637555 35 H 2.759146 4.034351 4.986162 5.041303 4.089318 36 H 7.308596 8.324094 9.605183 10.027075 9.207996 37 H 8.336738 9.153461 10.518847 11.155157 10.503540 38 H 10.057864 10.648471 12.032073 12.851609 12.376092 39 H 8.168940 8.220513 9.508723 10.633721 10.601963 40 H 5.918651 6.161092 7.501617 8.503085 8.335641 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376965 2.164266 1.083406 44 H 2.728198 3.972046 4.902329 4.955996 4.024025 45 H 3.460243 4.489874 5.708536 6.125553 5.417832 46 H 3.319338 3.650766 4.733181 5.439852 5.223318 47 H 4.010577 4.727228 5.639681 5.964336 5.413320 48 H 2.673698 3.195870 3.932203 4.244274 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509076 0.000000 33 H 3.124158 4.158893 0.000000 34 H 4.436721 4.949135 4.921887 0.000000 35 H 2.822897 7.125388 4.809189 3.502674 0.000000 36 H 7.853022 8.730474 8.587290 5.259498 5.208009 37 H 9.127526 8.313293 9.263958 5.653959 6.806331 38 H 11.028515 9.041623 10.877147 7.036038 8.933844 39 H 9.453567 7.322076 9.464242 5.026008 8.083265 40 H 7.140126 6.421823 7.561947 2.777250 5.630826 41 H 3.363077 5.298579 4.172480 3.176999 4.518754 42 H 3.383904 8.037413 4.816915 6.932148 6.048103 43 H 2.131886 8.047850 4.133068 6.555892 4.557100 44 H 2.787654 5.156051 2.701680 3.637428 2.575942 45 H 4.093573 4.586322 3.795194 2.552131 3.022860 46 H 4.244922 7.387761 6.231200 2.675520 3.059591 47 H 4.434745 8.578298 6.847049 3.910618 2.518628 48 H 3.076744 7.890717 5.746356 3.774055 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317806 0.000000 38 H 4.710056 2.458082 0.000000 39 H 6.280562 4.949824 4.294459 0.000000 40 H 4.741434 4.290158 4.949891 2.472458 0.000000 41 H 8.230981 8.829714 10.121295 7.384125 5.482627 42 H 11.088498 12.237550 13.923196 11.611273 9.522356 43 H 9.710567 11.139465 13.116316 11.558414 9.249159 44 H 6.064555 7.097369 9.047417 8.299589 6.114964 45 H 4.854258 5.511417 7.326883 6.669396 4.603063 46 H 5.806710 6.889524 8.470166 6.394042 4.056466 47 H 5.354215 6.961515 8.863313 7.540220 5.150343 48 H 6.693292 8.112046 9.929983 8.103279 5.716619 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526705 0.000000 44 H 4.461781 5.954649 4.498834 0.000000 45 H 4.572732 7.183109 6.061518 1.771512 0.000000 46 H 3.491738 6.394779 6.057145 4.763915 4.402882 47 H 4.895609 6.878818 5.992316 4.923306 4.823447 48 H 3.557412 5.140412 4.555974 4.423721 4.740260 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771471 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4994765527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 -0.000010 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 3.89D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000000621 -0.000000492 2 9 0.000000124 -0.000000018 0.000000261 3 9 0.000000508 0.000000873 0.000000490 4 8 -0.000000091 0.000000147 0.000000723 5 7 -0.000000510 -0.000000439 0.000001026 6 7 -0.000000771 0.000000587 0.000000506 7 7 -0.000000730 0.000000689 0.000001405 8 7 0.000000116 -0.000000477 -0.000000318 9 7 -0.000000008 -0.000000622 0.000000314 10 6 0.000000529 0.000000069 0.000000187 11 6 -0.000000364 0.000000144 -0.000000277 12 6 0.000000320 0.000000889 0.000000083 13 6 0.000000210 -0.000001113 0.000000513 14 6 0.000000423 0.000000504 -0.000000538 15 6 0.000000117 -0.000000280 -0.000000848 16 6 -0.000000003 0.000000225 -0.000000250 17 6 0.000000321 -0.000000389 -0.000000258 18 6 -0.000000377 -0.000000711 0.000000073 19 6 -0.000001138 0.000000031 -0.000000697 20 6 -0.000000390 -0.000000161 -0.000000707 21 6 -0.000000397 -0.000000803 -0.000000077 22 6 -0.000000825 -0.000000396 0.000000011 23 6 0.000000383 -0.000000701 0.000000018 24 6 -0.000000060 -0.000000215 -0.000000098 25 6 0.000000116 0.000000038 -0.000000192 26 6 0.000000036 0.000000443 -0.000000769 27 6 0.000000083 0.000000574 0.000000245 28 6 0.000000932 0.000000683 -0.000000285 29 6 0.000000269 0.000000519 0.000000476 30 6 0.000000223 0.000000401 0.000000301 31 6 0.000000517 0.000000024 -0.000000332 32 1 -0.000000428 0.000000236 0.000001040 33 1 -0.000000036 0.000000315 0.000000763 34 1 -0.000000415 0.000000535 -0.000000460 35 1 0.000000463 -0.000000020 -0.000000348 36 1 -0.000000477 -0.000000629 -0.000000607 37 1 -0.000000381 -0.000000883 -0.000000373 38 1 -0.000000576 -0.000000741 -0.000000318 39 1 -0.000000051 -0.000000013 -0.000000026 40 1 0.000000066 -0.000000171 0.000000048 41 1 0.000000309 0.000000593 0.000000276 42 1 0.000000725 0.000000762 0.000000162 43 1 0.000000363 0.000000360 0.000000177 44 1 -0.000000211 -0.000000241 0.000000304 45 1 -0.000000498 -0.000000333 -0.000000058 46 1 0.000000664 0.000000095 -0.000000243 47 1 0.000000628 0.000000077 -0.000000560 48 1 0.000000509 0.000000163 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001117 RMS 0.000000226 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= -2.26D-10 DEPred=-1.47D-10 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.44D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00287 0.00330 0.00415 0.00784 Eigenvalues --- 0.00979 0.01118 0.01314 0.01528 0.01642 Eigenvalues --- 0.01815 0.01893 0.02005 0.02111 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02214 0.02221 Eigenvalues --- 0.02227 0.02238 0.02241 0.02248 0.02263 Eigenvalues --- 0.02267 0.02274 0.02297 0.02300 0.02321 Eigenvalues --- 0.02387 0.02504 0.02526 0.02728 0.03298 Eigenvalues --- 0.04413 0.04753 0.05012 0.05117 0.05446 Eigenvalues --- 0.05544 0.05615 0.05935 0.06536 0.06789 Eigenvalues --- 0.07035 0.08294 0.08767 0.09597 0.12717 Eigenvalues --- 0.15022 0.15639 0.15892 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16021 0.16078 0.16129 0.16940 0.17600 Eigenvalues --- 0.19068 0.19353 0.20689 0.22022 0.22276 Eigenvalues --- 0.22398 0.22991 0.23477 0.23528 0.23737 Eigenvalues --- 0.24075 0.24324 0.24742 0.24880 0.24990 Eigenvalues --- 0.24993 0.25230 0.25488 0.25866 0.26512 Eigenvalues --- 0.28179 0.28899 0.29545 0.30300 0.30714 Eigenvalues --- 0.32280 0.33381 0.33806 0.34552 0.34673 Eigenvalues --- 0.34714 0.34960 0.35037 0.35144 0.35477 Eigenvalues --- 0.35532 0.35554 0.35576 0.35586 0.35652 Eigenvalues --- 0.35720 0.36007 0.36104 0.36213 0.36446 Eigenvalues --- 0.38282 0.39490 0.40659 0.42243 0.42793 Eigenvalues --- 0.43402 0.44271 0.46083 0.46278 0.47025 Eigenvalues --- 0.47043 0.47167 0.47309 0.47833 0.48200 Eigenvalues --- 0.48491 0.48672 0.49297 0.51870 0.52485 Eigenvalues --- 0.52657 0.53131 0.53956 0.55852 0.60092 Eigenvalues --- 0.65577 0.66705 1.30822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.89626625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43941808D-03 Quartic linear search produced a step of 0.02850. Iteration 1 RMS(Cart)= 0.00004759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65468 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55510 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73408 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48928 0.00000 0.00000 0.00000 0.00000 2.48928 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84725 0.00000 -0.00000 0.00000 0.00000 2.84725 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 -0.00000 0.00000 0.00000 2.64148 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 -0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86883 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.742117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928300 6.666318 2 9 0 -2.012127 10.806854 2.820625 3 9 0 2.347948 9.408370 -0.072962 4 8 0 1.087467 8.426235 4.446930 5 7 0 1.127581 11.186095 5.097258 6 7 0 2.117623 10.906782 5.974738 7 7 0 2.737394 12.579405 4.591091 8 7 0 -0.487013 7.382606 6.488840 9 7 0 3.761060 4.252743 12.000341 10 6 0 3.055588 11.765468 5.631097 11 6 0 1.519769 12.182384 4.282825 12 6 0 -0.105050 10.428598 5.106131 13 6 0 -0.056469 9.192657 4.168628 14 6 0 -1.346570 8.331806 4.367056 15 6 0 -1.353506 7.107216 3.441439 16 6 0 -1.470720 7.876728 5.798015 17 6 0 -2.190351 7.236025 8.031306 18 6 0 -0.870743 7.018997 7.765150 19 6 0 2.981796 4.723977 11.286721 20 6 0 0.123781 6.437844 8.684450 21 6 0 -0.112212 6.381202 10.061851 22 6 0 0.818540 5.818628 10.917111 23 6 0 2.013403 5.306747 10.403144 24 6 0 2.264183 5.366725 9.030192 25 6 0 1.324691 5.928479 8.182355 26 6 0 0.058024 9.654071 2.719152 27 6 0 1.168265 9.311382 1.951953 28 6 0 1.265873 9.754712 0.644595 29 6 0 0.293976 10.539151 0.050140 30 6 0 -0.818765 10.888935 0.804417 31 6 0 -0.913275 10.444059 2.109439 32 1 0 4.001373 11.812110 6.152050 33 1 0 0.892556 12.581584 3.498833 34 1 0 0.947421 8.008165 5.317042 35 1 0 -2.208149 8.960393 4.131997 36 1 0 -2.740270 7.011996 8.932409 37 1 0 -1.024434 6.795912 10.475532 38 1 0 0.629910 5.780543 11.983617 39 1 0 3.191975 4.971181 8.633522 40 1 0 1.514370 5.970752 7.117102 41 1 0 1.950707 8.702600 2.383690 42 1 0 0.410681 10.865272 -0.976096 43 1 0 -1.614026 11.500569 0.395476 44 1 0 -0.927006 11.085905 4.822151 45 1 0 -0.255384 10.104999 6.135543 46 1 0 -0.463310 6.500793 3.615272 47 1 0 -2.237186 6.493032 3.627216 48 1 0 -1.365112 7.414022 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898973 0.000000 3 F 8.713654 5.416535 0.000000 4 O 4.654695 4.233166 4.794041 0.000000 5 N 5.467647 3.896748 5.601855 2.835731 0.000000 6 N 5.938902 5.197427 6.234819 3.090071 1.352099 7 N 7.652138 5.369770 5.653364 4.471227 2.188382 8 N 2.551974 5.244735 7.429534 2.781644 4.360040 9 N 9.344391 12.670961 13.203865 9.034388 10.132085 10 C 7.221294 5.873621 6.212323 4.052929 2.082754 11 C 6.630910 4.062560 5.230097 3.784505 1.345253 12 C 4.112720 3.000593 5.820745 2.422004 1.446810 13 C 4.043132 2.871819 4.880456 1.404794 2.497624 14 C 2.845482 2.993373 5.875562 2.437178 3.847284 15 C 3.701196 3.808742 5.598847 2.951130 5.053196 16 C 1.736481 4.212317 7.169137 2.944776 4.265459 17 C 1.719293 6.319318 9.539099 5.000844 5.934675 18 C 2.540949 6.332373 8.803697 4.101888 5.336258 19 C 8.190420 11.559215 12.303972 8.004870 9.138192 20 C 3.986013 7.618057 9.511216 4.779013 6.035019 21 C 4.702223 8.696633 10.859585 6.094976 7.019350 22 C 6.074582 9.922105 11.662206 6.981058 7.923125 23 C 6.760692 10.195620 11.255401 6.787124 7.968930 24 C 6.291606 9.297341 9.960388 5.634851 7.115118 25 C 4.977275 7.980041 9.017037 4.499829 6.099115 26 C 5.267767 2.371651 3.619395 2.356385 3.024308 27 C 6.426002 3.620209 2.345494 2.648570 3.661850 28 C 7.587514 4.072762 1.343773 4.031679 4.679123 29 C 7.827365 3.614604 2.347897 4.942247 5.156243 30 C 6.911636 2.344343 3.604156 4.792339 4.722823 31 C 5.598150 1.358264 4.058460 3.679463 3.693613 32 H 7.999950 6.947741 6.874777 4.781468 3.124606 33 H 6.828870 3.470852 4.994514 4.266592 2.134851 34 H 4.147482 4.777413 5.742316 0.975443 3.190612 35 H 2.841474 2.273222 6.216139 3.353445 4.124631 36 H 2.455450 7.230840 10.617405 6.063923 6.862343 37 H 4.426262 8.698322 11.378428 6.592581 7.268474 38 H 6.772892 10.779823 12.707237 8.000668 8.768672 39 H 7.115420 9.743077 9.808359 5.821848 7.442584 40 H 4.917052 7.367753 8.013058 3.652596 5.606174 41 H 6.571880 4.508087 2.586707 2.253557 3.769448 42 H 8.859227 4.504276 2.586739 5.984660 6.123929 43 H 7.343917 2.553639 4.504883 5.758808 5.451794 44 H 4.190480 2.293787 6.123853 3.357490 2.075344 45 H 3.522589 3.816730 6.768173 2.733663 2.039460 46 H 4.200999 4.644617 5.473596 2.608426 5.165199 47 H 3.440711 4.394349 6.573733 3.932241 5.958819 48 H 4.593726 3.480191 4.883792 3.354575 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412284 6.403512 0.000000 9 N 9.126063 11.192774 7.630126 0.000000 10 C 1.317273 1.358438 5.700458 9.874513 0.000000 11 C 2.201627 1.317294 5.650801 11.289936 2.085760 12 C 2.433807 3.601489 3.366875 10.030859 3.471662 13 C 3.305592 4.410693 2.974060 10.015588 4.294540 14 C 4.606059 5.896699 2.478262 10.049561 5.724232 15 C 5.736118 6.928349 3.180142 10.371192 6.777464 16 C 4.699858 6.424956 1.299644 8.886711 5.969725 17 C 6.021842 8.041733 2.302618 7.750646 7.334626 18 C 5.220228 7.349247 1.381459 6.858761 6.519144 19 C 8.197014 10.324676 6.490040 1.156965 9.031840 20 C 5.593689 7.829773 2.467053 5.385128 6.804560 21 C 6.492883 8.744552 3.729571 4.826004 7.658776 22 C 7.211379 9.455614 4.874431 3.504827 8.265061 23 C 7.140171 9.337863 5.087538 2.591577 8.097756 24 C 6.328468 8.482470 4.253390 3.507619 7.288626 25 C 5.503255 7.689455 2.874848 4.829183 6.601163 26 C 4.050935 4.386428 4.434768 11.359018 4.682179 27 C 4.430506 4.484104 5.200333 11.544805 4.808391 28 C 5.519346 5.071400 6.546350 12.862760 5.666694 29 C 6.209807 5.545554 7.213222 13.940836 6.346451 30 C 5.946000 5.462862 6.687082 13.797194 6.251061 31 C 4.933659 4.903640 5.360349 12.570273 5.468095 32 H 2.097515 2.150111 6.315025 9.560559 1.080776 33 H 3.230458 2.143936 6.154082 12.242286 3.145044 34 H 3.194357 4.962584 1.955003 8.166166 4.319759 35 H 5.088854 6.145439 3.317594 10.940945 6.150014 36 H 6.893207 8.935764 3.344480 7.700194 8.190612 37 H 6.857764 9.067899 4.065310 5.629716 8.050566 38 H 8.037303 10.262331 5.831526 3.484043 9.058573 39 H 6.592020 8.627454 4.893832 3.489338 7.429367 40 H 5.102284 7.179890 2.528553 5.643155 6.177564 41 H 4.216860 4.530024 4.953496 10.749818 4.598649 42 H 7.157477 6.272593 8.286138 14.944515 7.173624 43 H 6.738394 6.140190 7.440219 14.700185 7.020484 44 H 3.260416 3.963806 4.084834 10.963416 4.120346 45 H 2.509956 4.179083 2.754976 9.207420 3.738202 46 H 5.625037 6.938750 3.005918 9.654451 6.645524 47 H 6.629963 7.919560 3.470351 10.540734 7.734828 48 H 6.094969 6.952540 4.187796 11.337908 6.996770 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552038 0.000000 14 C 4.801037 2.546398 1.563585 0.000000 15 C 5.892450 3.919365 2.561283 1.535069 0.000000 16 C 5.456876 2.975869 2.527187 1.506702 2.481802 17 C 7.230669 4.806002 4.827229 3.916558 4.667310 18 C 6.670960 4.391133 4.280515 3.673815 4.351474 19 C 10.335373 8.959410 8.936857 8.923729 9.274866 20 C 7.370403 5.364966 5.292838 4.938513 5.488133 21 C 8.349504 6.398487 6.529737 6.144850 6.774790 22 C 9.219700 7.474780 7.595507 7.342137 7.890749 23 C 9.218263 7.666782 7.632421 7.541535 7.939969 24 C 8.339355 6.828915 6.607418 6.601066 6.881216 25 C 7.372633 5.635458 5.354667 5.241004 5.571216 26 C 3.312723 2.514787 1.525449 2.537097 3.000098 27 C 3.714723 3.580270 2.535294 3.621697 3.665548 28 C 4.381184 4.715809 3.805694 4.765107 4.657544 29 C 4.703021 5.072917 4.347160 5.118548 5.098360 30 C 4.386465 4.384751 3.844005 4.417000 4.641253 31 C 3.696632 3.103809 2.557417 3.121890 3.619744 32 H 3.128812 4.457663 5.221262 6.625649 7.626150 33 H 1.080463 2.866003 3.582472 4.881405 5.917499 34 H 4.338351 2.647768 1.931235 2.503919 3.102234 35 H 4.929640 2.743646 2.164490 1.092105 2.154426 36 H 8.154721 5.766971 5.886567 4.952448 5.664180 37 H 8.592827 6.547682 6.816038 6.306839 7.048664 38 H 10.053736 8.333330 8.554980 8.272086 8.869206 39 H 8.586402 7.286719 6.950434 7.077777 7.223696 40 H 6.827703 5.151594 4.641304 4.617608 4.798621 41 H 3.987646 3.823205 2.730370 3.865653 3.818626 42 H 5.533635 6.119653 5.429923 6.168927 6.062174 43 H 5.039546 5.061264 4.689256 5.087833 5.352318 44 H 2.734931 1.090096 2.183876 2.822802 4.232994 45 H 3.301403 1.089498 2.177312 2.731748 4.177412 46 H 6.054644 4.216475 2.778103 2.167472 1.091062 47 H 6.849325 4.714008 3.512353 2.172935 1.092074 48 H 5.884428 4.246136 2.832750 2.175914 1.091261 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607513 5.701810 0.000000 20 C 3.597822 2.533554 1.473746 4.228168 0.000000 21 C 4.718309 3.028614 2.501397 3.717471 1.398619 22 C 5.973410 4.403443 3.772190 2.452458 2.418862 23 C 6.320690 5.198007 4.267213 1.434614 2.793557 24 C 5.540449 4.933045 3.762724 2.453573 2.418296 25 C 4.158735 3.753401 2.486608 3.719397 1.397762 26 C 3.869807 6.254688 5.767870 10.308128 6.777405 27 C 4.880027 7.248858 6.573115 10.557986 7.394233 28 C 6.129723 8.535384 7.921589 11.895694 8.771845 29 C 6.575767 8.987855 8.559756 12.934503 9.560387 30 C 5.868088 8.212973 7.964353 12.740866 9.099205 31 C 4.528524 6.854992 6.612105 11.494061 7.768913 32 H 6.749546 7.925251 7.022359 8.811698 7.094470 33 H 5.745170 7.656542 7.228627 11.258691 8.076335 34 H 2.469011 4.220076 3.205840 7.110672 3.805750 35 H 2.119847 4.263611 4.330991 9.801676 5.703156 36 H 3.490550 1.079160 2.204013 6.596959 2.931539 37 H 4.821462 2.743593 2.723886 4.582665 2.157448 38 H 6.860634 5.068833 4.645556 2.670836 3.401869 39 H 6.182478 5.870403 4.631771 2.672966 3.401105 40 H 3.779352 4.020155 2.684688 4.592767 2.146741 41 H 4.903656 7.155053 6.305174 9.805945 6.940199 42 H 7.639349 10.053362 9.635625 13.953596 10.630644 43 H 6.506934 8.764952 8.657312 13.625821 9.867028 44 H 3.398051 5.168781 5.020374 9.876413 6.134002 45 H 2.560499 3.945761 3.543683 8.122153 4.482044 46 H 2.769917 4.798395 4.201907 8.595171 5.103450 47 H 2.685974 4.466569 4.389340 9.435854 5.581471 48 H 3.436686 5.699912 5.408042 10.257087 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384571 0.000000 26 C 8.040888 9.082705 9.042481 7.942146 6.732835 27 C 8.717570 9.627860 9.390100 8.176968 7.091291 28 C 10.097743 11.009880 10.750464 9.516790 8.453482 29 C 10.848405 11.859577 11.726857 10.548793 9.404977 30 C 10.320802 11.430457 11.459387 10.376065 9.145190 31 C 8.966012 10.097964 10.185429 9.152725 7.891721 32 H 7.855118 8.292048 8.021445 7.269423 6.775240 33 H 9.084465 10.038621 10.092030 9.194100 8.147756 34 H 5.126700 6.014272 5.856827 4.743264 3.560541 35 H 6.797673 8.066555 8.396304 7.543774 6.170808 36 H 2.929203 4.245974 5.260071 5.268873 4.273231 37 H 1.084096 2.132282 3.383977 3.866081 3.395510 38 H 2.145861 1.083728 2.153237 3.400708 3.867066 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282432 9.078456 8.709041 7.443273 6.458495 42 H 11.925460 12.926072 12.765306 11.566991 10.444356 43 H 11.040932 12.202730 12.315644 11.279311 10.015974 44 H 7.088906 8.242553 8.555242 7.784620 6.554400 45 H 5.413230 6.510736 6.810509 6.097413 4.912168 46 H 6.457240 7.444819 7.323596 6.168199 4.937888 47 H 6.777356 7.933148 8.086283 7.122010 5.809904 48 H 7.837630 8.941623 8.944116 7.835739 6.553162 26 27 28 29 30 26 C 0.000000 27 C 1.392359 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784565 2.378597 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656140 5.649863 6.484436 7.252484 7.258317 33 H 3.142399 3.628095 4.034507 4.052569 3.612971 34 H 3.201415 3.615379 4.998359 5.879892 5.637555 35 H 2.759142 4.034347 4.986156 5.041295 4.089309 36 H 7.308596 8.324096 9.605183 10.027072 9.207990 37 H 8.336799 9.153519 10.518903 11.155216 10.503599 38 H 10.057911 10.648517 12.032119 12.851656 12.376140 39 H 8.168898 8.220470 9.508681 10.633680 10.601922 40 H 5.918593 6.161036 7.501563 8.503033 8.335588 41 H 2.144780 1.081309 2.144852 3.400461 3.865766 42 H 3.904643 3.400291 2.142740 1.083114 2.163868 43 H 3.406578 3.867338 3.376965 2.164267 1.083406 44 H 2.728193 3.972043 4.902323 4.955989 4.024015 45 H 3.460244 4.489880 5.708541 6.125554 5.417828 46 H 3.319335 3.650764 4.733180 5.439851 5.223318 47 H 4.010578 4.727229 5.639681 5.964338 5.413323 48 H 2.673704 3.195874 3.932205 4.244278 3.860196 31 32 33 34 35 31 C 0.000000 32 H 6.509073 0.000000 33 H 3.124173 4.158893 0.000000 34 H 4.436719 4.949127 4.921895 0.000000 35 H 2.822889 7.125382 4.809188 3.502669 0.000000 36 H 7.853018 8.730478 8.587286 5.259496 5.208009 37 H 9.127587 8.313451 9.264080 5.654007 6.806365 38 H 11.028562 9.041777 10.877256 7.036074 8.933866 39 H 9.453525 7.321963 9.464175 5.025967 8.083248 40 H 7.140072 6.421680 7.561853 2.777175 5.630805 41 H 3.363077 5.298568 4.172499 3.177007 4.518752 42 H 3.383904 8.037415 4.816941 6.932152 6.048094 43 H 2.131885 8.047851 4.133083 6.555890 4.557089 44 H 2.787644 5.156057 2.701672 3.637427 2.575935 45 H 4.093568 4.586336 3.795192 2.552135 3.022849 46 H 4.244920 7.387742 6.231208 2.675509 3.059592 47 H 4.434749 8.578286 6.847060 3.910608 2.518634 48 H 3.076752 7.890712 5.746377 3.774052 2.474208 36 37 38 39 40 36 H 0.000000 37 H 2.317761 0.000000 38 H 4.710038 2.458078 0.000000 39 H 6.280589 4.949823 4.294459 0.000000 40 H 4.741466 4.290159 4.949891 2.472455 0.000000 41 H 8.230986 8.829770 10.121339 7.384080 5.482570 42 H 11.088494 12.237607 13.923243 11.611231 9.522306 43 H 9.710558 11.139522 13.116362 11.558372 9.249108 44 H 6.064560 7.097482 9.047511 8.299543 6.114893 45 H 4.854254 5.511533 7.326979 6.669354 4.602987 46 H 5.806705 6.889493 8.470129 6.394033 4.056473 47 H 5.354203 6.961460 8.863256 7.540221 5.150364 48 H 6.693287 8.112034 9.929962 8.103267 5.716615 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498821 0.000000 45 H 4.572741 7.183110 6.061509 1.771512 0.000000 46 H 3.491737 6.394779 6.057144 4.763909 4.402874 47 H 4.895610 6.878820 5.992320 4.923304 4.823437 48 H 3.557415 5.140415 4.555980 4.423722 4.740259 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771471 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990859678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000084 -0.000004 0.000014 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 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000161 -0.000000582 -0.000000431 2 9 -0.000000200 0.000000243 0.000000120 3 9 0.000000199 0.000001008 0.000000802 4 8 -0.000000470 0.000000715 -0.000000131 5 7 0.000000732 -0.000000778 0.000001309 6 7 -0.000001168 -0.000000606 -0.000000323 7 7 0.000000021 -0.000000163 -0.000000066 8 7 0.000000678 -0.000000503 0.000000007 9 7 0.000000127 -0.000000751 0.000000521 10 6 -0.000001108 0.000001361 0.000001255 11 6 0.000000073 0.000001525 0.000000383 12 6 -0.000000119 0.000001345 0.000000655 13 6 0.000000815 -0.000001165 -0.000000164 14 6 -0.000000471 0.000000203 -0.000000698 15 6 0.000000813 -0.000000370 -0.000000761 16 6 -0.000000241 -0.000000160 -0.000000619 17 6 0.000000165 -0.000000816 -0.000000027 18 6 -0.000000551 -0.000000231 -0.000000344 19 6 -0.000001188 0.000000231 -0.000000939 20 6 -0.000000288 -0.000000367 -0.000000527 21 6 -0.000000443 -0.000000630 -0.000000041 22 6 -0.000000687 -0.000000487 0.000000225 23 6 0.000000097 -0.000000635 -0.000000171 24 6 0.000000405 -0.000000490 0.000000090 25 6 -0.000000450 0.000000174 -0.000000123 26 6 0.000000428 0.000000340 0.000000001 27 6 -0.000000432 0.000000844 0.000000577 28 6 0.000001459 0.000000461 -0.000000946 29 6 0.000000167 0.000000584 0.000001031 30 6 0.000000066 0.000000523 -0.000000057 31 6 0.000000742 -0.000000259 -0.000000288 32 1 -0.000000576 0.000000118 0.000000920 33 1 -0.000000235 0.000000089 0.000000756 34 1 -0.000000226 0.000000164 -0.000000025 35 1 0.000000573 -0.000000383 -0.000000223 36 1 -0.000000447 -0.000000640 -0.000000577 37 1 -0.000000418 -0.000000789 -0.000000510 38 1 -0.000000553 -0.000000726 -0.000000440 39 1 -0.000000181 0.000000032 -0.000000014 40 1 0.000000008 -0.000000088 -0.000000139 41 1 0.000000524 0.000000319 0.000000293 42 1 0.000000706 0.000000746 0.000000113 43 1 0.000000491 0.000000336 0.000000043 44 1 -0.000000031 -0.000000186 0.000000503 45 1 -0.000000182 -0.000000237 -0.000000110 46 1 0.000000373 0.000000141 -0.000000288 47 1 0.000000421 0.000000084 -0.000000498 48 1 0.000000422 0.000000458 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001366 RMS 0.000000242 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 16 DE= -4.91D-11 DEPred=-9.74D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.80D-04 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00289 0.00318 0.00379 0.00785 Eigenvalues --- 0.00980 0.01116 0.01299 0.01550 0.01646 Eigenvalues --- 0.01815 0.01895 0.02009 0.02112 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02214 0.02223 Eigenvalues --- 0.02230 0.02238 0.02244 0.02248 0.02263 Eigenvalues --- 0.02273 0.02287 0.02296 0.02303 0.02322 Eigenvalues --- 0.02390 0.02502 0.02529 0.02879 0.03326 Eigenvalues --- 0.04393 0.04754 0.04997 0.05114 0.05417 Eigenvalues --- 0.05558 0.05614 0.05935 0.06594 0.06813 Eigenvalues --- 0.07117 0.08297 0.08803 0.09564 0.12685 Eigenvalues --- 0.15292 0.15664 0.15897 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16023 0.16095 0.16279 0.16959 0.17520 Eigenvalues --- 0.19022 0.19345 0.20583 0.22025 0.22350 Eigenvalues --- 0.22491 0.22993 0.23472 0.23627 0.23675 Eigenvalues --- 0.24078 0.24412 0.24848 0.24895 0.24994 Eigenvalues --- 0.25011 0.25221 0.25462 0.25874 0.26539 Eigenvalues --- 0.28467 0.28873 0.29541 0.30293 0.30725 Eigenvalues --- 0.32407 0.33451 0.33982 0.34554 0.34698 Eigenvalues --- 0.34721 0.34962 0.35037 0.35084 0.35481 Eigenvalues --- 0.35533 0.35555 0.35578 0.35585 0.35690 Eigenvalues --- 0.35715 0.35997 0.36053 0.36219 0.36550 Eigenvalues --- 0.38501 0.39375 0.40567 0.42254 0.42802 Eigenvalues --- 0.43394 0.44354 0.46087 0.46323 0.46977 Eigenvalues --- 0.47056 0.47141 0.47283 0.47801 0.48240 Eigenvalues --- 0.48471 0.48654 0.49362 0.51796 0.52378 Eigenvalues --- 0.53083 0.53946 0.54259 0.56217 0.60418 Eigenvalues --- 0.65984 0.67041 1.30951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.42889413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32903423D-03 Quartic linear search produced a step of -0.28555. Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65468 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55510 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48928 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56707 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 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1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15094 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92454 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91615 -0.00000 0.00000 -0.00000 -0.00000 1.91615 A20 1.89779 -0.00000 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0.00000 0.00000 -3.13011 D82 0.00482 -0.00000 0.00000 -0.00000 0.00000 0.00482 D83 0.00845 0.00000 0.00000 -0.00000 0.00000 0.00845 D84 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 0.00000 -0.00000 -0.00000 -3.11642 D88 0.01592 -0.00000 0.00000 -0.00000 0.00000 0.01592 D89 3.14034 0.00000 -0.00000 0.00000 0.00000 3.14034 D90 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D91 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D92 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D93 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D96 3.13946 0.00000 -0.00000 0.00000 -0.00000 3.13946 D97 -0.00040 0.00000 -0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13799 0.00000 -0.00000 0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.228485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928277 6.666311 2 9 0 -2.012125 10.806860 2.820630 3 9 0 2.347942 9.408372 -0.072966 4 8 0 1.087464 8.426228 4.446924 5 7 0 1.127589 11.186088 5.097258 6 7 0 2.117630 10.906774 5.974737 7 7 0 2.737404 12.579396 4.591089 8 7 0 -0.487011 7.382605 6.488839 9 7 0 3.761061 4.252762 12.000353 10 6 0 3.055592 11.765464 5.631101 11 6 0 1.519777 12.182379 4.282826 12 6 0 -0.105043 10.428594 5.106134 13 6 0 -0.056469 9.192654 4.168627 14 6 0 -1.346572 8.331806 4.367055 15 6 0 -1.353513 7.107222 3.441429 16 6 0 -1.470720 7.876721 5.798012 17 6 0 -2.190354 7.236006 8.031300 18 6 0 -0.870743 7.018991 7.765148 19 6 0 2.981798 4.723992 11.286729 20 6 0 0.123781 6.437844 8.684451 21 6 0 -0.112213 6.381205 10.061852 22 6 0 0.818539 5.818635 10.917114 23 6 0 2.013404 5.306757 10.403150 24 6 0 2.264186 5.366733 9.030198 25 6 0 1.324694 5.928482 8.182358 26 6 0 0.058023 9.654072 2.719152 27 6 0 1.168261 9.311382 1.951950 28 6 0 1.265869 9.754714 0.644592 29 6 0 0.293972 10.539156 0.050141 30 6 0 -0.818768 10.888941 0.804420 31 6 0 -0.913276 10.444062 2.109441 32 1 0 4.001377 11.812105 6.152055 33 1 0 0.892563 12.581578 3.498834 34 1 0 0.947417 8.008158 5.317036 35 1 0 -2.208149 8.960397 4.132000 36 1 0 -2.740274 7.011971 8.932400 37 1 0 -1.024437 6.795913 10.475529 38 1 0 0.629908 5.780553 11.983620 39 1 0 3.191981 4.971190 8.633531 40 1 0 1.514374 5.970752 7.117105 41 1 0 1.950702 8.702596 2.383684 42 1 0 0.410677 10.865280 -0.976094 43 1 0 -1.614027 11.500577 0.395481 44 1 0 -0.927001 11.085903 4.822164 45 1 0 -0.255370 10.104990 6.135546 46 1 0 -0.463320 6.500794 3.615258 47 1 0 -2.237196 6.493041 3.627205 48 1 0 -1.365121 7.414036 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898980 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467662 3.896750 5.601853 2.835732 0.000000 6 N 5.938917 5.197428 6.234819 3.090075 1.352098 7 N 7.652154 5.369771 5.653360 4.471229 2.188382 8 N 2.551974 5.244735 7.429535 2.781643 4.360036 9 N 9.344389 12.670959 13.203873 9.034391 10.132073 10 C 7.221308 5.873622 6.212330 4.052938 2.082753 11 C 6.630925 4.062561 5.230095 3.784507 1.345253 12 C 4.112734 3.000596 5.820745 2.422004 1.446810 13 C 4.043137 2.871819 4.880455 1.404793 2.497625 14 C 2.845481 2.993373 5.875561 2.437176 3.847285 15 C 3.701189 3.808738 5.598843 2.951130 5.053196 16 C 1.736481 4.212319 7.169137 2.944776 4.265463 17 C 1.719293 6.319323 9.539101 5.000847 5.934686 18 C 2.540948 6.332374 8.803699 4.101890 5.336260 19 C 8.190418 11.559212 12.303978 8.004873 9.138180 20 C 3.986012 7.618057 9.511219 4.779015 6.035015 21 C 4.702222 8.696630 10.859588 6.094978 7.019345 22 C 6.074580 9.922101 11.662210 6.981061 7.923117 23 C 6.760690 10.195618 11.255406 6.787126 7.968920 24 C 6.291604 9.297341 9.960394 5.634854 7.115108 25 C 4.977273 7.980042 9.017043 4.499831 6.099108 26 C 5.267771 2.371651 3.619395 2.356385 3.024307 27 C 6.426003 3.620209 2.345494 2.648570 3.661849 28 C 7.587516 4.072763 1.343773 4.031679 4.679123 29 C 7.827367 3.614604 2.347897 4.942246 5.156242 30 C 6.911640 2.344343 3.604156 4.792339 4.722824 31 C 5.598154 1.358264 4.058460 3.679462 3.693614 32 H 7.999964 6.947742 6.874785 4.781477 3.124604 33 H 6.828882 3.470850 4.994509 4.266590 2.134851 34 H 4.147482 4.777411 5.742316 0.975443 3.190612 35 H 2.841475 2.273223 6.216140 3.353443 4.124631 36 H 2.455451 7.230845 10.617406 6.063926 6.862356 37 H 4.426260 8.698316 11.378429 6.592582 7.268470 38 H 6.772890 10.779818 12.707241 8.000671 8.768664 39 H 7.115419 9.743078 9.808367 5.821851 7.442573 40 H 4.917050 7.367756 8.013064 3.652599 5.606168 41 H 6.571880 4.508087 2.586707 2.253557 3.769447 42 H 8.859229 4.504276 2.586739 5.984659 6.123928 43 H 7.343921 2.553639 4.504883 5.758808 5.451795 44 H 4.190490 2.293796 6.123860 3.357491 2.075344 45 H 3.522609 3.816736 6.768171 2.733659 2.039459 46 H 4.200993 4.644614 5.473592 2.608428 5.165201 47 H 3.440700 4.394343 6.573729 3.932240 5.958819 48 H 4.593720 3.480181 4.883788 3.354574 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403510 0.000000 9 N 9.126049 11.192761 7.630126 0.000000 10 C 1.317273 1.358438 5.700457 9.874500 0.000000 11 C 2.201627 1.317294 5.650798 11.289925 2.085759 12 C 2.433805 3.601489 3.366871 10.030848 3.471661 13 C 3.305594 4.410694 2.974059 10.015588 4.294544 14 C 4.606061 5.896700 2.478265 10.049565 5.724236 15 C 5.736121 6.928348 3.180152 10.371209 6.777470 16 C 4.699863 6.424961 1.299644 8.886712 5.969731 17 C 6.021853 8.041745 2.302619 7.750644 7.334637 18 C 5.220230 7.349250 1.381459 6.858761 6.519147 19 C 8.197001 10.324664 6.490040 1.156965 9.031827 20 C 5.593685 7.829770 2.467053 5.385128 6.804557 21 C 6.492879 8.744548 3.729570 4.826004 7.658772 22 C 7.211371 9.455607 4.874431 3.504826 8.265054 23 C 7.140160 9.337853 5.087539 2.591577 8.097747 24 C 6.328457 8.482459 4.253391 3.507619 7.288617 25 C 5.503247 7.689448 2.874849 4.829183 6.601158 26 C 4.050936 4.386427 4.434768 11.359020 4.682184 27 C 4.430507 4.484102 5.200333 11.544810 4.808398 28 C 5.519347 5.071398 6.546351 12.862767 5.666701 29 C 6.209808 5.545552 7.213222 13.940840 6.346455 30 C 5.946002 5.462862 6.687082 13.797196 6.251065 31 C 4.933661 4.903640 5.360349 12.570273 5.468099 32 H 2.097515 2.150111 6.315023 9.560544 1.080776 33 H 3.230457 2.143936 6.154078 12.242274 3.145043 34 H 3.194361 4.962586 1.955000 8.166170 4.319767 35 H 5.088854 6.145438 3.317594 10.940945 6.150015 36 H 6.893221 8.935779 3.344481 7.700191 8.190625 37 H 6.857761 9.067897 4.065308 5.629716 8.050563 38 H 8.037295 10.262324 5.831526 3.484042 9.058565 39 H 6.592007 8.627442 4.893833 3.489339 7.429357 40 H 5.102277 7.179883 2.528555 5.643156 6.177560 41 H 4.216862 4.530023 4.953496 10.749825 4.598659 42 H 7.157477 6.272590 8.286139 14.944519 7.173628 43 H 6.738395 6.140190 7.440220 14.700186 7.020486 44 H 3.260413 3.963808 4.084827 10.963400 4.120343 45 H 2.509950 4.179082 2.754968 9.207402 3.738197 46 H 5.625043 6.938752 3.005931 9.654474 6.645534 47 H 6.629966 7.919560 3.470363 10.540757 7.734834 48 H 6.094968 6.952535 4.187804 11.337926 6.996772 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381722 1.552039 0.000000 14 C 4.801038 2.546400 1.563585 0.000000 15 C 5.892449 3.919366 2.561282 1.535069 0.000000 16 C 5.456881 2.975874 2.527188 1.506703 2.481803 17 C 7.230680 4.806010 4.827233 3.916559 4.667312 18 C 6.670961 4.391132 4.280516 3.673817 4.351482 19 C 10.335361 8.959399 8.936856 8.923733 9.274882 20 C 7.370399 5.364960 5.292838 4.938516 5.488145 21 C 8.349500 6.398480 6.529736 6.144851 6.774800 22 C 9.219693 7.474771 7.595506 7.342139 7.890762 23 C 9.218254 7.666773 7.632421 7.541538 7.939984 24 C 8.339347 6.828906 6.607419 6.601071 6.881234 25 C 7.372628 5.635451 5.354668 5.241009 5.571232 26 C 3.312723 2.514788 1.525449 2.537097 3.000095 27 C 3.714723 3.580271 2.535294 3.621696 3.665544 28 C 4.381183 4.715811 3.805695 4.765107 4.657540 29 C 4.703020 5.072919 4.347160 5.118547 5.098354 30 C 4.386466 4.384754 3.844005 4.416999 4.641246 31 C 3.696632 3.103812 2.557418 3.121889 3.619738 32 H 3.128811 4.457661 5.221266 6.625652 7.626156 33 H 1.080463 2.866003 3.582469 4.881403 5.917493 34 H 4.338352 2.647765 1.931233 2.503916 3.102235 35 H 4.929640 2.743647 2.164489 1.092105 2.154425 36 H 8.154734 5.766981 5.886572 4.952449 5.664181 37 H 8.592823 6.547676 6.816036 6.306837 7.048671 38 H 10.053729 8.333321 8.554978 8.272087 8.869218 39 H 8.586392 7.286710 6.950435 7.077783 7.223715 40 H 6.827699 5.151589 4.641306 4.617614 4.798638 41 H 3.987646 3.823205 2.730369 3.865652 3.818623 42 H 5.533633 6.119654 5.429923 6.168927 6.062168 43 H 5.039547 5.061268 4.689256 5.087833 5.352312 44 H 2.734934 1.090096 2.183879 2.822803 4.232995 45 H 3.301403 1.089498 2.177312 2.731751 4.177415 46 H 6.054645 4.216478 2.778103 2.167473 1.091062 47 H 6.849324 4.714009 3.512352 2.172934 1.092074 48 H 5.884423 4.246134 2.832747 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718309 3.028613 2.501397 3.717470 1.398619 22 C 5.973410 4.403442 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158736 3.753399 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767871 10.308130 6.777407 27 C 4.880027 7.248860 6.573116 10.557990 7.394236 28 C 6.129724 8.535386 7.921591 11.895699 8.771848 29 C 6.575767 8.987857 8.559758 12.934506 9.560388 30 C 5.868089 8.212976 7.964354 12.740867 9.099206 31 C 4.528525 6.854996 6.612106 11.494060 7.768914 32 H 6.749551 7.925262 7.022362 8.811683 7.094467 33 H 5.745172 7.656550 7.228627 11.258679 8.076330 34 H 2.469008 4.220078 3.205840 7.110675 3.805752 35 H 2.119847 4.263611 4.330990 9.801675 5.703155 36 H 3.490552 1.079160 2.204014 6.596956 2.931538 37 H 4.821460 2.743593 2.723886 4.582665 2.157448 38 H 6.860634 5.068832 4.645555 2.670836 3.401869 39 H 6.182479 5.870400 4.631771 2.672966 3.401105 40 H 3.779353 4.020153 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305175 9.805950 6.940202 42 H 7.639349 10.053365 9.635626 13.953599 10.630646 43 H 6.506936 8.764956 8.657313 13.625821 9.867029 44 H 3.398053 5.168784 5.020368 9.876397 6.133992 45 H 2.560505 3.945771 3.543681 8.122135 4.482034 46 H 2.769918 4.798397 4.201917 8.595193 5.103466 47 H 2.685975 4.466570 4.389349 9.435876 5.581487 48 H 3.436686 5.699913 5.408048 10.257104 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040888 9.082706 9.042482 7.942149 6.732838 27 C 8.717571 9.627863 9.390104 8.176973 7.091295 28 C 10.097745 11.009883 10.750469 9.516795 8.453487 29 C 10.848405 11.859578 11.726859 10.548797 9.404981 30 C 10.320801 11.430457 11.459388 10.376069 9.145193 31 C 8.966010 10.097963 10.185429 9.152727 7.891724 32 H 7.855113 8.292040 8.021433 7.269412 6.775233 33 H 9.084459 10.038612 10.092020 9.194091 8.147749 34 H 5.126702 6.014274 5.856830 4.743267 3.560543 35 H 6.797670 8.066553 8.396304 7.543775 6.170810 36 H 2.929203 4.245973 5.260068 5.268871 4.273228 37 H 1.084096 2.132282 3.383977 3.866081 3.395510 38 H 2.145861 1.083728 2.153237 3.400708 3.867066 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282435 9.078460 8.709046 7.443278 6.458500 42 H 11.925460 12.926074 12.765309 11.566996 10.444360 43 H 11.040930 12.202729 12.315644 11.279314 10.015977 44 H 7.088892 8.242538 8.555227 7.784609 6.554390 45 H 5.413219 6.510722 6.810493 6.097397 4.912155 46 H 6.457256 7.444837 7.323617 6.168221 4.937909 47 H 6.777370 7.933165 8.086303 7.122032 5.809923 48 H 7.837640 8.941635 8.944132 7.835757 6.553178 26 27 28 29 30 26 C 0.000000 27 C 1.392359 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378597 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656144 5.649871 6.484443 7.252489 7.258321 33 H 3.142396 3.628090 4.034503 4.052565 3.612969 34 H 3.201414 3.615379 4.998359 5.879891 5.637554 35 H 2.759142 4.034347 4.986157 5.041296 4.089309 36 H 7.308599 8.324099 9.605186 10.027074 9.207994 37 H 8.336797 9.153519 10.518903 11.155213 10.503596 38 H 10.057911 10.648519 12.032121 12.851656 12.376138 39 H 8.168901 8.220476 9.508688 10.633685 10.601926 40 H 5.918598 6.161041 7.501570 8.503039 8.335593 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904643 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972049 4.902331 4.955997 4.024025 45 H 3.460244 4.489879 5.708541 6.125555 5.417832 46 H 3.319333 3.650761 4.733175 5.439845 5.223312 47 H 4.010575 4.727225 5.639676 5.964331 5.413315 48 H 2.673698 3.195868 3.932199 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509077 0.000000 33 H 3.124171 4.158893 0.000000 34 H 4.436718 4.949135 4.921893 0.000000 35 H 2.822889 7.125383 4.809186 3.502666 0.000000 36 H 7.853021 8.730491 8.587297 5.259498 5.208010 37 H 9.127583 8.313448 9.264075 5.654008 6.806359 38 H 11.028560 9.041768 10.877247 7.036077 8.933863 39 H 9.453528 7.321950 9.464165 5.025970 8.083251 40 H 7.140076 6.421675 7.561848 2.777177 5.630809 41 H 3.363077 5.298578 4.172495 3.177007 4.518752 42 H 3.383904 8.037420 4.816937 6.932151 6.048096 43 H 2.131885 8.047854 4.133081 6.555889 4.557090 44 H 2.787654 5.156053 2.701677 3.637424 2.575936 45 H 4.093572 4.586329 3.795193 2.552128 3.022852 46 H 4.244916 7.387752 6.231204 2.675513 3.059592 47 H 4.434742 8.578292 6.847054 3.910609 2.518632 48 H 3.076741 7.890715 5.746366 3.774052 2.474206 36 37 38 39 40 36 H 0.000000 37 H 2.317763 0.000000 38 H 4.710038 2.458079 0.000000 39 H 6.280586 4.949823 4.294459 0.000000 40 H 4.741462 4.290159 4.949891 2.472455 0.000000 41 H 8.230988 8.829770 10.121343 7.384087 5.482575 42 H 11.088496 12.237605 13.923243 11.611237 9.522312 43 H 9.710562 11.139517 13.116359 11.558376 9.249113 44 H 6.064563 7.097468 9.047494 8.299532 6.114886 45 H 4.854267 5.511525 7.326966 6.669336 4.602974 46 H 5.806706 6.889504 8.470146 6.394057 4.056495 47 H 5.354202 6.961470 8.863272 7.540244 5.150385 48 H 6.693286 8.112039 9.929973 8.103287 5.716633 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954650 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491734 6.394773 6.057138 4.763911 4.402877 47 H 4.895607 6.878813 5.992311 4.923304 4.823441 48 H 3.557412 5.140406 4.555970 4.423721 4.740259 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771471 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987878270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000017 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2034. 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 585. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000418 -0.000000535 2 9 0.000000013 0.000000094 0.000000036 3 9 0.000000397 0.000000927 0.000000586 4 8 -0.000000100 0.000000493 0.000000104 5 7 0.000000245 -0.000000505 0.000000727 6 7 -0.000001270 0.000000829 0.000000532 7 7 -0.000000760 0.000001138 0.000001428 8 7 0.000000231 -0.000000497 -0.000000229 9 7 -0.000000166 -0.000000540 0.000000182 10 6 0.000000376 -0.000000508 0.000000111 11 6 -0.000000036 0.000000254 -0.000000003 12 6 -0.000000164 0.000000631 0.000000364 13 6 0.000000461 -0.000000544 -0.000000064 14 6 -0.000000216 0.000000046 -0.000000434 15 6 0.000000605 -0.000000227 -0.000000606 16 6 -0.000000057 -0.000000030 -0.000000323 17 6 -0.000000017 -0.000000558 -0.000000312 18 6 -0.000000222 -0.000000355 -0.000000386 19 6 -0.000000796 -0.000000086 -0.000000464 20 6 -0.000000180 -0.000000386 -0.000000413 21 6 -0.000000410 -0.000000703 -0.000000105 22 6 -0.000000584 -0.000000505 -0.000000087 23 6 -0.000000046 -0.000000522 -0.000000190 24 6 0.000000108 -0.000000356 0.000000080 25 6 -0.000000209 0.000000048 -0.000000141 26 6 0.000000232 0.000000291 -0.000000011 27 6 -0.000000004 0.000000673 0.000000438 28 6 0.000001060 0.000000554 -0.000000268 29 6 0.000000309 0.000000569 0.000000555 30 6 0.000000180 0.000000471 0.000000094 31 6 0.000000475 0.000000082 -0.000000032 32 1 -0.000000463 0.000000287 0.000000932 33 1 -0.000000191 0.000000151 0.000000620 34 1 0.000000016 0.000000110 0.000000036 35 1 0.000000273 -0.000000248 -0.000000234 36 1 -0.000000376 -0.000000661 -0.000000610 37 1 -0.000000453 -0.000000773 -0.000000427 38 1 -0.000000570 -0.000000734 -0.000000348 39 1 -0.000000094 0.000000005 -0.000000030 40 1 0.000000053 -0.000000065 -0.000000120 41 1 0.000000443 0.000000464 0.000000245 42 1 0.000000647 0.000000745 0.000000181 43 1 0.000000412 0.000000345 0.000000043 44 1 -0.000000130 -0.000000130 0.000000217 45 1 -0.000000282 -0.000000252 -0.000000041 46 1 0.000000405 0.000000140 -0.000000327 47 1 0.000000447 -0.000000014 -0.000000534 48 1 0.000000469 0.000000269 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000119 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 17 DE= -3.27D-11 DEPred=-3.23D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.10D-05 DXMaxT set to 1.27D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00281 0.00308 0.00390 0.00784 Eigenvalues --- 0.00985 0.01117 0.01300 0.01548 0.01647 Eigenvalues --- 0.01815 0.01899 0.02013 0.02112 0.02126 Eigenvalues --- 0.02175 0.02183 0.02212 0.02214 0.02224 Eigenvalues --- 0.02229 0.02238 0.02243 0.02248 0.02263 Eigenvalues --- 0.02273 0.02277 0.02295 0.02302 0.02323 Eigenvalues --- 0.02391 0.02503 0.02530 0.03082 0.03359 Eigenvalues --- 0.04382 0.04787 0.05027 0.05117 0.05409 Eigenvalues --- 0.05572 0.05617 0.05941 0.06598 0.06803 Eigenvalues --- 0.07112 0.08297 0.08835 0.09555 0.12671 Eigenvalues --- 0.15372 0.15642 0.15895 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16021 0.16085 0.16327 0.16953 0.17467 Eigenvalues --- 0.19148 0.19437 0.20570 0.22027 0.22341 Eigenvalues --- 0.22458 0.22977 0.23482 0.23575 0.23762 Eigenvalues --- 0.24078 0.24437 0.24858 0.24899 0.24994 Eigenvalues --- 0.25026 0.25242 0.25501 0.25872 0.26553 Eigenvalues --- 0.28258 0.28855 0.29529 0.30187 0.30762 Eigenvalues --- 0.32464 0.33534 0.34108 0.34545 0.34707 Eigenvalues --- 0.34737 0.34961 0.35026 0.35052 0.35476 Eigenvalues --- 0.35533 0.35559 0.35585 0.35592 0.35686 Eigenvalues --- 0.35753 0.35992 0.36043 0.36224 0.36684 Eigenvalues --- 0.38622 0.39542 0.40459 0.42265 0.42802 Eigenvalues --- 0.43383 0.44238 0.46088 0.46210 0.46941 Eigenvalues --- 0.47049 0.47169 0.47273 0.47826 0.48124 Eigenvalues --- 0.48454 0.48754 0.49516 0.51647 0.52343 Eigenvalues --- 0.53091 0.53947 0.54684 0.56498 0.60315 Eigenvalues --- 0.65959 0.67318 1.30713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.12417593D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94106145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55510 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48928 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26508 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91615 -0.00000 0.00000 0.00000 0.00000 1.91615 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89778 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93306 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24349 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07427 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22825 D6 -0.88293 -0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97945 0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D11 -3.13792 0.00000 0.00000 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D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.505591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928341 6.666341 2 9 0 -2.012127 10.806852 2.820612 3 9 0 2.347952 9.408344 -0.072957 4 8 0 1.087463 8.426237 4.446934 5 7 0 1.127587 11.186103 5.097248 6 7 0 2.117637 10.906786 5.974717 7 7 0 2.737399 12.579411 4.591069 8 7 0 -0.487017 7.382612 6.488848 9 7 0 3.761058 4.252710 12.000325 10 6 0 3.055601 11.765468 5.631068 11 6 0 1.519770 12.182393 4.282813 12 6 0 -0.105044 10.428609 5.106128 13 6 0 -0.056471 9.192662 4.168631 14 6 0 -1.346574 8.331816 4.367066 15 6 0 -1.353516 7.107222 3.441454 16 6 0 -1.470721 7.876745 5.798027 17 6 0 -2.190348 7.236063 8.031326 18 6 0 -0.870744 7.019013 7.765163 19 6 0 2.981794 4.723953 11.286710 20 6 0 0.123778 6.437849 8.684457 21 6 0 -0.112250 6.381116 10.061849 22 6 0 0.818501 5.818532 10.917102 23 6 0 2.013401 5.306733 10.403140 24 6 0 2.264217 5.366802 9.030198 25 6 0 1.324726 5.928564 8.182368 26 6 0 0.058024 9.654068 2.719152 27 6 0 1.168265 9.311372 1.951958 28 6 0 1.265876 9.754691 0.644595 29 6 0 0.293978 10.539124 0.050133 30 6 0 -0.818764 10.888914 0.804405 31 6 0 -0.913275 10.444049 2.109431 32 1 0 4.001391 11.812106 6.152012 33 1 0 0.892549 12.581598 3.498830 34 1 0 0.947414 8.008168 5.317045 35 1 0 -2.208152 8.960405 4.132006 36 1 0 -2.740266 7.012051 8.932433 37 1 0 -1.024503 6.795756 10.475530 38 1 0 0.629841 5.780376 11.983600 39 1 0 3.192039 4.971322 8.633532 40 1 0 1.514434 5.970905 7.117122 41 1 0 1.950707 8.702593 2.383701 42 1 0 0.410685 10.865237 -0.976106 43 1 0 -1.614024 11.500545 0.395458 44 1 0 -0.927001 11.085916 4.822149 45 1 0 -0.255377 10.105014 6.135542 46 1 0 -0.463320 6.500799 3.615286 47 1 0 -2.237195 6.493040 3.627239 48 1 0 -1.365128 7.414024 2.394273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898974 0.000000 3 F 8.713655 5.416535 0.000000 4 O 4.654691 4.233168 4.794036 0.000000 5 N 5.467638 3.896756 5.601851 2.835732 0.000000 6 N 5.938896 5.197434 6.234801 3.090064 1.352098 7 N 7.652128 5.369775 5.653359 4.471232 2.188382 8 N 2.551974 5.244743 7.429530 2.781645 4.360051 9 N 9.344394 12.670974 13.203847 9.034387 10.132107 10 C 7.221286 5.873626 6.212302 4.052925 2.082754 11 C 6.630899 4.062566 5.230102 3.784512 1.345253 12 C 4.112711 3.000603 5.820743 2.422004 1.446809 13 C 4.043128 2.871822 4.880455 1.404793 2.497625 14 C 2.845482 2.993374 5.875563 2.437177 3.847285 15 C 3.701203 3.808737 5.598849 2.951131 5.053197 16 C 1.736481 4.212322 7.169137 2.944775 4.265461 17 C 1.719293 6.319323 9.539097 5.000842 5.934672 18 C 2.540949 6.332382 8.803694 4.101889 5.336266 19 C 8.190422 11.559227 12.303955 8.004869 9.138212 20 C 3.986014 7.618068 9.511209 4.779014 6.035033 21 C 4.702221 8.696677 10.859604 6.095006 7.019428 22 C 6.074581 9.922144 11.662220 6.981084 7.923198 23 C 6.760695 10.195633 11.255388 6.787124 7.968950 24 C 6.291610 9.297324 9.960347 5.634820 7.115075 25 C 4.977280 7.980019 9.016998 4.499792 6.099061 26 C 5.267766 2.371652 3.619395 2.356383 3.024308 27 C 6.426001 3.620210 2.345494 2.648566 3.661847 28 C 7.587515 4.072763 1.343773 4.031675 4.679122 29 C 7.827366 3.614603 2.347897 4.942244 5.156244 30 C 6.911637 2.344342 3.604156 4.792337 4.722828 31 C 5.598150 1.358264 4.058460 3.679462 3.693618 32 H 7.999944 6.947745 6.874749 4.781461 3.124605 33 H 6.828856 3.470857 4.994537 4.266605 2.134851 34 H 4.147477 4.777416 5.742310 0.975443 3.190619 35 H 2.841472 2.273224 6.216144 3.353445 4.124631 36 H 2.455448 7.230841 10.617402 6.063921 6.862336 37 H 4.426259 8.698394 11.378473 6.592635 7.268601 38 H 6.772888 10.779880 12.707267 8.000708 8.768780 39 H 7.115426 9.743038 9.808292 5.821793 7.442498 40 H 4.917061 7.367701 8.012988 3.652515 5.606054 41 H 6.571878 4.508088 2.586708 2.253552 3.769441 42 H 8.859229 4.504276 2.586738 5.984656 6.123931 43 H 7.343918 2.553638 4.504883 5.758807 5.451801 44 H 4.190468 2.293802 6.123857 3.357490 2.075343 45 H 3.522578 3.816740 6.768170 2.733661 2.039461 46 H 4.201009 4.644610 5.473591 2.608425 5.165198 47 H 3.440721 4.394346 6.573737 3.932239 5.958819 48 H 4.593731 3.480181 4.883799 3.354579 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412295 6.403526 0.000000 9 N 9.126089 11.192806 7.630125 0.000000 10 C 1.317273 1.358438 5.700470 9.874545 0.000000 11 C 2.201627 1.317294 5.650813 11.289962 2.085760 12 C 2.433806 3.601488 3.366885 10.030874 3.471661 13 C 3.305588 4.410695 2.974064 10.015592 4.294536 14 C 4.606058 5.896701 2.478262 10.049560 5.724231 15 C 5.736114 6.928351 3.180137 10.371181 6.777461 16 C 4.699860 6.424959 1.299644 8.886711 5.969727 17 C 6.021842 8.041730 2.302618 7.750650 7.334626 18 C 5.220238 7.349258 1.381459 6.858762 6.519155 19 C 8.197039 10.324706 6.490039 1.156965 9.031870 20 C 5.593707 7.829791 2.467053 5.385129 6.804579 21 C 6.492975 8.744644 3.729582 4.826004 7.658874 22 C 7.211466 9.455705 4.874440 3.504827 8.265157 23 C 7.140195 9.337890 5.087539 2.591576 8.097784 24 C 6.328417 8.482422 4.253380 3.507618 7.288573 25 C 5.503191 7.689397 2.874835 4.829182 6.601099 26 C 4.050927 4.386428 4.434770 11.359018 4.682172 27 C 4.430490 4.484101 5.200331 11.544797 4.808375 28 C 5.519332 5.071398 6.546348 12.862750 5.666679 29 C 6.209799 5.545554 7.213222 13.940830 6.346441 30 C 5.945999 5.462865 6.687084 13.797195 6.251058 31 C 4.933659 4.903643 5.360353 12.570277 5.468094 32 H 2.097515 2.150111 6.315036 9.560596 1.080776 33 H 3.230458 2.143936 6.154094 12.242310 3.145044 34 H 3.194360 4.962595 1.955003 8.166167 4.319764 35 H 5.088854 6.145439 3.317595 10.940946 6.150013 36 H 6.893204 8.935757 3.344481 7.700204 8.190608 37 H 6.857909 9.068045 4.065332 5.629714 8.050720 38 H 8.037430 10.262466 5.831538 3.484044 9.058715 39 H 6.591916 8.627353 4.893817 3.489339 7.429255 40 H 5.102143 7.179759 2.528527 5.643154 6.177420 41 H 4.216839 4.530019 4.953492 10.749805 4.598628 42 H 7.157468 6.272593 8.286138 14.944507 7.173614 43 H 6.738396 6.140194 7.440222 14.700189 7.020484 44 H 3.260417 3.963805 4.084842 10.963431 4.120347 45 H 2.509959 4.179084 2.754987 9.207437 3.738205 46 H 5.625031 6.938752 3.005913 9.654437 6.645519 47 H 6.629960 7.919562 3.470341 10.540716 7.734825 48 H 6.094967 6.952543 4.187793 11.337898 6.996767 11 12 13 14 15 11 C 0.000000 12 C 2.528563 0.000000 13 C 3.381725 1.552039 0.000000 14 C 4.801039 2.546400 1.563585 0.000000 15 C 5.892454 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481802 17 C 7.230665 4.805999 4.827227 3.916558 4.667313 18 C 6.670968 4.391139 4.280517 3.673816 4.351472 19 C 10.335397 8.959424 8.936860 8.923728 9.274855 20 C 7.370418 5.364976 5.292841 4.938513 5.488128 21 C 8.349585 6.398549 6.529772 6.144863 6.774777 22 C 9.219778 7.474836 7.595537 7.342147 7.890735 23 C 9.218285 7.666796 7.632425 7.541535 7.939960 24 C 8.339314 6.828881 6.607392 6.601055 6.881215 25 C 7.372581 5.635414 5.354635 5.240991 5.571219 26 C 3.312728 2.514788 1.525449 2.537098 3.000098 27 C 3.714728 3.580269 2.535293 3.621698 3.665550 28 C 4.381190 4.715810 3.805694 4.765108 4.657544 29 C 4.703029 5.072920 4.347161 5.118548 5.098357 30 C 4.386474 4.384757 3.844006 4.417000 4.641248 31 C 3.696638 3.103815 2.557419 3.121890 3.619740 32 H 3.128812 4.457662 5.221257 6.625646 7.626145 33 H 1.080463 2.866001 3.582480 4.881410 5.917508 34 H 4.338362 2.647771 1.931234 2.503916 3.102229 35 H 4.929640 2.743647 2.164490 1.092105 2.154426 36 H 8.154711 5.766964 5.886563 4.952447 5.664185 37 H 8.592958 6.547786 6.816099 6.306864 7.048651 38 H 10.053851 8.333412 8.555025 8.272101 8.869188 39 H 8.586314 7.286653 6.950386 7.077758 7.223698 40 H 6.827585 5.151498 4.641234 4.617583 4.798634 41 H 3.987649 3.823200 2.730368 3.865654 3.818630 42 H 5.533642 6.119656 5.429923 6.168928 6.062171 43 H 5.039555 5.061272 4.689257 5.087832 5.352311 44 H 2.734928 1.090096 2.183877 2.822802 4.232995 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054647 4.216475 2.778101 2.167472 1.091062 47 H 6.849329 4.714009 3.512353 2.172935 1.092074 48 H 5.884434 4.246139 2.832752 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607516 5.701811 0.000000 20 C 3.597823 2.533556 1.473746 4.228169 0.000000 21 C 4.718318 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403438 3.772191 2.452458 2.418863 23 C 6.320691 5.198011 4.267215 1.434613 2.793558 24 C 5.540443 4.933055 3.762725 2.453573 2.418296 25 C 4.158727 3.753412 2.486609 3.719396 1.397762 26 C 3.869808 6.254687 5.767872 10.308128 6.777407 27 C 4.880027 7.248856 6.573113 10.557979 7.394230 28 C 6.129723 8.535383 7.921588 11.895685 8.771842 29 C 6.575768 8.987855 8.559757 12.934498 9.560386 30 C 5.868090 8.212975 7.964357 12.740868 9.099208 31 C 4.528526 6.854994 6.612109 11.494065 7.768919 32 H 6.749547 7.925252 7.022371 8.811732 7.094491 33 H 5.745172 7.656535 7.228634 11.258713 8.076348 34 H 2.469007 4.220073 3.205839 7.110673 3.805751 35 H 2.119846 4.263610 4.330991 9.801676 5.703157 36 H 3.490550 1.079160 2.204015 6.596968 2.931544 37 H 4.821481 2.743574 2.723890 4.582663 2.157450 38 H 6.860644 5.068822 4.645556 2.670837 3.401869 39 H 6.182467 5.870416 4.631771 2.672966 3.401105 40 H 3.779337 4.020173 2.684689 4.592766 2.146741 41 H 4.903654 7.155048 6.305169 9.805932 6.940192 42 H 7.639349 10.053363 9.635625 13.953588 10.630643 43 H 6.506936 8.764955 8.657317 13.625825 9.867033 44 H 3.398051 5.168775 5.020378 9.876427 6.134011 45 H 2.560500 3.945756 3.543690 8.122169 4.482056 46 H 2.769918 4.798401 4.201907 8.595158 5.103445 47 H 2.685971 4.466571 4.389333 9.435837 5.581460 48 H 3.436685 5.699914 5.408041 10.257078 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384571 0.000000 26 C 8.040921 9.082733 9.042482 7.942118 6.732803 27 C 8.717595 9.627881 9.390094 8.176933 7.091254 28 C 10.097768 11.009900 10.750457 9.516753 8.453444 29 C 10.848434 11.859601 11.726853 10.548759 9.404942 30 C 10.320837 11.430488 11.459390 10.376038 9.145160 31 C 8.966049 10.097997 10.185434 9.152700 7.891693 32 H 7.855223 8.292153 8.021475 7.269365 6.775171 33 H 9.084538 10.038691 10.092050 9.194063 8.147709 34 H 5.126729 6.014296 5.856828 4.743236 3.560504 35 H 6.797689 8.066568 8.396306 7.543762 6.170795 36 H 2.929185 4.245965 5.260080 5.268895 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282452 9.078471 8.709030 7.443233 6.458454 42 H 11.925488 12.926095 12.765301 11.566957 10.444321 43 H 11.040969 12.202763 12.315649 11.279286 10.015946 44 H 7.088965 8.242607 8.555255 7.784588 6.554359 45 H 5.413298 6.510796 6.810525 6.097380 4.912123 46 H 6.457225 7.444802 7.323586 6.168200 4.937894 47 H 6.777324 7.933117 8.086268 7.122015 5.809915 48 H 7.837622 8.941613 8.944109 7.835737 6.553163 26 27 28 29 30 26 C 0.000000 27 C 1.392359 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784565 2.378597 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656129 5.649843 6.484415 7.252470 7.258311 33 H 3.142414 3.628114 4.034530 4.052592 3.612990 34 H 3.201414 3.615374 4.998355 5.879888 5.637553 35 H 2.759145 4.034350 4.986160 5.041300 4.089313 36 H 7.308594 8.324094 9.605181 10.027070 9.207990 37 H 8.336858 9.153570 10.518954 11.155272 10.503662 38 H 10.057955 10.648553 12.032155 12.851697 12.376188 39 H 8.168846 8.220409 9.508619 10.633622 10.601871 40 H 5.918526 6.160964 7.501495 8.502969 8.335528 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904643 3.400291 2.142740 1.083114 2.163868 43 H 3.406578 3.867338 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902328 4.955997 4.024027 45 H 3.460244 4.489877 5.708540 6.125557 5.417834 46 H 3.319331 3.650760 4.733173 5.439842 5.223308 47 H 4.010580 4.727232 5.639684 5.964338 5.413321 48 H 2.673706 3.195881 3.932210 4.244276 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509069 0.000000 33 H 3.124187 4.158893 0.000000 34 H 4.436719 4.949130 4.921908 0.000000 35 H 2.822892 7.125381 4.809189 3.502666 0.000000 36 H 7.853017 8.730476 8.587273 5.259493 5.208006 37 H 9.127652 8.313614 9.264200 5.654057 6.806395 38 H 11.028612 9.041932 10.877361 7.036111 8.933886 39 H 9.453478 7.321838 9.464096 5.025918 8.083228 40 H 7.140011 6.421528 7.561749 2.777090 5.630779 41 H 3.363077 5.298542 4.172516 3.177000 4.518755 42 H 3.383904 8.037400 4.816964 6.932148 6.048099 43 H 2.131885 8.047849 4.133099 6.555889 4.557092 44 H 2.787655 5.156058 2.701666 3.637429 2.575936 45 H 4.093574 4.586339 3.795188 2.552137 3.022849 46 H 4.244913 7.387733 6.231217 2.675503 3.059592 47 H 4.434747 8.578281 6.847067 3.910600 2.518635 48 H 3.076745 7.890707 5.746388 3.774050 2.474207 36 37 38 39 40 36 H 0.000000 37 H 2.317708 0.000000 38 H 4.710017 2.458074 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290161 4.949890 2.472453 0.000000 41 H 8.230982 8.829813 10.121369 7.384015 5.482493 42 H 11.088493 12.237663 13.923283 11.611171 9.522242 43 H 9.710558 11.139588 13.116413 11.558324 9.249050 44 H 6.064548 7.097584 9.047591 8.299481 6.114805 45 H 4.854245 5.511646 7.327066 6.669289 4.602889 46 H 5.806714 6.889476 8.470106 6.394039 4.056496 47 H 5.354207 6.961418 8.863213 7.540237 5.150401 48 H 6.693290 8.112028 9.929950 8.103266 5.716623 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461778 5.954651 4.498834 0.000000 45 H 4.572734 7.183113 6.061517 1.771510 0.000000 46 H 3.491736 6.394770 6.057133 4.763908 4.402874 47 H 4.895614 6.878820 5.992316 4.923305 4.823436 48 H 3.557427 5.140412 4.555970 4.423724 4.740260 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771471 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989536260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000089 -0.000001 0.000013 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 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2248 201. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000143 -0.000000481 -0.000000654 2 9 0.000000165 0.000000036 0.000000207 3 9 0.000000362 0.000000947 0.000000657 4 8 -0.000000312 0.000000484 0.000000022 5 7 0.000000780 -0.000000513 0.000001053 6 7 -0.000000833 -0.000000824 -0.000000624 7 7 0.000000260 -0.000000625 -0.000000243 8 7 0.000000430 -0.000000367 0.000000379 9 7 -0.000000041 -0.000000594 0.000000369 10 6 -0.000001315 0.000001747 0.000001783 11 6 -0.000000049 0.000001584 0.000000713 12 6 -0.000000598 0.000000680 0.000000657 13 6 0.000000819 -0.000000712 -0.000000485 14 6 -0.000000289 -0.000000060 -0.000000470 15 6 0.000000895 -0.000000129 -0.000000692 16 6 -0.000000170 0.000000045 -0.000000554 17 6 0.000000053 -0.000000959 -0.000000250 18 6 -0.000000350 -0.000000217 -0.000000447 19 6 -0.000000869 -0.000000055 -0.000000618 20 6 -0.000000121 -0.000000453 -0.000000317 21 6 -0.000000403 -0.000000551 -0.000000215 22 6 -0.000000350 -0.000000615 0.000000033 23 6 -0.000000222 -0.000000391 -0.000000328 24 6 0.000000344 -0.000000474 0.000000266 25 6 -0.000000598 0.000000040 -0.000000090 26 6 0.000000031 0.000000385 -0.000000015 27 6 -0.000000122 0.000000775 0.000000384 28 6 0.000001195 0.000000509 -0.000000498 29 6 0.000000306 0.000000581 0.000000726 30 6 0.000000146 0.000000480 0.000000104 31 6 0.000000480 -0.000000051 0.000000012 32 1 -0.000000545 0.000000188 0.000000852 33 1 -0.000000303 0.000000069 0.000000603 34 1 -0.000000204 0.000000120 0.000000180 35 1 0.000000391 -0.000000186 -0.000000345 36 1 -0.000000341 -0.000000729 -0.000000597 37 1 -0.000000458 -0.000000701 -0.000000529 38 1 -0.000000505 -0.000000712 -0.000000403 39 1 -0.000000210 0.000000004 0.000000021 40 1 -0.000000026 -0.000000078 -0.000000172 41 1 0.000000435 0.000000405 0.000000146 42 1 0.000000645 0.000000761 0.000000132 43 1 0.000000496 0.000000343 0.000000007 44 1 -0.000000183 -0.000000029 0.000000237 45 1 -0.000000090 -0.000000220 0.000000008 46 1 0.000000328 0.000000126 -0.000000319 47 1 0.000000361 0.000000017 -0.000000514 48 1 0.000000445 0.000000401 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001152 RMS 0.000000218 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 18 DE= 6.37D-12 DEPred=-6.51D-11 R=-9.79D-02 Trust test=-9.79D-02 RLast= 2.16D-04 DXMaxT set to 6.33D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00283 0.00305 0.00370 0.00781 Eigenvalues --- 0.00981 0.01118 0.01297 0.01537 0.01646 Eigenvalues --- 0.01816 0.01896 0.02005 0.02111 0.02126 Eigenvalues --- 0.02175 0.02183 0.02212 0.02214 0.02225 Eigenvalues --- 0.02229 0.02237 0.02243 0.02249 0.02264 Eigenvalues --- 0.02275 0.02295 0.02296 0.02307 0.02324 Eigenvalues --- 0.02390 0.02503 0.02531 0.03211 0.03526 Eigenvalues --- 0.04352 0.04766 0.04990 0.05109 0.05386 Eigenvalues --- 0.05557 0.05614 0.05939 0.06579 0.06798 Eigenvalues --- 0.07151 0.08296 0.08857 0.09516 0.12634 Eigenvalues --- 0.15319 0.15615 0.15894 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16015 0.16070 0.16324 0.16960 0.17504 Eigenvalues --- 0.19048 0.19433 0.20595 0.22025 0.22303 Eigenvalues --- 0.22440 0.22970 0.23489 0.23512 0.23702 Eigenvalues --- 0.24062 0.24406 0.24834 0.24904 0.24994 Eigenvalues --- 0.25021 0.25225 0.25485 0.25872 0.26496 Eigenvalues --- 0.28134 0.28809 0.29525 0.30152 0.30798 Eigenvalues --- 0.32515 0.33581 0.34103 0.34526 0.34704 Eigenvalues --- 0.34743 0.34879 0.34962 0.35047 0.35473 Eigenvalues --- 0.35532 0.35559 0.35585 0.35590 0.35680 Eigenvalues --- 0.35785 0.35943 0.36044 0.36206 0.36713 Eigenvalues --- 0.38679 0.39423 0.40337 0.42270 0.42802 Eigenvalues --- 0.43386 0.44152 0.46065 0.46093 0.46856 Eigenvalues --- 0.47046 0.47176 0.47259 0.47747 0.48090 Eigenvalues --- 0.48437 0.48762 0.49601 0.51650 0.52288 Eigenvalues --- 0.53085 0.53933 0.55078 0.56850 0.60330 Eigenvalues --- 0.66093 0.67171 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.58796493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30712305D-03 Quartic linear search produced a step of -0.51980. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55510 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48928 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 -0.00000 0.00000 0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26508 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91615 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89778 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.572367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973634 7.928310 6.666325 2 9 0 -2.012127 10.806857 2.820623 3 9 0 2.347939 9.408357 -0.072970 4 8 0 1.087463 8.426233 4.446926 5 7 0 1.127593 11.186092 5.097254 6 7 0 2.117632 10.906773 5.974734 7 7 0 2.737414 12.579393 4.591088 8 7 0 -0.487013 7.382610 6.488843 9 7 0 3.761060 4.252742 12.000343 10 6 0 3.055599 11.765458 5.631098 11 6 0 1.519786 12.182380 4.282822 12 6 0 -0.105042 10.428603 5.106128 13 6 0 -0.056470 9.192658 4.168626 14 6 0 -1.346573 8.331811 4.367059 15 6 0 -1.353516 7.107223 3.441440 16 6 0 -1.470719 7.876734 5.798019 17 6 0 -2.190350 7.236035 8.031312 18 6 0 -0.870742 7.019003 7.765155 19 6 0 2.981797 4.723978 11.286723 20 6 0 0.123780 6.437848 8.684454 21 6 0 -0.112237 6.381151 10.061850 22 6 0 0.818514 5.818576 10.917108 23 6 0 2.013404 5.306749 10.403147 24 6 0 2.264209 5.366782 9.030202 25 6 0 1.324717 5.928537 8.182366 26 6 0 0.058021 9.654069 2.719149 27 6 0 1.168259 9.311376 1.951948 28 6 0 1.265866 9.754701 0.644588 29 6 0 0.293967 10.539139 0.050134 30 6 0 -0.818772 10.888927 0.804411 31 6 0 -0.913278 10.444056 2.109435 32 1 0 4.001383 11.812095 6.152053 33 1 0 0.892574 12.581583 3.498830 34 1 0 0.947415 8.008165 5.317038 35 1 0 -2.208150 8.960401 4.132003 36 1 0 -2.740270 7.012012 8.932416 37 1 0 -1.024480 6.795815 10.475527 38 1 0 0.629864 5.780448 11.983609 39 1 0 3.192021 4.971280 8.633537 40 1 0 1.514415 5.970850 7.117118 41 1 0 1.950701 8.702592 2.383685 42 1 0 0.410671 10.865258 -0.976104 43 1 0 -1.614032 11.500562 0.395470 44 1 0 -0.926996 11.085914 4.822151 45 1 0 -0.255376 10.105003 6.135540 46 1 0 -0.463322 6.500796 3.615268 47 1 0 -2.237198 6.493042 3.627221 48 1 0 -1.365128 7.414033 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898974 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654693 4.233166 4.794041 0.000000 5 N 5.467649 3.896756 5.601857 2.835729 0.000000 6 N 5.938899 5.197433 6.234822 3.090068 1.352097 7 N 7.652140 5.369783 5.653370 4.471226 2.188382 8 N 2.551974 5.244738 7.429535 2.781645 4.360040 9 N 9.344391 12.670965 13.203869 9.034392 10.132084 10 C 7.221291 5.873630 6.212335 4.052931 2.082753 11 C 6.630914 4.062573 5.230102 3.784505 1.345253 12 C 4.112724 3.000597 5.820745 2.422004 1.446810 13 C 4.043132 2.871819 4.880455 1.404793 2.497625 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701196 3.808736 5.598844 2.951131 5.053196 16 C 1.736481 4.212319 7.169137 2.944775 4.265460 17 C 1.719293 6.319320 9.539100 5.000845 5.934677 18 C 2.540949 6.332376 8.803699 4.101891 5.336260 19 C 8.190420 11.559218 12.303975 8.004874 9.138190 20 C 3.986013 7.618061 9.511219 4.779017 6.035020 21 C 4.702221 8.696655 10.859604 6.094998 7.019391 22 C 6.074580 9.922124 11.662224 6.981079 7.923160 23 C 6.760693 10.195624 11.255404 6.787128 7.968929 24 C 6.291608 9.297329 9.960375 5.634836 7.115078 25 C 4.977277 7.980026 9.017023 4.499809 6.099070 26 C 5.267768 2.371651 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648570 3.661852 28 C 7.587515 4.072763 1.343773 4.031679 4.679127 29 C 7.827365 3.614604 2.347897 4.942246 5.156249 30 C 6.911636 2.344343 3.604156 4.792339 4.722832 31 C 5.598150 1.358265 4.058460 3.679462 3.693621 32 H 7.999945 6.947750 6.874791 4.781469 3.124604 33 H 6.828875 3.470866 4.994518 4.266591 2.134851 34 H 4.147479 4.777411 5.742316 0.975443 3.190610 35 H 2.841472 2.273222 6.216141 3.353444 4.124632 36 H 2.455449 7.230840 10.617406 6.063924 6.862344 37 H 4.426258 8.698359 11.378461 6.592617 7.268546 38 H 6.772888 10.779852 12.707265 8.000697 8.768729 39 H 7.115423 9.743053 9.808332 5.821818 7.442516 40 H 4.917057 7.367722 8.013025 3.652549 5.606088 41 H 6.571879 4.508087 2.586707 2.253557 3.769447 42 H 8.859227 4.504276 2.586739 5.984659 6.123935 43 H 7.343917 2.553639 4.504883 5.758808 5.451804 44 H 4.190485 2.293795 6.123855 3.357491 2.075344 45 H 3.522591 3.816732 6.768172 2.733661 2.039459 46 H 4.201001 4.644611 5.473590 2.608428 5.165199 47 H 3.440710 4.394343 6.573731 3.932240 5.958819 48 H 4.593724 3.480179 4.883792 3.354577 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403512 0.000000 9 N 9.126059 11.192767 7.630126 0.000000 10 C 1.317273 1.358438 5.700455 9.874506 0.000000 11 C 2.201627 1.317294 5.650803 11.289934 2.085760 12 C 2.433804 3.601489 3.366879 10.030862 3.471661 13 C 3.305591 4.410696 2.974063 10.015592 4.294543 14 C 4.606057 5.896702 2.478264 10.049564 5.724233 15 C 5.736116 6.928351 3.180147 10.371199 6.777467 16 C 4.699854 6.424957 1.299644 8.886712 5.969723 17 C 6.021839 8.041734 2.302619 7.750646 7.334622 18 C 5.220224 7.349247 1.381459 6.858762 6.519140 19 C 8.197009 10.324669 6.490039 1.156965 9.031831 20 C 5.593686 7.829771 2.467053 5.385128 6.804556 21 C 6.492926 8.744596 3.729578 4.826003 7.658819 22 C 7.211416 9.455652 4.874437 3.504826 8.265099 23 C 7.140166 9.337857 5.087539 2.591576 8.097749 24 C 6.328417 8.482418 4.253385 3.507619 7.288570 25 C 5.503198 7.689401 2.874841 4.829183 6.601104 26 C 4.050937 4.386436 4.434770 11.359023 4.682188 27 C 4.430508 4.484110 5.200334 11.544810 4.808401 28 C 5.519351 5.071410 6.546352 12.862765 5.666708 29 C 6.209814 5.545568 7.213223 13.940840 6.346466 30 C 5.946009 5.462879 6.687084 13.797199 6.251077 31 C 4.933666 4.903654 5.360352 12.570277 5.468108 32 H 2.097515 2.150111 6.315019 9.560547 1.080776 33 H 3.230457 2.143936 6.154085 12.242284 3.145044 34 H 3.194354 4.962583 1.955001 8.166172 4.319760 35 H 5.088852 6.145443 3.317595 10.940946 6.150015 36 H 6.893203 8.935764 3.344482 7.700197 8.190607 37 H 6.857841 9.067979 4.065323 5.629714 8.050645 38 H 8.037365 10.262397 5.831534 3.484042 9.058638 39 H 6.591936 8.627366 4.893824 3.489339 7.429273 40 H 5.102180 7.179791 2.528538 5.643155 6.177458 41 H 4.216860 4.530025 4.953496 10.749822 4.598657 42 H 7.157484 6.272608 8.286140 14.944519 7.173641 43 H 6.738404 6.140209 7.440221 14.700190 7.020500 44 H 3.260414 3.963807 4.084839 10.963418 4.120344 45 H 2.509953 4.179083 2.754978 9.207423 3.738199 46 H 5.625036 6.938751 3.005926 9.654462 6.645528 47 H 6.629960 7.919562 3.470354 10.540741 7.734830 48 H 6.094968 6.952542 4.187800 11.337917 6.996774 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481804 17 C 7.230672 4.806007 4.827231 3.916559 4.667313 18 C 6.670962 4.391138 4.280518 3.673818 4.351479 19 C 10.335370 8.959412 8.936860 8.923732 9.274872 20 C 7.370404 5.364970 5.292842 4.938516 5.488139 21 C 8.349546 6.398523 6.529760 6.144860 6.774790 22 C 9.219737 7.474811 7.595527 7.342145 7.890751 23 C 9.218261 7.666786 7.632425 7.541538 7.939976 24 C 8.339314 6.828889 6.607404 6.601064 6.881230 25 C 7.372588 5.635428 5.354650 5.241000 5.571231 26 C 3.312731 2.514788 1.525449 2.537097 3.000095 27 C 3.714728 3.580271 2.535294 3.621697 3.665546 28 C 4.381193 4.715811 3.805695 4.765107 4.657541 29 C 4.703033 5.072919 4.347160 5.118546 5.098354 30 C 4.386480 4.384755 3.844005 4.416999 4.641245 31 C 3.696645 3.103813 2.557418 3.121889 3.619738 32 H 3.128812 4.457661 5.221264 6.625648 7.626152 33 H 1.080463 2.866002 3.582474 4.881410 5.917502 34 H 4.338351 2.647767 1.931233 2.503915 3.102233 35 H 4.929646 2.743647 2.164489 1.092105 2.154425 36 H 8.154723 5.766974 5.886569 4.952448 5.664183 37 H 8.592902 6.547744 6.816076 6.306854 7.048661 38 H 10.053796 8.333377 8.555009 8.272097 8.869204 39 H 8.586329 7.286673 6.950406 7.077771 7.223713 40 H 6.827618 5.151532 4.641264 4.617598 4.798644 41 H 3.987647 3.823204 2.730369 3.865652 3.818625 42 H 5.533647 6.119655 5.429923 6.168926 6.062168 43 H 5.039563 5.061269 4.689256 5.087832 5.352310 44 H 2.734933 1.090096 2.183879 2.822806 4.232997 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054646 4.216478 2.778102 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832748 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398619 22 C 5.973414 4.403439 3.772191 2.452458 2.418862 23 C 6.320691 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762724 2.453572 2.418296 25 C 4.158731 3.753407 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308132 6.777409 27 C 4.880027 7.248859 6.573117 10.557990 7.394237 28 C 6.129724 8.535386 7.921592 11.895698 8.771849 29 C 6.575767 8.987855 8.559758 12.934507 9.560390 30 C 5.868088 8.212974 7.964356 12.740870 9.099208 31 C 4.528525 6.854994 6.612107 11.494064 7.768917 32 H 6.749541 7.925244 7.022352 8.811684 7.094462 33 H 5.745174 7.656546 7.228631 11.258689 8.076337 34 H 2.469006 4.220076 3.205841 7.110677 3.805754 35 H 2.119847 4.263610 4.330991 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821472 2.743580 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182473 5.870409 4.631771 2.672966 3.401105 40 H 3.779344 4.020165 2.684688 4.592766 2.146740 41 H 4.903655 7.155053 6.305175 9.805948 6.940202 42 H 7.639349 10.053363 9.635627 13.953599 10.630647 43 H 6.506935 8.764954 8.657315 13.625825 9.867032 44 H 3.398057 5.168786 5.020379 9.876415 6.134007 45 H 2.560500 3.945764 3.543687 8.122155 4.482048 46 H 2.769920 4.798401 4.201915 8.595181 5.103460 47 H 2.685974 4.466570 4.389343 9.435860 5.581476 48 H 3.436686 5.699914 5.408046 10.257096 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040910 9.082725 9.042485 7.942133 6.732819 27 C 8.717591 9.627880 9.390105 8.176955 7.091276 28 C 10.097764 11.009899 10.750469 9.516777 8.453467 29 C 10.848425 11.859595 11.726860 10.548780 9.404962 30 C 10.320824 11.430477 11.459392 10.376053 9.145175 31 C 8.966034 10.097984 10.185433 9.152712 7.891706 32 H 7.855159 8.292085 8.021433 7.269358 6.775173 33 H 9.084505 10.038655 10.092029 9.194063 8.147716 34 H 5.126722 6.014291 5.856832 4.743251 3.560522 35 H 6.797681 8.066562 8.396305 7.543769 6.170802 36 H 2.929192 4.245967 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282452 9.078475 8.709045 7.443259 6.458479 42 H 11.925480 12.926091 12.765309 11.566978 10.444342 43 H 11.040953 12.202750 12.315648 11.279299 10.015960 44 H 7.088940 8.242582 8.555245 7.784597 6.554372 45 H 5.413268 6.510768 6.810512 6.097386 4.912134 46 H 6.457243 7.444823 7.323607 6.168218 4.937909 47 H 6.777346 7.933142 8.086289 7.122031 5.809927 48 H 7.837633 8.941627 8.944125 7.835753 6.553176 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656148 5.649873 6.484451 7.252501 7.258333 33 H 3.142406 3.628098 4.034515 4.052581 3.612988 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759143 4.034348 4.986158 5.041296 4.089309 36 H 7.308597 8.324097 9.605184 10.027071 9.207990 37 H 8.336836 9.153554 10.518938 11.155250 10.503635 38 H 10.057940 10.648546 12.032148 12.851685 12.376169 39 H 8.168871 8.220442 9.508654 10.633653 10.601896 40 H 5.918557 6.161000 7.501530 8.503001 8.335557 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972045 4.902326 4.955992 4.024021 45 H 3.460244 4.489879 5.708541 6.125555 5.417830 46 H 3.319331 3.650760 4.733173 5.439842 5.223309 47 H 4.010576 4.727227 5.639679 5.964332 5.413316 48 H 2.673700 3.195872 3.932202 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124187 4.158893 0.000000 34 H 4.436718 4.949126 4.921894 0.000000 35 H 2.822890 7.125382 4.809195 3.502665 0.000000 36 H 7.853018 8.730469 8.587288 5.259496 5.208007 37 H 9.127624 8.313530 9.264151 5.654040 6.806380 38 H 11.028592 9.041844 10.877312 7.036101 8.933876 39 H 9.453500 7.321855 9.464109 5.025941 8.083239 40 H 7.140039 6.421565 7.561777 2.777125 5.630792 41 H 3.363077 5.298575 4.172499 3.177007 4.518753 42 H 3.383904 8.037433 4.816953 6.932151 6.048096 43 H 2.131885 8.047868 4.133101 6.555889 4.557090 44 H 2.787651 5.156054 2.701673 3.637426 2.575939 45 H 4.093569 4.586331 3.795191 2.552133 3.022846 46 H 4.244913 7.387744 6.231210 2.675511 3.059591 47 H 4.434743 8.578286 6.847064 3.910606 2.518632 48 H 3.076741 7.890715 5.746379 3.774052 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710025 2.458076 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741484 4.290160 4.949890 2.472454 0.000000 41 H 8.230987 8.829803 10.121367 7.384051 5.482531 42 H 11.088494 12.237642 13.923271 11.611205 9.522275 43 H 9.710558 11.139558 13.116391 11.558348 9.249078 44 H 6.064562 7.097542 9.047555 8.299500 6.114837 45 H 4.854256 5.511600 7.327028 6.669306 4.602920 46 H 5.806711 6.889491 8.470129 6.394057 4.056506 47 H 5.354204 6.961440 8.863241 7.540250 5.150404 48 H 6.693288 8.112033 9.929963 8.103283 5.716635 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954645 4.498828 0.000000 45 H 4.572739 7.183111 6.061512 1.771510 0.000000 46 H 3.491734 6.394770 6.057135 4.763912 4.402876 47 H 4.895609 6.878814 5.992312 4.923307 4.823436 48 H 3.557417 5.140407 4.555968 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987324083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= -0.000053 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= 0.000036 -0.000002 -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 2373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3056 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3139 1518. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000000519 -0.000000571 2 9 0.000000057 0.000000080 0.000000006 3 9 0.000000479 0.000000905 0.000000516 4 8 -0.000000082 0.000000377 -0.000000014 5 7 0.000000249 -0.000000317 0.000000545 6 7 -0.000000912 0.000000378 0.000000610 7 7 -0.000000557 0.000000635 0.000001120 8 7 0.000000155 -0.000000233 -0.000000041 9 7 -0.000000328 -0.000000422 0.000000043 10 6 -0.000000173 0.000000012 0.000000243 11 6 0.000000048 0.000000550 0.000000331 12 6 -0.000000393 0.000000281 0.000000388 13 6 0.000000352 -0.000000228 -0.000000198 14 6 -0.000000000 -0.000000040 -0.000000313 15 6 0.000000612 -0.000000058 -0.000000496 16 6 0.000000019 -0.000000193 -0.000000385 17 6 -0.000000098 -0.000000652 -0.000000343 18 6 -0.000000185 -0.000000356 -0.000000439 19 6 -0.000000358 -0.000000376 -0.000000061 20 6 -0.000000130 -0.000000430 -0.000000329 21 6 -0.000000373 -0.000000538 -0.000000309 22 6 -0.000000535 -0.000000488 -0.000000132 23 6 -0.000000271 -0.000000380 -0.000000281 24 6 0.000000048 -0.000000318 -0.000000026 25 6 -0.000000411 -0.000000056 -0.000000144 26 6 0.000000241 0.000000269 0.000000100 27 6 0.000000156 0.000000599 0.000000325 28 6 0.000000813 0.000000585 -0.000000096 29 6 0.000000450 0.000000592 0.000000434 30 6 0.000000255 0.000000438 0.000000124 31 6 0.000000340 0.000000163 -0.000000005 32 1 -0.000000496 0.000000284 0.000000877 33 1 -0.000000233 0.000000167 0.000000553 34 1 -0.000000009 0.000000053 0.000000108 35 1 0.000000226 -0.000000143 -0.000000285 36 1 -0.000000338 -0.000000705 -0.000000603 37 1 -0.000000451 -0.000000716 -0.000000425 38 1 -0.000000521 -0.000000710 -0.000000294 39 1 -0.000000082 -0.000000059 -0.000000010 40 1 0.000000029 -0.000000086 -0.000000144 41 1 0.000000431 0.000000467 0.000000218 42 1 0.000000614 0.000000748 0.000000230 43 1 0.000000408 0.000000354 0.000000040 44 1 -0.000000143 -0.000000049 0.000000193 45 1 -0.000000174 -0.000000187 0.000000084 46 1 0.000000407 0.000000126 -0.000000328 47 1 0.000000405 -0.000000059 -0.000000546 48 1 0.000000491 0.000000258 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001120 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000082 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 19 DE= -6.41D-11 DEPred=-6.57D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 9.51D-05 DXMaxT set to 6.33D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00292 0.00321 0.00417 0.00782 Eigenvalues --- 0.00982 0.01118 0.01292 0.01541 0.01647 Eigenvalues --- 0.01816 0.01896 0.02006 0.02112 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02215 0.02225 Eigenvalues --- 0.02230 0.02237 0.02242 0.02248 0.02264 Eigenvalues --- 0.02274 0.02284 0.02295 0.02303 0.02323 Eigenvalues --- 0.02395 0.02502 0.02531 0.03204 0.03448 Eigenvalues --- 0.04350 0.04781 0.04981 0.05120 0.05403 Eigenvalues --- 0.05550 0.05617 0.05941 0.06584 0.06799 Eigenvalues --- 0.07164 0.08294 0.08873 0.09529 0.12667 Eigenvalues --- 0.15348 0.15600 0.15890 0.15986 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16015 0.16067 0.16317 0.16951 0.17488 Eigenvalues --- 0.19154 0.19448 0.20575 0.22025 0.22267 Eigenvalues --- 0.22421 0.22958 0.23449 0.23481 0.23680 Eigenvalues --- 0.24082 0.24406 0.24831 0.24917 0.24993 Eigenvalues --- 0.25028 0.25220 0.25464 0.25869 0.26516 Eigenvalues --- 0.28071 0.28836 0.29527 0.30230 0.30820 Eigenvalues --- 0.32522 0.33614 0.34101 0.34537 0.34703 Eigenvalues --- 0.34741 0.34923 0.34981 0.35042 0.35473 Eigenvalues --- 0.35533 0.35561 0.35584 0.35587 0.35672 Eigenvalues --- 0.35802 0.35935 0.36051 0.36218 0.36783 Eigenvalues --- 0.38702 0.39514 0.40241 0.42272 0.42802 Eigenvalues --- 0.43385 0.44033 0.46088 0.46104 0.46874 Eigenvalues --- 0.47044 0.47181 0.47260 0.47798 0.48068 Eigenvalues --- 0.48462 0.48818 0.49743 0.51623 0.52280 Eigenvalues --- 0.53082 0.53926 0.55226 0.56995 0.60218 Eigenvalues --- 0.65891 0.67116 1.30358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.89349395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24434042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 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0.00000 0.00000 -3.13981 D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D87 -3.11642 -0.00000 0.00000 0.00000 0.00000 -3.11642 D88 0.01592 0.00000 0.00000 0.00000 0.00000 0.01592 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D92 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D93 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D96 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D97 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 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0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.087961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928297 6.666317 2 9 0 -2.012128 10.806856 2.820627 3 9 0 2.347944 9.408377 -0.072968 4 8 0 1.087464 8.426227 4.446921 5 7 0 1.127589 11.186085 5.097257 6 7 0 2.117628 10.906770 5.974737 7 7 0 2.737399 12.579403 4.591101 8 7 0 -0.487011 7.382599 6.488836 9 7 0 3.761059 4.252754 12.000352 10 6 0 3.055590 11.765461 5.631104 11 6 0 1.519775 12.182382 4.282831 12 6 0 -0.105044 10.428592 5.106132 13 6 0 -0.056470 9.192651 4.168624 14 6 0 -1.346572 8.331801 4.367052 15 6 0 -1.353511 7.107216 3.441428 16 6 0 -1.470718 7.876721 5.798011 17 6 0 -2.190348 7.236027 8.031306 18 6 0 -0.870740 7.018996 7.765149 19 6 0 2.981796 4.723987 11.286729 20 6 0 0.123782 6.437846 8.684451 21 6 0 -0.112215 6.381200 10.061852 22 6 0 0.818536 5.818629 10.917114 23 6 0 2.013404 5.306754 10.403150 24 6 0 2.264189 5.366736 9.030199 25 6 0 1.324697 5.928488 8.182360 26 6 0 0.058022 9.654070 2.719149 27 6 0 1.168260 9.311382 1.951948 28 6 0 1.265869 9.754715 0.644590 29 6 0 0.293971 10.539156 0.050139 30 6 0 -0.818770 10.888939 0.804417 31 6 0 -0.913278 10.444059 2.109438 32 1 0 4.001374 11.812101 6.152060 33 1 0 0.892560 12.581583 3.498842 34 1 0 0.947416 8.008155 5.317031 35 1 0 -2.208150 8.960391 4.131997 36 1 0 -2.740267 7.012005 8.932411 37 1 0 -1.024441 6.795904 10.475529 38 1 0 0.629903 5.780541 11.983619 39 1 0 3.191984 4.971197 8.633531 40 1 0 1.514379 5.970763 7.117107 41 1 0 1.950702 8.702596 2.383682 42 1 0 0.410676 10.865281 -0.976096 43 1 0 -1.614029 11.500575 0.395478 44 1 0 -0.927001 11.085901 4.822163 45 1 0 -0.255371 10.104985 6.135543 46 1 0 -0.463317 6.500789 3.615256 47 1 0 -2.237194 6.493035 3.627205 48 1 0 -1.365121 7.414031 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654692 4.233166 4.794040 0.000000 5 N 5.467645 3.896753 5.601851 2.835730 0.000000 6 N 5.938898 5.197430 6.234818 3.090073 1.352097 7 N 7.652135 5.369777 5.653372 4.471235 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360038 9 N 9.344390 12.670962 13.203878 9.034396 10.132076 10 C 7.221289 5.873625 6.212330 4.052937 2.082753 11 C 6.630908 4.062567 5.230101 3.784510 1.345254 12 C 4.112718 3.000597 5.820744 2.422003 1.446810 13 C 4.043130 2.871820 4.880455 1.404792 2.497625 14 C 2.845481 2.993374 5.875562 2.437176 3.847285 15 C 3.701199 3.808740 5.598847 2.951129 5.053197 16 C 1.736481 4.212319 7.169138 2.944774 4.265460 17 C 1.719293 6.319316 9.539101 5.000844 5.934670 18 C 2.540948 6.332372 8.803700 4.101889 5.336253 19 C 8.190418 11.559215 12.303982 8.004877 9.138181 20 C 3.986012 7.618057 9.511222 4.779017 6.035012 21 C 4.702221 8.696634 10.859592 6.094983 7.019347 22 C 6.074580 9.922105 11.662215 6.981066 7.923120 23 C 6.760691 10.195620 11.255410 6.787130 7.968921 24 C 6.291606 9.297342 9.960397 5.634856 7.115104 25 C 4.977275 7.980041 9.017045 4.499831 6.099101 26 C 5.267766 2.371652 3.619395 2.356385 3.024309 27 C 6.426000 3.620209 2.345494 2.648569 3.661849 28 C 7.587514 4.072764 1.343772 4.031679 4.679123 29 C 7.827364 3.614604 2.347897 4.942245 5.156242 30 C 6.911635 2.344343 3.604156 4.792339 4.722826 31 C 5.598148 1.358265 4.058460 3.679462 3.693616 32 H 7.999944 6.947745 6.874787 4.781476 3.124603 33 H 6.828866 3.470857 4.994518 4.266595 2.134850 34 H 4.147477 4.777411 5.742315 0.975443 3.190612 35 H 2.841471 2.273224 6.216140 3.353443 4.124632 36 H 2.455450 7.230835 10.617406 6.063923 6.862336 37 H 4.426259 8.698321 11.378435 6.592588 7.268475 38 H 6.772889 10.779823 12.707247 8.000677 8.768670 39 H 7.115420 9.743077 9.808369 5.821851 7.442567 40 H 4.917052 7.367753 8.013064 3.652596 5.606156 41 H 6.571877 4.508087 2.586707 2.253556 3.769446 42 H 8.859226 4.504276 2.586739 5.984659 6.123928 43 H 7.343916 2.553640 4.504882 5.758808 5.451798 44 H 4.190473 2.293799 6.123860 3.357491 2.075344 45 H 3.522589 3.816737 6.768169 2.733657 2.039459 46 H 4.201003 4.644616 5.473596 2.608428 5.165201 47 H 3.440715 4.394345 6.573734 3.932240 5.958819 48 H 4.593726 3.480183 4.883793 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403513 0.000000 9 N 9.126052 11.192764 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874501 0.000000 11 C 2.201627 1.317294 5.650802 11.289928 2.085759 12 C 2.433803 3.601489 3.366874 10.030852 3.471660 13 C 3.305593 4.410700 2.974061 10.015592 4.294545 14 C 4.606060 5.896705 2.478265 10.049567 5.724236 15 C 5.736119 6.928356 3.180150 10.371208 6.777470 16 C 4.699857 6.424959 1.299645 8.886713 5.969726 17 C 6.021834 8.041726 2.302619 7.750644 7.334617 18 C 5.220220 7.349242 1.381459 6.858761 6.519137 19 C 8.197002 10.324666 6.490040 1.156965 9.031827 20 C 5.593680 7.829766 2.467054 5.385128 6.804551 21 C 6.492880 8.744549 3.729573 4.826004 7.658772 22 C 7.211373 9.455609 4.874433 3.504826 8.265055 23 C 7.140159 9.337853 5.087539 2.591577 8.097745 24 C 6.328451 8.482457 4.253390 3.507619 7.288610 25 C 5.503238 7.689443 2.874847 4.829183 6.601148 26 C 4.050937 4.386438 4.434770 11.359025 4.682187 27 C 4.430507 4.484115 5.200335 11.544815 4.808400 28 C 5.519347 5.071411 6.546353 12.862772 5.666703 29 C 6.209808 5.545564 7.213224 13.940844 6.346458 30 C 5.946003 5.462873 6.687084 13.797200 6.251069 31 C 4.933663 4.903650 5.360352 12.570277 5.468103 32 H 2.097514 2.150111 6.315022 9.560544 1.080776 33 H 3.230457 2.143937 6.154081 12.242278 3.145044 34 H 3.194361 4.962592 1.955000 8.166174 4.319768 35 H 5.088854 6.145443 3.317595 10.940947 6.150016 36 H 6.893197 8.935754 3.344482 7.700192 8.190600 37 H 6.857765 9.067899 4.065312 5.629715 8.050566 38 H 8.037301 10.262328 5.831528 3.484042 9.058569 39 H 6.591999 8.627438 4.893831 3.489339 7.429348 40 H 5.102262 7.179875 2.528550 5.643156 6.177545 41 H 4.216862 4.530035 4.953497 10.749830 4.598660 42 H 7.157478 6.272602 8.286141 14.944524 7.173632 43 H 6.738398 6.140200 7.440222 14.700190 7.020491 44 H 3.260411 3.963807 4.084830 10.963403 4.120343 45 H 2.509948 4.179080 2.754970 9.207405 3.738195 46 H 5.625041 6.938761 3.005929 9.654473 6.645534 47 H 6.629964 7.919566 3.470360 10.540754 7.734834 48 H 6.094968 6.952545 4.187802 11.337926 6.996774 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975871 2.527187 1.506703 2.481805 17 C 7.230664 4.805997 4.827228 3.916559 4.667319 18 C 6.670956 4.391128 4.280515 3.673818 4.351484 19 C 10.335364 8.959402 8.936859 8.923734 9.274881 20 C 7.370397 5.364959 5.292839 4.938517 5.488146 21 C 8.349502 6.398484 6.529740 6.144854 6.774801 22 C 9.219696 7.474775 7.595511 7.342141 7.890762 23 C 9.218255 7.666775 7.632424 7.541540 7.939984 24 C 8.339345 6.828905 6.607420 6.601071 6.881234 25 C 7.372623 5.635448 5.354668 5.241008 5.571233 26 C 3.312730 2.514789 1.525449 2.537098 3.000097 27 C 3.714730 3.580271 2.535293 3.621697 3.665547 28 C 4.381191 4.715811 3.805695 4.765109 4.657544 29 C 4.703027 5.072918 4.347160 5.118548 5.098358 30 C 4.386473 4.384755 3.844005 4.417000 4.641250 31 C 3.696640 3.103813 2.557418 3.121890 3.619741 32 H 3.128811 4.457660 5.221267 6.625652 7.626156 33 H 1.080463 2.866002 3.582475 4.881408 5.917502 34 H 4.338356 2.647766 1.931232 2.503914 3.102232 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154713 5.766964 5.886565 4.952449 5.664190 37 H 8.592828 6.547682 6.816042 6.306841 7.048672 38 H 10.053734 8.333327 8.554984 8.272090 8.869218 39 H 8.586389 7.286707 6.950434 7.077782 7.223714 40 H 6.827691 5.151581 4.641302 4.617612 4.798639 41 H 3.987653 3.823204 2.730368 3.865652 3.818624 42 H 5.533640 6.119654 5.429922 6.168928 6.062172 43 H 5.039554 5.061269 4.689257 5.087834 5.352316 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731750 4.177413 46 H 6.054652 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540450 4.933045 3.762724 2.453572 2.418296 25 C 4.158735 3.753401 2.486608 3.719396 1.397762 26 C 3.869808 6.254688 5.767871 10.308133 6.777408 27 C 4.880027 7.248858 6.573117 10.557995 7.394238 28 C 6.129725 8.535386 7.921592 11.895704 8.771851 29 C 6.575768 8.987854 8.559758 12.934510 9.560390 30 C 5.868089 8.212972 7.964354 12.740871 9.099207 31 C 4.528525 6.854991 6.612105 11.494064 7.768915 32 H 6.749545 7.925240 7.022350 8.811681 7.094458 33 H 5.745171 7.656535 7.228622 11.258682 8.076328 34 H 2.469006 4.220075 3.205839 7.110679 3.805754 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821463 2.743588 2.723886 4.582665 2.157448 38 H 6.860636 5.068829 4.645556 2.670836 3.401869 39 H 6.182478 5.870403 4.631771 2.672966 3.401105 40 H 3.779351 4.020156 2.684687 4.592767 2.146740 41 H 4.903655 7.155053 6.305175 9.805954 6.940204 42 H 7.639350 10.053363 9.635627 13.953603 10.630648 43 H 6.506936 8.764952 8.657313 13.625825 9.867031 44 H 3.398050 5.168769 5.020363 9.876400 6.133990 45 H 2.560500 3.945754 3.543674 8.122137 4.482031 46 H 2.769921 4.798407 4.201921 8.595192 5.103468 47 H 2.685976 4.466580 4.389352 9.435873 5.581487 48 H 3.436686 5.699918 5.408050 10.257104 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040893 9.082710 9.042486 7.942151 6.732838 27 C 8.717576 9.627868 9.390108 8.176976 7.091296 28 C 10.097750 11.009888 10.750473 9.516798 8.453488 29 C 10.848409 11.859582 11.726863 10.548799 9.404981 30 C 10.320806 11.430461 11.459392 10.376070 9.145193 31 C 8.966015 10.097967 10.185432 9.152728 7.891723 32 H 7.855111 8.292038 8.021429 7.269403 6.775221 33 H 9.084461 10.038615 10.092022 9.194090 8.147746 34 H 5.126707 6.014280 5.856834 4.743269 3.560543 35 H 6.797673 8.066555 8.396305 7.543775 6.170809 36 H 2.929200 4.245971 5.260070 5.268875 4.273233 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078465 8.709050 7.443281 6.458501 42 H 11.925464 12.926078 12.765312 11.566998 10.444361 43 H 11.040935 12.202734 12.315648 11.279315 10.015977 44 H 7.088895 8.242541 8.555229 7.784607 6.554386 45 H 5.413222 6.510726 6.810494 6.097394 4.912149 46 H 6.457257 7.444838 7.323617 6.168222 4.937911 47 H 6.777369 7.933163 8.086301 7.122032 5.809924 48 H 7.837641 8.941636 8.944132 7.835757 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656147 5.649874 6.484447 7.252493 7.258326 33 H 3.142405 3.628100 4.034513 4.052575 3.612979 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759142 4.034346 4.986158 5.041296 4.089310 36 H 7.308594 8.324096 9.605184 10.027070 9.207988 37 H 8.336803 9.153525 10.518910 11.155219 10.503602 38 H 10.057917 10.648525 12.032128 12.851661 12.376143 39 H 8.168901 8.220476 9.508689 10.633686 10.601926 40 H 5.918595 6.161040 7.501569 8.503038 8.335592 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972049 4.902332 4.955998 4.024026 45 H 3.460244 4.489877 5.708540 6.125554 5.417832 46 H 3.319335 3.650764 4.733179 5.439849 5.223315 47 H 4.010576 4.727228 5.639681 5.964335 5.413319 48 H 2.673699 3.195871 3.932204 4.244273 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509081 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436718 4.949135 4.921897 0.000000 35 H 2.822890 7.125383 4.809191 3.502664 0.000000 36 H 7.853015 8.730463 8.587276 5.259495 5.208006 37 H 9.127589 8.313449 9.264078 5.654014 6.806363 38 H 11.028565 9.041770 10.877252 7.036083 8.933866 39 H 9.453528 7.321938 9.464163 5.025970 8.083250 40 H 7.140073 6.421658 7.561842 2.777173 5.630806 41 H 3.363077 5.298580 4.172504 3.177007 4.518751 42 H 3.383904 8.037424 4.816947 6.932150 6.048096 43 H 2.131886 8.047859 4.133090 6.555889 4.557092 44 H 2.787656 5.156052 2.701675 3.637425 2.575940 45 H 4.093572 4.586327 3.795191 2.552127 3.022852 46 H 4.244918 7.387752 6.231213 2.675510 3.059592 47 H 4.434744 8.578291 6.847061 3.910606 2.518631 48 H 3.076743 7.890716 5.746376 3.774049 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317752 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829776 10.121349 7.384087 5.482573 42 H 11.088493 12.237611 13.923249 11.611238 9.522311 43 H 9.710556 11.139523 13.116365 11.558377 9.249111 44 H 6.064544 7.097473 9.047500 8.299529 6.114879 45 H 4.854246 5.511531 7.326972 6.669332 4.602964 46 H 5.806718 6.889506 8.470146 6.394057 4.056497 47 H 5.354215 6.961469 8.863270 7.540243 5.150387 48 H 6.693293 8.112040 9.929973 8.103287 5.716634 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498833 0.000000 45 H 4.572736 7.183110 6.061515 1.771511 0.000000 46 H 3.491736 6.394777 6.057142 4.763914 4.402875 47 H 4.895608 6.878817 5.992315 4.923306 4.823439 48 H 3.557414 5.140411 4.555973 4.423724 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987898033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000041 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3113 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000123 -0.000000495 -0.000000490 2 9 0.000000142 0.000000011 -0.000000002 3 9 0.000000645 0.000000833 0.000000357 4 8 0.000000193 0.000000149 0.000000161 5 7 -0.000000287 0.000000189 0.000000455 6 7 -0.000000211 -0.000000051 0.000000135 7 7 -0.000000155 0.000000045 0.000000511 8 7 -0.000000058 -0.000000226 -0.000000356 9 7 -0.000000439 -0.000000362 -0.000000058 10 6 -0.000000414 0.000000662 0.000001225 11 6 -0.000000461 0.000000297 0.000000657 12 6 -0.000000185 0.000000070 0.000000119 13 6 0.000000078 0.000000079 0.000000034 14 6 0.000000144 -0.000000080 -0.000000275 15 6 0.000000410 0.000000057 -0.000000409 16 6 0.000000137 -0.000000139 -0.000000224 17 6 -0.000000228 -0.000000557 -0.000000453 18 6 -0.000000133 -0.000000370 -0.000000292 19 6 -0.000000356 -0.000000359 -0.000000081 20 6 -0.000000175 -0.000000415 -0.000000318 21 6 -0.000000361 -0.000000578 -0.000000219 22 6 -0.000000504 -0.000000593 -0.000000262 23 6 -0.000000248 -0.000000409 -0.000000165 24 6 -0.000000089 -0.000000166 -0.000000030 25 6 -0.000000111 -0.000000180 -0.000000192 26 6 0.000000187 0.000000303 0.000000080 27 6 0.000000386 0.000000484 0.000000215 28 6 0.000000485 0.000000675 0.000000258 29 6 0.000000511 0.000000589 0.000000209 30 6 0.000000355 0.000000404 0.000000141 31 6 0.000000234 0.000000245 0.000000051 32 1 -0.000000407 0.000000316 0.000000870 33 1 -0.000000158 0.000000277 0.000000550 34 1 0.000000108 0.000000088 0.000000025 35 1 0.000000107 -0.000000122 -0.000000289 36 1 -0.000000322 -0.000000740 -0.000000589 37 1 -0.000000501 -0.000000770 -0.000000374 38 1 -0.000000588 -0.000000745 -0.000000282 39 1 -0.000000014 -0.000000014 -0.000000037 40 1 0.000000095 -0.000000025 -0.000000134 41 1 0.000000373 0.000000538 0.000000220 42 1 0.000000593 0.000000741 0.000000276 43 1 0.000000347 0.000000366 0.000000077 44 1 -0.000000199 -0.000000072 0.000000099 45 1 -0.000000272 -0.000000173 0.000000071 46 1 0.000000470 0.000000124 -0.000000333 47 1 0.000000470 -0.000000063 -0.000000568 48 1 0.000000528 0.000000162 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000368 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 0.000000068 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 20 DE= -2.91D-11 DEPred=-2.09D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 9.18D-05 DXMaxT set to 6.33D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00261 0.00307 0.00349 0.00784 Eigenvalues --- 0.00981 0.01119 0.01336 0.01545 0.01649 Eigenvalues --- 0.01816 0.01901 0.02010 0.02113 0.02126 Eigenvalues --- 0.02176 0.02184 0.02213 0.02216 0.02227 Eigenvalues --- 0.02231 0.02238 0.02246 0.02252 0.02264 Eigenvalues --- 0.02275 0.02295 0.02298 0.02309 0.02326 Eigenvalues --- 0.02399 0.02503 0.02532 0.03207 0.03496 Eigenvalues --- 0.04374 0.04762 0.05058 0.05122 0.05415 Eigenvalues --- 0.05577 0.05622 0.05942 0.06603 0.06836 Eigenvalues --- 0.07200 0.08296 0.08910 0.09541 0.12675 Eigenvalues --- 0.15494 0.15631 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16017 0.16067 0.16372 0.17022 0.17494 Eigenvalues --- 0.19166 0.19496 0.20636 0.22028 0.22290 Eigenvalues --- 0.22430 0.22961 0.23460 0.23523 0.23751 Eigenvalues --- 0.24101 0.24466 0.24883 0.24926 0.24994 Eigenvalues --- 0.25047 0.25269 0.25467 0.25868 0.26587 Eigenvalues --- 0.28025 0.28863 0.29530 0.30259 0.30851 Eigenvalues --- 0.32579 0.33681 0.34177 0.34554 0.34709 Eigenvalues --- 0.34757 0.34953 0.35028 0.35046 0.35472 Eigenvalues --- 0.35533 0.35563 0.35589 0.35592 0.35672 Eigenvalues --- 0.35822 0.35953 0.36063 0.36231 0.36995 Eigenvalues --- 0.38787 0.39537 0.40331 0.42292 0.42804 Eigenvalues --- 0.43391 0.44074 0.46089 0.46128 0.46875 Eigenvalues --- 0.47070 0.47178 0.47267 0.47818 0.48075 Eigenvalues --- 0.48477 0.48863 0.49867 0.51639 0.52279 Eigenvalues --- 0.53094 0.53942 0.55467 0.57703 0.60280 Eigenvalues --- 0.66226 0.67377 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.29265838D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40612 0.59388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 -0.00000 0.00000 0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61524 0.00000 -0.00000 0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 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A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 -0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 0.00000 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2.09054 A55 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A61 2.09177 0.00000 -0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 0.00000 -0.00000 2.09199 A70 2.08927 0.00000 -0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 0.00000 -0.00000 2.06994 A73 2.07428 0.00000 -0.00000 0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 0.00000 2.13897 A75 2.06270 -0.00000 -0.00000 0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 0.00000 2.12377 A80 2.08056 0.00000 -0.00000 0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D2 3.11404 -0.00000 -0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00212 D9 3.11344 0.00000 -0.00000 0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 -0.00000 0.00000 -0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00001 -0.00000 0.00000 -3.11110 D13 0.03752 -0.00000 0.00000 -0.00000 0.00000 0.03752 D14 -1.57937 -0.00000 0.00000 -0.00000 0.00000 -1.57937 D15 2.56105 0.00000 0.00000 -0.00000 0.00000 2.56106 D16 0.51957 -0.00000 0.00001 -0.00000 0.00000 0.51957 D17 1.52508 -0.00000 -0.00000 -0.00000 -0.00000 1.52508 D18 -0.61768 -0.00000 -0.00000 -0.00000 -0.00000 -0.61769 D19 -2.65917 -0.00000 -0.00000 -0.00000 -0.00000 -2.65917 D20 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D22 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D23 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D24 0.00294 -0.00000 -0.00000 0.00000 -0.00000 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D115 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 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 0.000018 0.000004 NO Predicted change in Energy=-3.004017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928296 6.666318 2 9 0 -2.012126 10.806860 2.820628 3 9 0 2.347937 9.408364 -0.072971 4 8 0 1.087462 8.426227 4.446922 5 7 0 1.127595 11.186085 5.097255 6 7 0 2.117634 10.906766 5.974735 7 7 0 2.737412 12.579392 4.591094 8 7 0 -0.487012 7.382606 6.488840 9 7 0 3.761061 4.252759 12.000352 10 6 0 3.055600 11.765453 5.631100 11 6 0 1.519785 12.182377 4.282826 12 6 0 -0.105040 10.428596 5.106131 13 6 0 -0.056470 9.192654 4.168625 14 6 0 -1.346574 8.331807 4.367056 15 6 0 -1.353517 7.107221 3.441432 16 6 0 -1.470720 7.876727 5.798015 17 6 0 -2.190351 7.236023 8.031306 18 6 0 -0.870742 7.018998 7.765151 19 6 0 2.981798 4.723991 11.286729 20 6 0 0.123781 6.437847 8.684453 21 6 0 -0.112230 6.381169 10.061850 22 6 0 0.818521 5.818599 10.917111 23 6 0 2.013405 5.306757 10.403150 24 6 0 2.264204 5.366771 9.030203 25 6 0 1.324711 5.928522 8.182365 26 6 0 0.058021 9.654070 2.719149 27 6 0 1.168257 9.311378 1.951946 28 6 0 1.265865 9.754708 0.644587 29 6 0 0.293967 10.539150 0.050137 30 6 0 -0.818771 10.888937 0.804416 31 6 0 -0.913278 10.444060 2.109438 32 1 0 4.001384 11.812089 6.152055 33 1 0 0.892572 12.581580 3.498837 34 1 0 0.947415 8.008157 5.317033 35 1 0 -2.208151 8.960398 4.132001 36 1 0 -2.740271 7.011998 8.932409 37 1 0 -1.024469 6.795846 10.475526 38 1 0 0.629877 5.780486 11.983613 39 1 0 3.192011 4.971258 8.633538 40 1 0 1.514404 5.970821 7.117115 41 1 0 1.950698 8.702591 2.383680 42 1 0 0.410672 10.865272 -0.976099 43 1 0 -1.614030 11.500574 0.395477 44 1 0 -0.926995 11.085908 4.822160 45 1 0 -0.255370 10.104991 6.135542 46 1 0 -0.463324 6.500793 3.615259 47 1 0 -2.237200 6.493042 3.627211 48 1 0 -1.365129 7.414035 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898975 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467654 3.896754 5.601854 2.835729 0.000000 6 N 5.938905 5.197431 6.234821 3.090071 1.352097 7 N 7.652144 5.369779 5.653372 4.471230 2.188382 8 N 2.551974 5.244737 7.429536 2.781644 4.360036 9 N 9.344391 12.670961 13.203875 9.034394 10.132073 10 C 7.221297 5.873627 6.212334 4.052934 2.082753 11 C 6.630918 4.062569 5.230101 3.784507 1.345253 12 C 4.112727 3.000597 5.820745 2.422003 1.446810 13 C 4.043133 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701193 3.808739 5.598844 2.951130 5.053196 16 C 1.736481 4.212319 7.169137 2.944775 4.265460 17 C 1.719293 6.319320 9.539101 5.000846 5.934678 18 C 2.540948 6.332374 8.803700 4.101891 5.336256 19 C 8.190419 11.559214 12.303980 8.004875 9.138179 20 C 3.986012 7.618058 9.511221 4.779018 6.035014 21 C 4.702221 8.696645 10.859601 6.094993 7.019371 22 C 6.074580 9.922114 11.662223 6.981075 7.923140 23 C 6.760692 10.195620 11.255409 6.787129 7.968919 24 C 6.291607 9.297332 9.960385 5.634843 7.115080 25 C 4.977276 7.980031 9.017033 4.499817 6.099076 26 C 5.267768 2.371652 3.619395 2.356385 3.024310 27 C 6.426001 3.620209 2.345494 2.648570 3.661850 28 C 7.587515 4.072764 1.343772 4.031679 4.679125 29 C 7.827365 3.614604 2.347897 4.942246 5.156245 30 C 6.911637 2.344343 3.604156 4.792339 4.722828 31 C 5.598151 1.358265 4.058460 3.679462 3.693618 32 H 7.999951 6.947747 6.874790 4.781473 3.124604 33 H 6.828877 3.470860 4.994517 4.266592 2.134850 34 H 4.147479 4.777411 5.742316 0.975443 3.190609 35 H 2.841472 2.273224 6.216140 3.353443 4.124632 36 H 2.455449 7.230839 10.617406 6.063925 6.862346 37 H 4.426258 8.698342 11.378452 6.592607 7.268519 38 H 6.772888 10.779838 12.707260 8.000690 8.768702 39 H 7.115422 9.743060 9.808348 5.821830 7.442526 40 H 4.917055 7.367733 8.013041 3.652565 5.606107 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859227 4.504276 2.586739 5.984659 6.123932 43 H 7.343919 2.553640 4.504882 5.758808 5.451801 44 H 4.190485 2.293797 6.123858 3.357491 2.075344 45 H 3.522598 3.816735 6.768170 2.733658 2.039459 46 H 4.200999 4.644614 5.473591 2.608428 5.165200 47 H 3.440706 4.394344 6.573731 3.932240 5.958819 48 H 4.593721 3.480181 4.883791 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403510 0.000000 9 N 9.126047 11.192756 7.630127 0.000000 10 C 1.317273 1.358438 5.700453 9.874493 0.000000 11 C 2.201627 1.317294 5.650800 11.289923 2.085760 12 C 2.433804 3.601489 3.366874 10.030852 3.471660 13 C 3.305593 4.410698 2.974061 10.015591 4.294544 14 C 4.606059 5.896703 2.478265 10.049566 5.724235 15 C 5.736118 6.928353 3.180151 10.371209 6.777469 16 C 4.699856 6.424959 1.299644 8.886713 5.969725 17 C 6.021841 8.041735 2.302619 7.750645 7.334625 18 C 5.220223 7.349245 1.381459 6.858761 6.519139 19 C 8.196998 10.324659 6.490040 1.156965 9.031820 20 C 5.593680 7.829766 2.467054 5.385128 6.804551 21 C 6.492906 8.744575 3.729576 4.826004 7.658799 22 C 7.211395 9.455631 4.874435 3.504826 8.265078 23 C 7.140156 9.337848 5.087539 2.591577 8.097740 24 C 6.328421 8.482424 4.253387 3.507619 7.288576 25 C 5.503206 7.689410 2.874844 4.829183 6.601113 26 C 4.050938 4.386437 4.434770 11.359023 4.682188 27 C 4.430509 4.484113 5.200334 11.544813 4.808401 28 C 5.519350 5.071411 6.546353 12.862770 5.666706 29 C 6.209812 5.545566 7.213223 13.940842 6.346462 30 C 5.946006 5.462875 6.687084 13.797199 6.251073 31 C 4.933664 4.903652 5.360351 12.570276 5.468105 32 H 2.097514 2.150111 6.315017 9.560534 1.080776 33 H 3.230457 2.143937 6.154080 12.242273 3.145044 34 H 3.194357 4.962586 1.955000 8.166173 4.319763 35 H 5.088853 6.145443 3.317595 10.940946 6.150016 36 H 6.893207 8.935766 3.344482 7.700195 8.190610 37 H 6.857812 9.067948 4.065318 5.629715 8.050616 38 H 8.037337 10.262367 5.831532 3.484042 9.058608 39 H 6.591948 8.627382 4.893827 3.489340 7.429289 40 H 5.102203 7.179815 2.528544 5.643155 6.177482 41 H 4.216862 4.530031 4.953496 10.749828 4.598660 42 H 7.157481 6.272605 8.286140 14.944522 7.173636 43 H 6.738400 6.140203 7.440222 14.700189 7.020495 44 H 3.260412 3.963807 4.084832 10.963405 4.120343 45 H 2.509950 4.179081 2.754970 9.207407 3.738196 46 H 5.625039 6.938756 3.005931 9.654474 6.645531 47 H 6.629963 7.919564 3.470360 10.540754 7.734832 48 H 6.094968 6.952543 4.187804 11.337927 6.996774 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481805 17 C 7.230673 4.806006 4.827231 3.916559 4.667314 18 C 6.670959 4.391133 4.280517 3.673818 4.351482 19 C 10.335360 8.959402 8.936858 8.923734 9.274882 20 C 7.370398 5.364962 5.292840 4.938517 5.488145 21 C 8.349527 6.398505 6.529752 6.144858 6.774797 22 C 9.219717 7.474793 7.595520 7.342144 7.890759 23 C 9.218252 7.666776 7.632423 7.541540 7.939985 24 C 8.339318 6.828889 6.607409 6.601068 6.881238 25 C 7.372595 5.635430 5.354655 5.241005 5.571237 26 C 3.312730 2.514789 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535294 3.621696 3.665545 28 C 4.381191 4.715811 3.805695 4.765108 4.657541 29 C 4.703029 5.072918 4.347160 5.118547 5.098355 30 C 4.386476 4.384755 3.844005 4.416999 4.641247 31 C 3.696642 3.103813 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221266 6.625650 7.626154 33 H 1.080463 2.866002 3.582474 4.881409 5.917501 34 H 4.338352 2.647766 1.931232 2.503915 3.102234 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154724 5.766974 5.886569 4.952448 5.664184 37 H 8.592873 6.547719 6.816063 6.306848 7.048667 38 H 10.053769 8.333354 8.554999 8.272094 8.869212 39 H 8.586343 7.286679 6.950415 7.077777 7.223721 40 H 6.827639 5.151545 4.641277 4.617605 4.798649 41 H 3.987650 3.823204 2.730369 3.865651 3.818623 42 H 5.533642 6.119654 5.429922 6.168927 6.062169 43 H 5.039557 5.061269 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054648 4.216479 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772191 2.452458 2.418862 23 C 6.320691 5.198007 4.267214 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767872 10.308132 6.777409 27 C 4.880027 7.248859 6.573117 10.557993 7.394238 28 C 6.129724 8.535386 7.921592 11.895702 8.771850 29 C 6.575767 8.987855 8.559758 12.934508 9.560390 30 C 5.868089 8.212974 7.964355 12.740870 9.099208 31 C 4.528525 6.854994 6.612106 11.494063 7.768916 32 H 6.749544 7.925247 7.022351 8.811672 7.094457 33 H 5.745173 7.656545 7.228626 11.258679 8.076330 34 H 2.469006 4.220077 3.205841 7.110678 3.805754 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596960 2.931540 37 H 4.821468 2.743583 2.723887 4.582664 2.157448 38 H 6.860638 5.068827 4.645556 2.670836 3.401869 39 H 6.182476 5.870407 4.631771 2.672967 3.401105 40 H 3.779348 4.020161 2.684688 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805952 6.940204 42 H 7.639349 10.053364 9.635627 13.953601 10.630648 43 H 6.506936 8.764954 8.657314 13.625824 9.867031 44 H 3.398054 5.168781 5.020370 9.876401 6.133996 45 H 2.560501 3.945764 3.543680 8.122140 4.482036 46 H 2.769921 4.798402 4.201920 8.595193 5.103468 47 H 2.685975 4.466572 4.389349 9.435873 5.581485 48 H 3.436686 5.699914 5.408049 10.257105 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040903 9.082719 9.042485 7.942140 6.732826 27 C 8.717586 9.627876 9.390107 8.176964 7.091284 28 C 10.097759 11.009896 10.750471 9.516786 8.453476 29 C 10.848419 11.859590 11.726862 10.548788 9.404970 30 C 10.320816 11.430470 11.459391 10.376060 9.145182 31 C 8.966025 10.097976 10.185432 9.152718 7.891712 32 H 7.855139 8.292062 8.021422 7.269364 6.775183 33 H 9.084485 10.038635 10.092020 9.194066 8.147722 34 H 5.126717 6.014288 5.856833 4.743257 3.560529 35 H 6.797677 8.066558 8.396305 7.543772 6.170805 36 H 2.929195 4.245969 5.260072 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282449 9.078473 8.709048 7.443268 6.458488 42 H 11.925474 12.926086 12.765311 11.566987 10.444350 43 H 11.040945 12.202743 12.315647 11.279305 10.015967 44 H 7.088918 8.242560 8.555231 7.784594 6.554372 45 H 5.413246 6.510746 6.810497 6.097380 4.912132 46 H 6.457253 7.444835 7.323618 6.168228 4.937917 47 H 6.777358 7.933155 8.086301 7.122039 5.809933 48 H 7.837638 8.941634 8.944133 7.835761 6.553183 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656148 5.649875 6.484450 7.252497 7.258330 33 H 3.142404 3.628098 4.034513 4.052577 3.612982 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759142 4.034347 4.986157 5.041296 4.089310 36 H 7.308597 8.324098 9.605185 10.027071 9.207990 37 H 8.336823 9.153543 10.518928 11.155238 10.503621 38 H 10.057931 10.648539 12.032141 12.851676 12.376158 39 H 8.168882 8.220456 9.508668 10.633666 10.601908 40 H 5.918572 6.161015 7.501546 8.503016 8.335571 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125554 5.417831 46 H 3.319332 3.650760 4.733175 5.439844 5.223311 47 H 4.010575 4.727226 5.639679 5.964332 5.413317 48 H 2.673699 3.195870 3.932202 4.244270 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509083 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949130 4.921894 0.000000 35 H 2.822890 7.125383 4.809193 3.502664 0.000000 36 H 7.853018 8.730473 8.587288 5.259497 5.208007 37 H 9.127609 8.313500 9.264122 5.654032 6.806372 38 H 11.028580 9.041812 10.877285 7.036096 8.933871 39 H 9.453510 7.321873 9.464121 5.025951 8.083244 40 H 7.140052 6.421591 7.561796 2.777141 5.630799 41 H 3.363077 5.298579 4.172501 3.177007 4.518751 42 H 3.383904 8.037429 4.816949 6.932151 6.048096 43 H 2.131886 8.047864 4.133094 6.555889 4.557091 44 H 2.787654 5.156053 2.701675 3.637425 2.575940 45 H 4.093571 4.586328 3.795191 2.552128 3.022850 46 H 4.244915 7.387748 6.231210 2.675512 3.059592 47 H 4.434743 8.578288 6.847062 3.910607 2.518632 48 H 3.076742 7.890716 5.746376 3.774052 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317738 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741477 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829794 10.121362 7.384066 5.482548 42 H 11.088494 12.237630 13.923263 11.611219 9.522290 43 H 9.710558 11.139543 13.116380 11.558359 9.249091 44 H 6.064558 7.097512 9.047528 8.299504 6.114848 45 H 4.854257 5.511571 7.327001 6.669306 4.602929 46 H 5.806712 6.889500 8.470141 6.394066 4.056511 47 H 5.354206 6.961452 8.863256 7.540257 5.150406 48 H 6.693288 8.112037 9.929970 8.103292 5.716641 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498831 0.000000 45 H 4.572737 7.183111 6.061514 1.771511 0.000000 46 H 3.491733 6.394772 6.057138 4.763914 4.402876 47 H 4.895607 6.878815 5.992314 4.923307 4.823438 48 H 3.557414 5.140408 4.555970 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987873787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000019 -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 3.66D-15 for 3392. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2811 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3392. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1110 587. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000000473 -0.000000562 2 9 0.000000121 0.000000030 -0.000000011 3 9 0.000000587 0.000000866 0.000000413 4 8 0.000000131 0.000000230 0.000000055 5 7 -0.000000131 -0.000000006 0.000000444 6 7 -0.000000280 0.000000091 0.000000467 7 7 -0.000000411 0.000000232 0.000000772 8 7 0.000000036 -0.000000277 -0.000000082 9 7 -0.000000264 -0.000000461 0.000000105 10 6 -0.000000442 0.000000388 0.000000791 11 6 -0.000000079 0.000000552 0.000000478 12 6 -0.000000332 -0.000000029 0.000000204 13 6 0.000000137 0.000000041 -0.000000073 14 6 0.000000127 -0.000000068 -0.000000242 15 6 0.000000474 0.000000023 -0.000000425 16 6 -0.000000097 -0.000000148 -0.000000445 17 6 -0.000000025 -0.000000602 -0.000000473 18 6 -0.000000175 -0.000000429 -0.000000201 19 6 -0.000000681 -0.000000178 -0.000000363 20 6 -0.000000155 -0.000000385 -0.000000413 21 6 -0.000000349 -0.000000572 -0.000000333 22 6 -0.000000302 -0.000000613 -0.000000228 23 6 -0.000000199 -0.000000426 -0.000000201 24 6 -0.000000136 -0.000000236 0.000000072 25 6 -0.000000180 -0.000000172 -0.000000037 26 6 0.000000186 0.000000313 0.000000090 27 6 0.000000313 0.000000525 0.000000250 28 6 0.000000635 0.000000618 0.000000139 29 6 0.000000458 0.000000617 0.000000275 30 6 0.000000316 0.000000405 0.000000153 31 6 0.000000273 0.000000228 0.000000032 32 1 -0.000000465 0.000000309 0.000000868 33 1 -0.000000207 0.000000228 0.000000541 34 1 0.000000041 0.000000073 0.000000100 35 1 0.000000161 -0.000000122 -0.000000289 36 1 -0.000000318 -0.000000717 -0.000000582 37 1 -0.000000488 -0.000000693 -0.000000371 38 1 -0.000000557 -0.000000683 -0.000000304 39 1 -0.000000109 -0.000000047 -0.000000017 40 1 0.000000047 -0.000000090 -0.000000138 41 1 0.000000406 0.000000511 0.000000222 42 1 0.000000604 0.000000747 0.000000257 43 1 0.000000373 0.000000357 0.000000066 44 1 -0.000000187 -0.000000038 0.000000109 45 1 -0.000000235 -0.000000159 0.000000108 46 1 0.000000444 0.000000119 -0.000000339 47 1 0.000000447 -0.000000065 -0.000000563 48 1 0.000000517 0.000000187 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000056 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 21 DE= 4.18D-11 DEPred=-3.00D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00218 0.00293 0.00318 0.00453 0.00781 Eigenvalues --- 0.00986 0.01118 0.01278 0.01518 0.01647 Eigenvalues --- 0.01816 0.01901 0.02010 0.02112 0.02125 Eigenvalues --- 0.02175 0.02185 0.02213 0.02217 0.02227 Eigenvalues --- 0.02230 0.02237 0.02243 0.02249 0.02264 Eigenvalues --- 0.02274 0.02284 0.02296 0.02303 0.02326 Eigenvalues --- 0.02396 0.02503 0.02531 0.03202 0.03469 Eigenvalues --- 0.04316 0.04766 0.04988 0.05116 0.05410 Eigenvalues --- 0.05546 0.05618 0.05945 0.06586 0.06792 Eigenvalues --- 0.07168 0.08297 0.08919 0.09502 0.12658 Eigenvalues --- 0.15404 0.15546 0.15882 0.15965 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16005 Eigenvalues --- 0.16015 0.16059 0.16284 0.16970 0.17464 Eigenvalues --- 0.19091 0.19452 0.20576 0.22023 0.22126 Eigenvalues --- 0.22409 0.22947 0.23365 0.23492 0.23682 Eigenvalues --- 0.24078 0.24435 0.24831 0.24906 0.24994 Eigenvalues --- 0.25015 0.25215 0.25416 0.25859 0.26476 Eigenvalues --- 0.27875 0.28835 0.29533 0.30272 0.30875 Eigenvalues --- 0.32568 0.33623 0.34139 0.34546 0.34682 Eigenvalues --- 0.34732 0.34888 0.34965 0.35047 0.35470 Eigenvalues --- 0.35532 0.35562 0.35577 0.35589 0.35666 Eigenvalues --- 0.35826 0.35909 0.36066 0.36203 0.36985 Eigenvalues --- 0.38845 0.39480 0.40260 0.42296 0.42806 Eigenvalues --- 0.43377 0.43925 0.45789 0.46091 0.46833 Eigenvalues --- 0.47053 0.47182 0.47260 0.47737 0.48051 Eigenvalues --- 0.48453 0.48852 0.49867 0.51647 0.52250 Eigenvalues --- 0.53082 0.53941 0.55454 0.57926 0.60175 Eigenvalues --- 0.65765 0.67289 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.61304123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18139846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 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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 0.000026 0.000004 NO Predicted change in Energy=-1.320984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973627 7.928311 6.666321 2 9 0 -2.012129 10.806849 2.820625 3 9 0 2.347946 9.408379 -0.072969 4 8 0 1.087467 8.426231 4.446923 5 7 0 1.127585 11.186089 5.097256 6 7 0 2.117621 10.906779 5.974741 7 7 0 2.737392 12.579412 4.591106 8 7 0 -0.487009 7.382598 6.488836 9 7 0 3.761053 4.252737 12.000348 10 6 0 3.055581 11.765476 5.631114 11 6 0 1.519771 12.182387 4.282830 12 6 0 -0.105046 10.428594 5.106128 13 6 0 -0.056468 9.192652 4.168623 14 6 0 -1.346569 8.331800 4.367052 15 6 0 -1.353505 7.107213 3.441431 16 6 0 -1.470715 7.876723 5.798012 17 6 0 -2.190343 7.236039 8.031310 18 6 0 -0.870737 7.019000 7.765151 19 6 0 2.981792 4.723973 11.286725 20 6 0 0.123784 6.437845 8.684452 21 6 0 -0.112208 6.381208 10.061854 22 6 0 0.818541 5.818632 10.917114 23 6 0 2.013402 5.306745 10.403148 24 6 0 2.264182 5.366718 9.030195 25 6 0 1.324692 5.928475 8.182358 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168262 9.311383 1.951947 28 6 0 1.265871 9.754715 0.644588 29 6 0 0.293970 10.539153 0.050137 30 6 0 -0.818772 10.888933 0.804414 31 6 0 -0.913279 10.444055 2.109436 32 1 0 4.001361 11.812120 6.152075 33 1 0 0.892559 12.581584 3.498837 34 1 0 0.947419 8.008159 5.317033 35 1 0 -2.208147 8.960388 4.131994 36 1 0 -2.740261 7.012023 8.932417 37 1 0 -1.024429 6.795922 10.475533 38 1 0 0.629912 5.780551 11.983620 39 1 0 3.191972 4.971168 8.633526 40 1 0 1.514370 5.970743 7.117104 41 1 0 1.950706 8.702600 2.383681 42 1 0 0.410675 10.865277 -0.976099 43 1 0 -1.614033 11.500567 0.395474 44 1 0 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6.319311 9.539102 5.000843 5.934662 18 C 2.540948 6.332370 8.803702 4.101890 5.336252 19 C 8.190417 11.559217 12.303986 8.004879 9.138193 20 C 3.986012 7.618057 9.511224 4.779018 6.035015 21 C 4.702221 8.696631 10.859592 6.094981 7.019345 22 C 6.074580 9.922104 11.662216 6.981065 7.923121 23 C 6.760690 10.195622 11.255414 6.787132 7.968930 24 C 6.291605 9.297345 9.960403 5.634861 7.115121 25 C 4.977274 7.980044 9.017050 4.499838 6.099116 26 C 5.267763 2.371651 3.619395 2.356385 3.024310 27 C 6.425999 3.620209 2.345494 2.648571 3.661850 28 C 7.587513 4.072764 1.343772 4.031680 4.679125 29 C 7.827361 3.614604 2.347897 4.942247 5.156244 30 C 6.911630 2.344343 3.604156 4.792339 4.722827 31 C 5.598143 1.358265 4.058460 3.679462 3.693618 32 H 7.999930 6.947748 6.874803 4.781482 3.124604 33 H 6.828857 3.470860 4.994515 4.266593 2.134850 34 H 4.147475 4.777410 5.742317 0.975443 3.190612 35 H 2.841470 2.273221 6.216140 3.353443 4.124632 36 H 2.455450 7.230829 10.617407 6.063922 6.862326 37 H 4.426259 8.698316 11.378432 6.592583 7.268466 38 H 6.772890 10.779821 12.707246 8.000674 8.768667 39 H 7.115419 9.743083 9.808377 5.821859 7.442590 40 H 4.917051 7.367758 8.013073 3.652607 5.606178 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859224 4.504276 2.586739 5.984660 6.123930 43 H 7.343911 2.553641 4.504882 5.758809 5.451799 44 H 4.190464 2.293795 6.123857 3.357491 2.075344 45 H 3.522576 3.816733 6.768170 2.733658 2.039459 46 H 4.201009 4.644616 5.473599 2.608430 5.165203 47 H 3.440724 4.394343 6.573736 3.932241 5.958820 48 H 4.593731 3.480183 4.883794 3.354574 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403517 0.000000 9 N 9.126067 11.192778 7.630126 0.000000 10 C 1.317273 1.358438 5.700461 9.874517 0.000000 11 C 2.201627 1.317294 5.650805 11.289941 2.085760 12 C 2.433804 3.601489 3.366878 10.030863 3.471661 13 C 3.305595 4.410702 2.974063 10.015596 4.294549 14 C 4.606061 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928359 3.180147 10.371201 6.777475 16 C 4.699854 6.424957 1.299645 8.886712 5.969724 17 C 6.021824 8.041717 2.302619 7.750643 7.334607 18 C 5.220218 7.349241 1.381459 6.858761 6.519135 19 C 8.197015 10.324678 6.490039 1.156965 9.031841 20 C 5.593683 7.829768 2.467053 5.385127 6.804554 21 C 6.492875 8.744544 3.729573 4.826003 7.658765 22 C 7.211373 9.455608 4.874433 3.504826 8.265053 23 C 7.140170 9.337863 5.087539 2.591576 8.097756 24 C 6.328472 8.482476 4.253390 3.507619 7.288633 25 C 5.503256 7.689459 2.874848 4.829182 6.601167 26 C 4.050940 4.386443 4.434772 11.359028 4.682194 27 C 4.430513 4.484121 5.200337 11.544819 4.808410 28 C 5.519353 5.071419 6.546355 12.862776 5.666715 29 C 6.209813 5.545572 7.213225 13.940848 6.346468 30 C 5.946007 5.462879 6.687085 13.797204 6.251077 31 C 4.933665 4.903655 5.360352 12.570281 5.468109 32 H 2.097514 2.150111 6.315025 9.560561 1.080776 33 H 3.230457 2.143937 6.154085 12.242289 3.145044 34 H 3.194363 4.962593 1.955002 8.166177 4.319772 35 H 5.088853 6.145444 3.317596 10.940947 6.150017 36 H 6.893185 8.935742 3.344482 7.700192 8.190586 37 H 6.857751 9.067885 4.065312 5.629715 8.050549 38 H 8.037295 10.262322 5.831528 3.484041 9.058561 39 H 6.592029 8.627467 4.893831 3.489339 7.429381 40 H 5.102289 7.179900 2.528551 5.643155 6.177575 41 H 4.216868 4.530041 4.953499 10.749834 4.598671 42 H 7.157483 6.272610 8.286142 14.944528 7.173642 43 H 6.738401 6.140206 7.440223 14.700194 7.020498 44 H 3.260411 3.963806 4.084836 10.963415 4.120342 45 H 2.509948 4.179080 2.754975 9.207418 3.738195 46 H 5.625044 6.938765 3.005925 9.654464 6.645541 47 H 6.629965 7.919569 3.470356 10.540744 7.734837 48 H 6.094971 6.952549 4.187799 11.337919 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527187 1.506703 2.481806 17 C 7.230657 4.805991 4.827226 3.916559 4.667322 18 C 6.670955 4.391128 4.280515 3.673817 4.351483 19 C 10.335376 8.959411 8.936862 8.923733 9.274874 20 C 7.370401 5.364964 5.292841 4.938516 5.488142 21 C 8.349499 6.398484 6.529739 6.144853 6.774799 22 C 9.219697 7.474779 7.595511 7.342141 7.890759 23 C 9.218265 7.666784 7.632427 7.541539 7.939978 24 C 8.339362 6.828918 6.607426 6.601071 6.881226 25 C 7.372638 5.635460 5.354674 5.241008 5.571226 26 C 3.312733 2.514788 1.525449 2.537097 3.000097 27 C 3.714732 3.580271 2.535294 3.621697 3.665548 28 C 4.381194 4.715810 3.805695 4.765109 4.657546 29 C 4.703031 5.072917 4.347159 5.118547 5.098359 30 C 4.386477 4.384753 3.844005 4.417000 4.641250 31 C 3.696644 3.103812 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221272 6.625654 7.626162 33 H 1.080463 2.866002 3.582474 4.881409 5.917503 34 H 4.338357 2.647767 1.931233 2.503914 3.102231 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154704 5.766957 5.886563 4.952449 5.664193 37 H 8.592818 6.547677 6.816038 6.306840 7.048673 38 H 10.053731 8.333328 8.554983 8.272089 8.869215 39 H 8.586412 7.286725 6.950442 7.077782 7.223704 40 H 6.827712 5.151598 4.641312 4.617613 4.798630 41 H 3.987654 3.823204 2.730369 3.865653 3.818626 42 H 5.533643 6.119653 5.429922 6.168928 6.062173 43 H 5.039558 5.061267 4.689256 5.087833 5.352316 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054654 4.216480 2.778105 2.167474 1.091062 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028611 2.501398 3.717469 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486608 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308136 6.777410 27 C 4.880028 7.248858 6.573118 10.557998 7.394240 28 C 6.129725 8.535386 7.921593 11.895707 8.771853 29 C 6.575767 8.987853 8.559758 12.934513 9.560391 30 C 5.868088 8.212969 7.964354 12.740874 9.099208 31 C 4.528523 6.854988 6.612104 11.494067 7.768916 32 H 6.749543 7.925228 7.022347 8.811696 7.094461 33 H 5.745170 7.656529 7.228622 11.258692 8.076332 34 H 2.469005 4.220073 3.205840 7.110681 3.805755 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821463 2.743589 2.723886 4.582664 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182478 5.870402 4.631770 2.672966 3.401105 40 H 3.779351 4.020155 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805958 6.940207 42 H 7.639349 10.053362 9.635627 13.953606 10.630649 43 H 6.506934 8.764949 8.657312 13.625828 9.867031 44 H 3.398050 5.168766 5.020366 9.876411 6.133997 45 H 2.560496 3.945746 3.543674 8.122150 4.482037 46 H 2.769921 4.798409 4.201919 8.595183 5.103463 47 H 2.685977 4.466584 4.389351 9.435864 5.581482 48 H 3.436686 5.699920 5.408049 10.257097 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040892 9.082710 9.042489 7.942156 6.732843 27 C 8.717576 9.627868 9.390111 8.176982 7.091302 28 C 10.097750 11.009889 10.750476 9.516804 8.453494 29 C 10.848408 11.859582 11.726865 10.548804 9.404986 30 C 10.320804 11.430461 11.459394 10.376075 9.145197 31 C 8.966013 10.097967 10.185434 9.152733 7.891728 32 H 7.855103 8.292035 8.021441 7.269428 6.775241 33 H 9.084459 10.038617 10.092030 9.194105 8.147758 34 H 5.126705 6.014279 5.856835 4.743274 3.560549 35 H 6.797673 8.066556 8.396305 7.543776 6.170810 36 H 2.929201 4.245972 5.260070 5.268874 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282440 9.078466 8.709053 7.443287 6.458507 42 H 11.925463 12.926078 12.765315 11.567003 10.444366 43 H 11.040933 12.202733 12.315650 11.279320 10.015981 44 H 7.088898 8.242547 8.555239 7.784621 6.554399 45 H 5.413223 6.510730 6.810505 6.097410 4.912164 46 H 6.457254 7.444833 7.323609 6.168212 4.937902 47 H 6.777367 7.933160 8.086294 7.122021 5.809914 48 H 7.837639 8.941632 8.944126 7.835750 6.553173 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484461 7.252506 7.258335 33 H 3.142405 3.628098 4.034512 4.052575 3.612981 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986157 5.041295 4.089308 36 H 7.308592 8.324096 9.605184 10.027068 9.207984 37 H 8.336800 9.153522 10.518907 11.155215 10.503598 38 H 10.057915 10.648524 12.032127 12.851660 12.376142 39 H 8.168909 8.220485 9.508697 10.633693 10.601934 40 H 5.918603 6.161049 7.501578 8.503045 8.335598 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417829 46 H 3.319337 3.650767 4.733182 5.439851 5.223317 47 H 4.010577 4.727229 5.639683 5.964335 5.413319 48 H 2.673700 3.195873 3.932206 4.244275 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949140 4.921896 0.000000 35 H 2.822888 7.125384 4.809192 3.502664 0.000000 36 H 7.853011 8.730448 8.587268 5.259493 5.208006 37 H 9.127585 8.313429 9.264071 5.654010 6.806363 38 H 11.028564 9.041760 10.877250 7.036081 8.933866 39 H 9.453535 7.321976 9.464183 5.025978 8.083251 40 H 7.140080 6.421690 7.561860 2.777185 5.630807 41 H 3.363077 5.298593 4.172501 3.177009 4.518751 42 H 3.383904 8.037437 4.816946 6.932152 6.048095 43 H 2.131886 8.047867 4.133093 6.555889 4.557090 44 H 2.787652 5.156051 2.701674 3.637426 2.575939 45 H 4.093570 4.586326 3.795191 2.552130 3.022849 46 H 4.244919 7.387759 6.231214 2.675510 3.059592 47 H 4.434744 8.578295 6.847062 3.910605 2.518631 48 H 3.076744 7.890724 5.746377 3.774049 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317755 0.000000 38 H 4.710035 2.458078 0.000000 39 H 6.280590 4.949823 4.294459 0.000000 40 H 4.741467 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829774 10.121348 7.384097 5.482584 42 H 11.088492 12.237608 13.923247 11.611246 9.522318 43 H 9.710551 11.139520 13.116363 11.558383 9.249117 44 H 6.064540 7.097471 9.047503 8.299546 6.114895 45 H 4.854237 5.511525 7.326974 6.669352 4.602984 46 H 5.806721 6.889506 8.470142 6.394045 4.056486 47 H 5.354220 6.961471 8.863268 7.540229 5.150373 48 H 6.693296 8.112040 9.929971 8.103278 5.716626 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572738 7.183109 6.061512 1.771511 0.000000 46 H 3.491740 6.394780 6.057143 4.763915 4.402875 47 H 4.895611 6.878818 5.992315 4.923306 4.823437 48 H 3.557415 5.140412 4.555974 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985427005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000189 -0.000000526 -0.000000426 2 9 0.000000076 0.000000068 -0.000000082 3 9 0.000000675 0.000000825 0.000000336 4 8 0.000000145 0.000000177 0.000000137 5 7 -0.000000184 0.000000158 0.000000359 6 7 -0.000000563 0.000000256 0.000000544 7 7 -0.000000228 0.000000534 0.000000795 8 7 -0.000000062 -0.000000124 -0.000000520 9 7 -0.000000514 -0.000000309 -0.000000133 10 6 -0.000000261 0.000000132 0.000000625 11 6 -0.000000448 -0.000000029 0.000000697 12 6 -0.000000012 0.000000112 0.000000143 13 6 0.000000024 0.000000129 0.000000069 14 6 0.000000147 -0.000000089 -0.000000275 15 6 0.000000404 0.000000098 -0.000000353 16 6 0.000000303 -0.000000304 -0.000000087 17 6 -0.000000415 -0.000000545 -0.000000445 18 6 -0.000000134 -0.000000301 -0.000000483 19 6 -0.000000207 -0.000000455 0.000000045 20 6 -0.000000215 -0.000000418 -0.000000168 21 6 -0.000000380 -0.000000590 -0.000000140 22 6 -0.000000538 -0.000000577 -0.000000290 23 6 -0.000000296 -0.000000395 -0.000000075 24 6 -0.000000057 -0.000000171 -0.000000067 25 6 -0.000000023 -0.000000201 -0.000000330 26 6 0.000000325 0.000000229 0.000000107 27 6 0.000000400 0.000000465 0.000000192 28 6 0.000000383 0.000000693 0.000000336 29 6 0.000000560 0.000000576 0.000000199 30 6 0.000000378 0.000000409 0.000000110 31 6 0.000000209 0.000000252 0.000000034 32 1 -0.000000420 0.000000320 0.000000857 33 1 -0.000000139 0.000000315 0.000000527 34 1 0.000000108 0.000000075 -0.000000059 35 1 0.000000104 -0.000000148 -0.000000286 36 1 -0.000000310 -0.000000741 -0.000000578 37 1 -0.000000489 -0.000000776 -0.000000397 38 1 -0.000000595 -0.000000752 -0.000000284 39 1 0.000000019 -0.000000011 -0.000000051 40 1 0.000000084 0.000000002 -0.000000149 41 1 0.000000370 0.000000531 0.000000233 42 1 0.000000588 0.000000736 0.000000291 43 1 0.000000335 0.000000372 0.000000084 44 1 -0.000000194 -0.000000086 0.000000162 45 1 -0.000000253 -0.000000136 0.000000072 46 1 0.000000481 0.000000126 -0.000000326 47 1 0.000000479 -0.000000066 -0.000000572 48 1 0.000000532 0.000000161 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000087 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 22 DE= 3.09D-11 DEPred=-1.32D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00161 0.00261 0.00308 0.00350 0.00785 Eigenvalues --- 0.00983 0.01122 0.01352 0.01546 0.01652 Eigenvalues --- 0.01816 0.01900 0.01999 0.02114 0.02126 Eigenvalues --- 0.02175 0.02186 0.02215 0.02218 0.02228 Eigenvalues --- 0.02231 0.02238 0.02247 0.02258 0.02264 Eigenvalues --- 0.02276 0.02286 0.02296 0.02303 0.02327 Eigenvalues --- 0.02396 0.02504 0.02532 0.03188 0.03507 Eigenvalues --- 0.04369 0.04767 0.05084 0.05133 0.05424 Eigenvalues --- 0.05587 0.05630 0.05946 0.06612 0.06854 Eigenvalues --- 0.07281 0.08296 0.08946 0.09542 0.12685 Eigenvalues --- 0.15546 0.15655 0.15879 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16019 0.16064 0.16395 0.17049 0.17539 Eigenvalues --- 0.19169 0.19514 0.20702 0.22027 0.22278 Eigenvalues --- 0.22511 0.22957 0.23415 0.23512 0.23737 Eigenvalues --- 0.24103 0.24514 0.24895 0.24951 0.24994 Eigenvalues --- 0.25102 0.25313 0.25443 0.25867 0.26582 Eigenvalues --- 0.28076 0.28931 0.29531 0.30312 0.30883 Eigenvalues --- 0.32632 0.33757 0.34199 0.34563 0.34716 Eigenvalues --- 0.34756 0.34963 0.35046 0.35052 0.35472 Eigenvalues --- 0.35533 0.35564 0.35590 0.35601 0.35668 Eigenvalues --- 0.35828 0.35943 0.36071 0.36243 0.37144 Eigenvalues --- 0.38892 0.39549 0.40297 0.42304 0.42804 Eigenvalues --- 0.43392 0.43989 0.46089 0.46237 0.46854 Eigenvalues --- 0.47118 0.47181 0.47273 0.47842 0.48133 Eigenvalues --- 0.48495 0.48929 0.49971 0.51645 0.52273 Eigenvalues --- 0.53094 0.53924 0.55569 0.58447 0.60347 Eigenvalues --- 0.66137 0.67504 1.30319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.86539948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30759 0.69241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.546134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928303 6.666320 2 9 0 -2.012128 10.806856 2.820626 3 9 0 2.347940 9.408368 -0.072971 4 8 0 1.087464 8.426229 4.446922 5 7 0 1.127592 11.186087 5.097256 6 7 0 2.117628 10.906772 5.974739 7 7 0 2.737406 12.579399 4.591100 8 7 0 -0.487011 7.382604 6.488839 9 7 0 3.761059 4.252749 12.000349 10 6 0 3.055592 11.765462 5.631108 11 6 0 1.519782 12.182380 4.282828 12 6 0 -0.105043 10.428596 5.106129 13 6 0 -0.056470 9.192654 4.168624 14 6 0 -1.346572 8.331805 4.367054 15 6 0 -1.353514 7.107219 3.441432 16 6 0 -1.470718 7.876727 5.798014 17 6 0 -2.190348 7.236031 8.031309 18 6 0 -0.870740 7.018999 7.765151 19 6 0 2.981796 4.723983 11.286726 20 6 0 0.123782 6.437847 8.684453 21 6 0 -0.112223 6.381181 10.061851 22 6 0 0.818528 5.818608 10.917111 23 6 0 2.013404 5.306752 10.403149 24 6 0 2.264197 5.366754 9.030200 25 6 0 1.324705 5.928507 8.182362 26 6 0 0.058021 9.654069 2.719148 27 6 0 1.168259 9.311379 1.951946 28 6 0 1.265867 9.754709 0.644587 29 6 0 0.293968 10.539149 0.050136 30 6 0 -0.818772 10.888934 0.804415 31 6 0 -0.913278 10.444058 2.109436 32 1 0 4.001374 11.812102 6.152067 33 1 0 0.892571 12.581580 3.498835 34 1 0 0.947416 8.008159 5.317033 35 1 0 -2.208150 8.960395 4.131999 36 1 0 -2.740267 7.012008 8.932413 37 1 0 -1.024456 6.795869 10.475528 38 1 0 0.629888 5.780504 11.983615 39 1 0 3.191999 4.971229 8.633533 40 1 0 1.514393 5.970797 7.117112 41 1 0 1.950701 8.702593 2.383681 42 1 0 0.410672 10.865272 -0.976100 43 1 0 -1.614031 11.500570 0.395475 44 1 0 -0.926998 11.085907 4.822156 45 1 0 -0.255374 10.104992 6.135540 46 1 0 -0.463320 6.500791 3.615260 47 1 0 -2.237196 6.493038 3.627211 48 1 0 -1.365124 7.414032 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467646 3.896754 5.601855 2.835729 0.000000 6 N 5.938896 5.197431 6.234826 3.090074 1.352097 7 N 7.652136 5.369782 5.653378 4.471232 2.188382 8 N 2.551974 5.244737 7.429536 2.781645 4.360038 9 N 9.344390 12.670963 13.203877 9.034395 10.132079 10 C 7.221288 5.873629 6.212342 4.052938 2.082753 11 C 6.630911 4.062571 5.230102 3.784508 1.345254 12 C 4.112720 3.000596 5.820744 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701197 3.808739 5.598846 2.951130 5.053197 16 C 1.736481 4.212318 7.169138 2.944774 4.265459 17 C 1.719293 6.319317 9.539101 5.000845 5.934672 18 C 2.540948 6.332373 8.803700 4.101890 5.336255 19 C 8.190418 11.559216 12.303981 8.004876 9.138184 20 C 3.986012 7.618058 9.511222 4.779018 6.035014 21 C 4.702221 8.696642 10.859598 6.094989 7.019364 22 C 6.074580 9.922112 11.662220 6.981072 7.923135 23 C 6.760691 10.195621 11.255410 6.787130 7.968923 24 C 6.291607 9.297336 9.960390 5.634849 7.115094 25 C 4.977276 7.980035 9.017038 4.499824 6.099089 26 C 5.267766 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827363 3.614604 2.347897 4.942246 5.156246 30 C 6.911635 2.344343 3.604156 4.792339 4.722829 31 C 5.598148 1.358265 4.058460 3.679462 3.693619 32 H 7.999941 6.947749 6.874801 4.781477 3.124604 33 H 6.828871 3.470862 4.994514 4.266591 2.134850 34 H 4.147478 4.777411 5.742316 0.975443 3.190610 35 H 2.841471 2.273223 6.216140 3.353443 4.124632 36 H 2.455449 7.230836 10.617406 6.063924 6.862339 37 H 4.426258 8.698335 11.378446 6.592600 7.268503 38 H 6.772889 10.779834 12.707256 8.000685 8.768692 39 H 7.115421 9.743067 9.808356 5.821839 7.442546 40 H 4.917054 7.367741 8.013050 3.652578 5.606129 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859226 4.504276 2.586739 5.984659 6.123932 43 H 7.343916 2.553640 4.504882 5.758808 5.451801 44 H 4.190479 2.293795 6.123857 3.357491 2.075344 45 H 3.522589 3.816733 6.768171 2.733658 2.039459 46 H 4.201003 4.644614 5.473594 2.608429 5.165201 47 H 3.440713 4.394344 6.573733 3.932240 5.958819 48 H 4.593725 3.480181 4.883792 3.354575 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403512 0.000000 9 N 9.126054 11.192763 7.630126 0.000000 10 C 1.317273 1.358438 5.700455 9.874501 0.000000 11 C 2.201627 1.317294 5.650801 11.289929 2.085760 12 C 2.433804 3.601489 3.366876 10.030857 3.471661 13 C 3.305594 4.410700 2.974062 10.015593 4.294547 14 C 4.606060 5.896705 2.478265 10.049566 5.724236 15 C 5.736120 6.928356 3.180149 10.371205 6.777472 16 C 4.699854 6.424957 1.299645 8.886712 5.969724 17 C 6.021833 8.041727 2.302619 7.750644 7.334616 18 C 5.220220 7.349243 1.381459 6.858761 6.519136 19 C 8.197004 10.324665 6.490039 1.156965 9.031827 20 C 5.593680 7.829766 2.467053 5.385128 6.804550 21 C 6.492895 8.744565 3.729575 4.826003 7.658787 22 C 7.211388 9.455623 4.874435 3.504826 8.265069 23 C 7.140161 9.337852 5.087539 2.591576 8.097744 24 C 6.328438 8.482440 4.253388 3.507619 7.288594 25 C 5.503222 7.689425 2.874845 4.829183 6.601130 26 C 4.050941 4.386441 4.434770 11.359025 4.682192 27 C 4.430513 4.484118 5.200335 11.544815 4.808408 28 C 5.519354 5.071417 6.546353 12.862771 5.666714 29 C 6.209815 5.545571 7.213224 13.940844 6.346468 30 C 5.946008 5.462880 6.687084 13.797201 6.251077 31 C 4.933666 4.903655 5.360352 12.570278 5.468109 32 H 2.097514 2.150111 6.315019 9.560542 1.080776 33 H 3.230457 2.143937 6.154082 12.242279 3.145044 34 H 3.194359 4.962588 1.955001 8.166174 4.319766 35 H 5.088853 6.145444 3.317595 10.940946 6.150017 36 H 6.893197 8.935756 3.344482 7.700194 8.190599 37 H 6.857792 9.067928 4.065316 5.629714 8.050593 38 H 8.037324 10.262352 5.831530 3.484041 9.058592 39 H 6.591975 8.627408 4.893828 3.489340 7.429318 40 H 5.102231 7.179841 2.528546 5.643155 6.177511 41 H 4.216867 4.530036 4.953497 10.749829 4.598667 42 H 7.157485 6.272610 8.286141 14.944523 7.173643 43 H 6.738402 6.140207 7.440222 14.700191 7.020499 44 H 3.260412 3.963807 4.084835 10.963411 4.120343 45 H 2.509949 4.179081 2.754973 9.207413 3.738196 46 H 5.625042 6.938759 3.005929 9.654469 6.645535 47 H 6.629964 7.919566 3.470358 10.540749 7.734834 48 H 6.094970 6.952546 4.187802 11.337923 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975872 2.527187 1.506703 2.481805 17 C 7.230667 4.806001 4.827229 3.916559 4.667317 18 C 6.670958 4.391132 4.280516 3.673818 4.351482 19 C 10.335365 8.959407 8.936860 8.923733 9.274878 20 C 7.370399 5.364964 5.292841 4.938517 5.488144 21 C 8.349519 6.398500 6.529749 6.144856 6.774797 22 C 9.219711 7.474790 7.595518 7.342143 7.890758 23 C 9.218257 7.666780 7.632425 7.541539 7.939981 24 C 8.339332 6.828900 6.607414 6.601068 6.881233 25 C 7.372609 5.635441 5.354661 5.241006 5.571233 26 C 3.312732 2.514789 1.525449 2.537097 3.000096 27 C 3.714731 3.580271 2.535294 3.621697 3.665546 28 C 4.381193 4.715811 3.805695 4.765108 4.657542 29 C 4.703031 5.072918 4.347160 5.118547 5.098356 30 C 4.386478 4.384754 3.844005 4.416999 4.641248 31 C 3.696644 3.103812 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221269 6.625652 7.626158 33 H 1.080463 2.866002 3.582474 4.881409 5.917501 34 H 4.338353 2.647766 1.931233 2.503915 3.102233 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154717 5.766968 5.886567 4.952448 5.664187 37 H 8.592857 6.547707 6.816056 6.306846 7.048668 38 H 10.053758 8.333348 8.554995 8.272093 8.869212 39 H 8.586364 7.286695 6.950424 7.077778 7.223714 40 H 6.827661 5.151563 4.641288 4.617607 4.798642 41 H 3.987652 3.823204 2.730369 3.865652 3.818624 42 H 5.533644 6.119654 5.429922 6.168927 6.062170 43 H 5.039560 5.061268 4.689257 5.087833 5.352314 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717469 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753403 2.486608 3.719396 1.397762 26 C 3.869807 6.254689 5.767872 10.308134 6.777409 27 C 4.880027 7.248859 6.573117 10.557994 7.394238 28 C 6.129725 8.535386 7.921593 11.895703 8.771851 29 C 6.575767 8.987855 8.559758 12.934510 9.560390 30 C 5.868089 8.212973 7.964355 12.740871 9.099208 31 C 4.528524 6.854992 6.612106 11.494064 7.768916 32 H 6.749542 7.925238 7.022348 8.811679 7.094456 33 H 5.745172 7.656540 7.228625 11.258683 8.076331 34 H 2.469006 4.220075 3.205840 7.110679 3.805754 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821467 2.743585 2.723887 4.582664 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182476 5.870405 4.631771 2.672966 3.401105 40 H 3.779348 4.020159 2.684687 4.592766 2.146740 41 H 4.903655 7.155053 6.305176 9.805953 6.940204 42 H 7.639349 10.053363 9.635627 13.953602 10.630648 43 H 6.506936 8.764952 8.657314 13.625825 9.867032 44 H 3.398054 5.168777 5.020371 9.876407 6.133998 45 H 2.560499 3.945758 3.543679 8.122146 4.482039 46 H 2.769921 4.798404 4.201919 8.595188 5.103466 47 H 2.685976 4.466576 4.389349 9.435868 5.581483 48 H 3.436686 5.699916 5.408049 10.257101 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040900 9.082717 9.042486 7.942145 6.732832 27 C 8.717583 9.627874 9.390108 8.176969 7.091289 28 C 10.097756 11.009894 10.750472 9.516791 8.453481 29 C 10.848416 11.859588 11.726863 10.548792 9.404975 30 C 10.320813 11.430468 11.459392 10.376064 9.145187 31 C 8.966022 10.097974 10.185433 9.152722 7.891717 32 H 7.855125 8.292052 8.021427 7.269384 6.775201 33 H 9.084478 10.038631 10.092024 9.194078 8.147733 34 H 5.126713 6.014285 5.856833 4.743262 3.560535 35 H 6.797676 8.066558 8.396305 7.543773 6.170806 36 H 2.929197 4.245970 5.260072 5.268879 4.273237 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282446 9.078471 8.709049 7.443274 6.458493 42 H 11.925471 12.926084 12.765312 11.566992 10.444354 43 H 11.040942 12.202740 12.315649 11.279310 10.015971 44 H 7.088914 8.242559 8.555237 7.784605 6.554382 45 H 5.413241 6.510744 6.810502 6.097392 4.912144 46 H 6.457252 7.444833 7.323614 6.168222 4.937911 47 H 6.777360 7.933155 8.086297 7.122032 5.809926 48 H 7.837638 8.941632 8.944129 7.835756 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649883 6.484459 7.252505 7.258335 33 H 3.142404 3.628096 4.034511 4.052576 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986157 5.041296 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207988 37 H 8.336816 9.153537 10.518922 11.155231 10.503615 38 H 10.057927 10.648535 12.032137 12.851671 12.376154 39 H 8.168890 8.220464 9.508677 10.633674 10.601916 40 H 5.918581 6.161025 7.501555 8.503024 8.335579 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650762 4.733177 5.439846 5.223313 47 H 4.010576 4.727227 5.639680 5.964333 5.413318 48 H 2.673699 3.195871 3.932203 4.244272 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949133 4.921893 0.000000 35 H 2.822890 7.125383 4.809194 3.502664 0.000000 36 H 7.853016 8.730461 8.587282 5.259495 5.208006 37 H 9.127603 8.313475 9.264108 5.654025 6.806370 38 H 11.028576 9.041793 10.877275 7.036091 8.933870 39 H 9.453518 7.321906 9.464140 5.025959 8.083246 40 H 7.140060 6.421622 7.561815 2.777155 5.630801 41 H 3.363077 5.298589 4.172499 3.177008 4.518751 42 H 3.383904 8.037437 4.816948 6.932151 6.048096 43 H 2.131886 8.047868 4.133096 6.555889 4.557091 44 H 2.787653 5.156052 2.701675 3.637425 2.575940 45 H 4.093570 4.586327 3.795191 2.552130 3.022848 46 H 4.244917 7.387753 6.231210 2.675512 3.059592 47 H 4.434744 8.578292 6.847062 3.910606 2.518631 48 H 3.076742 7.890721 5.746376 3.774051 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317743 0.000000 38 H 4.710030 2.458077 0.000000 39 H 6.280596 4.949823 4.294459 0.000000 40 H 4.741474 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829788 10.121358 7.384075 5.482558 42 H 11.088493 12.237623 13.923258 11.611226 9.522298 43 H 9.710556 11.139537 13.116376 11.558366 9.249099 44 H 6.064553 7.097502 9.047523 8.299519 6.114864 45 H 4.854250 5.511559 7.326995 6.669323 4.602948 46 H 5.806715 6.889501 8.470140 6.394058 4.056502 47 H 5.354211 6.961458 8.863259 7.540246 5.150394 48 H 6.693291 8.112038 9.929970 8.103286 5.716635 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394775 6.057140 4.763914 4.402876 47 H 4.895608 6.878816 5.992314 4.923307 4.823437 48 H 3.557414 5.140409 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986600507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" 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 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000069 -0.000000477 -0.000000495 2 9 0.000000116 0.000000036 -0.000000057 3 9 0.000000639 0.000000854 0.000000373 4 8 0.000000130 0.000000213 0.000000090 5 7 -0.000000190 0.000000077 0.000000386 6 7 -0.000000372 0.000000148 0.000000539 7 7 -0.000000358 0.000000425 0.000000835 8 7 0.000000005 -0.000000249 -0.000000247 9 7 -0.000000489 -0.000000330 -0.000000108 10 6 -0.000000374 0.000000244 0.000000675 11 6 -0.000000194 0.000000274 0.000000546 12 6 -0.000000207 -0.000000008 0.000000166 13 6 0.000000117 0.000000107 -0.000000014 14 6 0.000000155 -0.000000077 -0.000000246 15 6 0.000000444 0.000000052 -0.000000386 16 6 0.000000011 -0.000000237 -0.000000338 17 6 -0.000000186 -0.000000556 -0.000000463 18 6 -0.000000151 -0.000000400 -0.000000286 19 6 -0.000000028 -0.000000571 0.000000229 20 6 -0.000000176 -0.000000395 -0.000000269 21 6 -0.000000401 -0.000000514 -0.000000386 22 6 -0.000000615 -0.000000447 -0.000000166 23 6 -0.000000365 -0.000000346 -0.000000227 24 6 -0.000000104 -0.000000228 -0.000000300 25 6 -0.000000213 -0.000000161 -0.000000186 26 6 0.000000245 0.000000275 0.000000095 27 6 0.000000364 0.000000501 0.000000217 28 6 0.000000515 0.000000645 0.000000246 29 6 0.000000509 0.000000611 0.000000227 30 6 0.000000344 0.000000402 0.000000121 31 6 0.000000215 0.000000242 0.000000070 32 1 -0.000000455 0.000000323 0.000000865 33 1 -0.000000182 0.000000263 0.000000530 34 1 0.000000063 0.000000077 0.000000025 35 1 0.000000139 -0.000000124 -0.000000292 36 1 -0.000000296 -0.000000711 -0.000000584 37 1 -0.000000443 -0.000000694 -0.000000374 38 1 -0.000000534 -0.000000691 -0.000000221 39 1 -0.000000010 -0.000000110 -0.000000027 40 1 0.000000050 -0.000000096 -0.000000131 41 1 0.000000393 0.000000526 0.000000229 42 1 0.000000598 0.000000742 0.000000271 43 1 0.000000350 0.000000361 0.000000071 44 1 -0.000000192 -0.000000058 0.000000136 45 1 -0.000000236 -0.000000141 0.000000108 46 1 0.000000458 0.000000123 -0.000000335 47 1 0.000000456 -0.000000072 -0.000000568 48 1 0.000000524 0.000000174 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000360 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 0.000000066 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 23 DE= -2.00D-11 DEPred=-3.55D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00198 0.00293 0.00317 0.00551 0.00778 Eigenvalues --- 0.00997 0.01123 0.01282 0.01504 0.01647 Eigenvalues --- 0.01816 0.01902 0.02006 0.02113 0.02125 Eigenvalues --- 0.02176 0.02186 0.02214 0.02218 0.02229 Eigenvalues --- 0.02230 0.02237 0.02245 0.02249 0.02264 Eigenvalues --- 0.02276 0.02290 0.02296 0.02303 0.02327 Eigenvalues --- 0.02397 0.02505 0.02534 0.03186 0.03511 Eigenvalues --- 0.04291 0.04767 0.04986 0.05118 0.05417 Eigenvalues --- 0.05540 0.05620 0.05953 0.06586 0.06747 Eigenvalues --- 0.07185 0.08298 0.08934 0.09495 0.12652 Eigenvalues --- 0.15422 0.15508 0.15878 0.15931 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16015 0.16057 0.16281 0.16981 0.17448 Eigenvalues --- 0.19080 0.19433 0.20628 0.21985 0.22039 Eigenvalues --- 0.22424 0.22948 0.23325 0.23485 0.23679 Eigenvalues --- 0.24064 0.24491 0.24847 0.24904 0.24994 Eigenvalues --- 0.25014 0.25213 0.25417 0.25854 0.26437 Eigenvalues --- 0.27790 0.28861 0.29532 0.30235 0.30881 Eigenvalues --- 0.32597 0.33629 0.34157 0.34541 0.34644 Eigenvalues --- 0.34727 0.34853 0.34964 0.35048 0.35470 Eigenvalues --- 0.35532 0.35562 0.35566 0.35589 0.35662 Eigenvalues --- 0.35822 0.35895 0.36065 0.36200 0.36974 Eigenvalues --- 0.38971 0.39491 0.40121 0.42290 0.42810 Eigenvalues --- 0.43379 0.43925 0.45674 0.46090 0.46815 Eigenvalues --- 0.47061 0.47174 0.47260 0.47684 0.48066 Eigenvalues --- 0.48449 0.48844 0.49903 0.51656 0.52258 Eigenvalues --- 0.53081 0.53921 0.55505 0.58527 0.60264 Eigenvalues --- 0.65632 0.67470 1.30040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.01173557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97908515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00001 0.00001 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22825 D6 -0.88293 0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 -0.00000 0.00000 -0.00001 -0.00001 -3.11112 D13 0.03752 -0.00000 0.00000 -0.00001 -0.00001 0.03751 D14 -1.57937 -0.00000 0.00000 -0.00000 -0.00000 -1.57937 D15 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 D16 0.51957 -0.00000 0.00000 -0.00000 -0.00000 0.51957 D17 1.52508 0.00000 0.00000 0.00001 0.00001 1.52509 D18 -0.61769 -0.00000 0.00000 0.00001 0.00001 -0.61768 D19 -2.65917 0.00000 0.00000 0.00001 0.00001 -2.65916 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D25 3.13718 -0.00000 0.00000 0.00000 0.00000 3.13719 D26 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D28 0.01212 -0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D30 0.90093 0.00000 0.00000 0.00000 0.00000 0.90093 D31 3.01875 -0.00000 0.00000 0.00000 0.00000 3.01875 D32 -1.14634 0.00000 0.00000 0.00000 0.00000 -1.14634 D33 3.03099 0.00000 0.00000 0.00000 0.00000 3.03099 D34 -1.13438 0.00000 0.00000 0.00000 0.00000 -1.13437 D35 0.98371 0.00000 0.00000 0.00000 0.00000 0.98372 D36 -1.16157 -0.00000 0.00000 0.00000 0.00000 -1.16157 D37 0.95625 -0.00000 0.00000 0.00000 0.00000 0.95625 D38 3.07434 -0.00000 0.00000 0.00000 0.00000 3.07435 D39 -1.04379 -0.00000 0.00000 0.00000 0.00000 -1.04378 D40 1.08602 0.00000 0.00000 0.00000 0.00000 1.08602 D41 -3.13219 -0.00000 0.00000 0.00000 0.00000 -3.13219 D42 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D43 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02790 D44 1.03708 -0.00000 0.00000 0.00000 0.00000 1.03708 D45 1.01613 0.00000 0.00000 0.00000 0.00000 1.01614 D46 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D47 -1.07227 -0.00000 0.00000 0.00000 0.00000 -1.07227 D48 -0.01604 -0.00000 0.00000 -0.00000 -0.00000 -0.01604 D49 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D50 2.06278 0.00000 0.00000 -0.00000 -0.00000 2.06278 D51 -1.06052 0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 -0.00000 0.00000 -0.00000 -0.00000 -2.11073 D53 1.04916 -0.00000 0.00000 -0.00000 -0.00000 1.04915 D54 0.99896 -0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09440 -0.00000 0.00000 0.00000 0.00000 3.09440 D56 -1.09614 -0.00000 0.00000 0.00000 0.00000 -1.09614 D57 -1.14519 0.00000 0.00000 0.00000 0.00000 -1.14519 D58 0.95025 0.00000 0.00000 0.00000 0.00000 0.95025 D59 3.04289 0.00000 0.00000 0.00000 0.00000 3.04290 D60 3.07542 -0.00000 0.00000 0.00000 0.00000 3.07542 D61 -1.11233 -0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 -0.00000 0.00000 0.00000 0.00000 0.98031 D63 2.37981 -0.00000 0.00000 -0.00003 -0.00003 2.37978 D64 -0.79168 -0.00000 0.00000 -0.00002 -0.00002 -0.79170 D65 -1.75183 -0.00000 0.00000 -0.00003 -0.00003 -1.75186 D66 1.35986 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0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.960723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973618 7.928333 6.666328 2 9 0 -2.012133 10.806838 2.820618 3 9 0 2.347957 9.408388 -0.072963 4 8 0 1.087471 8.426236 4.446926 5 7 0 1.127575 11.186098 5.097254 6 7 0 2.117612 10.906796 5.974740 7 7 0 2.737371 12.579435 4.591106 8 7 0 -0.487006 7.382591 6.488835 9 7 0 3.761044 4.252704 12.000341 10 6 0 3.055565 11.765500 5.631114 11 6 0 1.519754 12.182399 4.282829 12 6 0 -0.105052 10.428595 5.106127 13 6 0 -0.056466 9.192652 4.168623 14 6 0 -1.346564 8.331795 4.367051 15 6 0 -1.353493 7.107205 3.441434 16 6 0 -1.470711 7.876723 5.798012 17 6 0 -2.190335 7.236062 8.031319 18 6 0 -0.870733 7.019006 7.765153 19 6 0 2.981786 4.723947 11.286720 20 6 0 0.123786 6.437844 8.684452 21 6 0 -0.112194 6.381230 10.061857 22 6 0 0.818553 5.818647 10.917116 23 6 0 2.013398 5.306728 10.403144 24 6 0 2.264165 5.366678 9.030188 25 6 0 1.324678 5.928443 8.182353 26 6 0 0.058026 9.654068 2.719147 27 6 0 1.168269 9.311388 1.951949 28 6 0 1.265878 9.754719 0.644591 29 6 0 0.293975 10.539151 0.050137 30 6 0 -0.818770 10.888926 0.804411 31 6 0 -0.913278 10.444049 2.109432 32 1 0 4.001345 11.812152 6.152076 33 1 0 0.892539 12.581591 3.498835 34 1 0 0.947422 8.008161 5.317035 35 1 0 -2.208144 8.960379 4.131989 36 1 0 -2.740251 7.012055 8.932428 37 1 0 -1.024402 6.795968 10.475540 38 1 0 0.629934 5.780584 11.983624 39 1 0 3.191943 4.971103 8.633515 40 1 0 1.514346 5.970693 7.117097 41 1 0 1.950715 8.702609 2.383687 42 1 0 0.410681 10.865275 -0.976099 43 1 0 -1.614034 11.500555 0.395468 44 1 0 -0.927013 11.085898 4.822152 45 1 0 -0.255381 10.104991 6.135538 46 1 0 -0.463297 6.500783 3.615268 47 1 0 -2.237173 6.493021 3.627210 48 1 0 -1.365100 7.414015 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898952 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654686 4.233165 4.794042 0.000000 5 N 5.467615 3.896751 5.601850 2.835732 0.000000 6 N 5.938868 5.197429 6.234821 3.090078 1.352097 7 N 7.652103 5.369777 5.653382 4.471244 2.188382 8 N 2.551974 5.244739 7.429539 2.781648 4.360050 9 N 9.344389 12.670973 13.203884 9.034403 10.132114 10 C 7.221258 5.873626 6.212341 4.052947 2.082753 11 C 6.630877 4.062567 5.230104 3.784516 1.345254 12 C 4.112689 3.000595 5.820743 2.422003 1.446810 13 C 4.043119 2.871818 4.880455 1.404792 2.497626 14 C 2.845481 2.993371 5.875564 2.437176 3.847285 15 C 3.701216 3.808740 5.598853 2.951129 5.053198 16 C 1.736481 4.212313 7.169140 2.944774 4.265456 17 C 1.719293 6.319304 9.539102 5.000840 5.934648 18 C 2.540948 6.332368 8.803702 4.101889 5.336251 19 C 8.190417 11.559224 12.303988 8.004883 9.138216 20 C 3.986012 7.618058 9.511224 4.779019 6.035023 21 C 4.702222 8.696627 10.859586 6.094973 7.019336 22 C 6.074580 9.922102 11.662210 6.981060 7.923120 23 C 6.760690 10.195627 11.255415 6.787135 7.968949 24 C 6.291604 9.297356 9.960412 5.634873 7.115157 25 C 4.977272 7.980053 9.017059 4.499850 6.099150 26 C 5.267757 2.371651 3.619395 2.356385 3.024309 27 C 6.425997 3.620209 2.345494 2.648571 3.661849 28 C 7.587512 4.072764 1.343772 4.031681 4.679122 29 C 7.827358 3.614604 2.347897 4.942247 5.156241 30 C 6.911625 2.344343 3.604156 4.792339 4.722825 31 C 5.598136 1.358265 4.058460 3.679462 3.693616 32 H 7.999913 6.947746 6.874800 4.781487 3.124603 33 H 6.828835 3.470856 4.994518 4.266598 2.134850 34 H 4.147471 4.777410 5.742317 0.975443 3.190618 35 H 2.841468 2.273219 6.216140 3.353442 4.124631 36 H 2.455450 7.230820 10.617408 6.063918 6.862309 37 H 4.426261 8.698305 11.378420 6.592569 7.268439 38 H 6.772891 10.779816 12.707236 8.000665 8.768656 39 H 7.115418 9.743099 9.808392 5.821879 7.442642 40 H 4.917048 7.367773 8.013090 3.652632 5.606229 41 H 6.571877 4.508087 2.586707 2.253559 3.769446 42 H 8.859221 4.504276 2.586739 5.984660 6.123927 43 H 7.343904 2.553641 4.504882 5.758809 5.451797 44 H 4.190441 2.293795 6.123856 3.357491 2.075344 45 H 3.522555 3.816734 6.768169 2.733657 2.039459 46 H 4.201020 4.644617 5.473606 2.608430 5.165204 47 H 3.440743 4.394343 6.573740 3.932241 5.958820 48 H 4.593741 3.480185 4.883798 3.354572 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412295 6.403527 0.000000 9 N 9.126099 11.192815 7.630126 0.000000 10 C 1.317273 1.358438 5.700472 9.874556 0.000000 11 C 2.201627 1.317294 5.650814 11.289971 2.085760 12 C 2.433804 3.601489 3.366884 10.030879 3.471661 13 C 3.305596 4.410704 2.974066 10.015602 4.294551 14 C 4.606062 5.896708 2.478264 10.049565 5.724240 15 C 5.736122 6.928363 3.180140 10.371189 6.777478 16 C 4.699854 6.424957 1.299645 8.886712 5.969725 17 C 6.021811 8.041703 2.302619 7.750643 7.334594 18 C 5.220220 7.349242 1.381459 6.858761 6.519137 19 C 8.197045 10.324712 6.490040 1.156965 9.031876 20 C 5.593694 7.829780 2.467053 5.385128 6.804567 21 C 6.492866 8.744534 3.729571 4.826004 7.658756 22 C 7.211373 9.455608 4.874431 3.504826 8.265053 23 C 7.140195 9.337890 5.087539 2.591577 8.097785 24 C 6.328519 8.482525 4.253390 3.507619 7.288686 25 C 5.503299 7.689503 2.874849 4.829183 6.601214 26 C 4.050939 4.386444 4.434773 11.359034 4.682194 27 C 4.430510 4.484123 5.200338 11.544823 4.808410 28 C 5.519350 5.071420 6.546356 12.862779 5.666712 29 C 6.209810 5.545570 7.213226 13.940853 6.346465 30 C 5.946004 5.462877 6.687086 13.797210 6.251073 31 C 4.933663 4.903654 5.360354 12.570287 5.468107 32 H 2.097515 2.150111 6.315038 9.560607 1.080776 33 H 3.230456 2.143937 6.154091 12.242315 3.145044 34 H 3.194371 4.962603 1.955003 8.166181 4.319781 35 H 5.088854 6.145443 3.317597 10.940949 6.150017 36 H 6.893168 8.935723 3.344482 7.700191 8.190568 37 H 6.857722 9.067854 4.065309 5.629716 8.050518 38 H 8.037283 10.262309 5.831526 3.484041 9.058548 39 H 6.592095 8.627538 4.893833 3.489340 7.429457 40 H 5.102354 7.179964 2.528553 5.643156 6.177644 41 H 4.216866 4.530045 4.953501 10.749837 4.598671 42 H 7.157479 6.272608 8.286143 14.944532 7.173638 43 H 6.738398 6.140202 7.440224 14.700200 7.020494 44 H 3.260411 3.963804 4.084840 10.963431 4.120341 45 H 2.509948 4.179079 2.754983 9.207435 3.738194 46 H 5.625046 6.938771 3.005916 9.654448 6.645545 47 H 6.629967 7.919572 3.470348 10.540729 7.734840 48 H 6.094970 6.952552 4.187793 11.337906 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801044 2.546400 1.563586 0.000000 15 C 5.892460 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975866 2.527186 1.506703 2.481806 17 C 7.230642 4.805978 4.827221 3.916560 4.667328 18 C 6.670955 4.391126 4.280514 3.673817 4.351481 19 C 10.335402 8.959426 8.936868 8.923732 9.274863 20 C 7.370409 5.364968 5.292842 4.938515 5.488137 21 C 8.349490 6.398475 6.529733 6.144851 6.774797 22 C 9.219696 7.474776 7.595508 7.342139 7.890754 23 C 9.218286 7.666795 7.632431 7.541538 7.939968 24 C 8.339402 6.828943 6.607438 6.601071 6.881211 25 C 7.372673 5.635483 5.354686 5.241008 5.571212 26 C 3.312734 2.514788 1.525448 2.537098 3.000099 27 C 3.714734 3.580270 2.535294 3.621698 3.665551 28 C 4.381194 4.715810 3.805695 4.765110 4.657549 29 C 4.703029 5.072916 4.347159 5.118548 5.098362 30 C 4.386475 4.384753 3.844005 4.417000 4.641253 31 C 3.696642 3.103811 2.557417 3.121889 3.619743 32 H 3.128811 4.457660 5.221273 6.625656 7.626165 33 H 1.080463 2.866002 3.582476 4.881408 5.917504 34 H 4.338365 2.647770 1.931233 2.503913 3.102227 35 H 4.929644 2.743647 2.164489 1.092104 2.154425 36 H 8.154684 5.766941 5.886557 4.952449 5.664201 37 H 8.592789 6.547655 6.816025 6.306837 7.048675 38 H 10.053719 8.333318 8.554976 8.272086 8.869212 39 H 8.586470 7.286759 6.950461 7.077783 7.223685 40 H 6.827767 5.151635 4.641333 4.617614 4.798610 41 H 3.987657 3.823203 2.730369 3.865654 3.818629 42 H 5.533642 6.119652 5.429922 6.168929 6.062177 43 H 5.039555 5.061267 4.689256 5.087833 5.352318 44 H 2.734931 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177312 2.731749 4.177412 46 H 6.054658 4.216480 2.778106 2.167473 1.091061 47 H 6.849333 4.714009 3.512352 2.172934 1.092074 48 H 5.884435 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718309 3.028613 2.501398 3.717470 1.398619 22 C 5.973410 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933042 3.762724 2.453573 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869807 6.254682 5.767870 10.308141 6.777411 27 C 4.880028 7.248857 6.573118 10.558002 7.394241 28 C 6.129726 8.535385 7.921593 11.895710 8.771853 29 C 6.575767 8.987851 8.559757 12.934517 9.560392 30 C 5.868087 8.212965 7.964353 12.740879 9.099209 31 C 4.528522 6.854983 6.612103 11.494072 7.768917 32 H 6.749544 7.925216 7.022351 8.811738 7.094475 33 H 5.745167 7.656514 7.228620 11.258716 8.076338 34 H 2.469004 4.220070 3.205838 7.110685 3.805756 35 H 2.119847 4.263608 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596956 2.931539 37 H 4.821461 2.743592 2.723886 4.582665 2.157448 38 H 6.860635 5.068832 4.645556 2.670835 3.401869 39 H 6.182479 5.870400 4.631770 2.672967 3.401105 40 H 3.779352 4.020152 2.684686 4.592768 2.146740 41 H 4.903658 7.155054 6.305178 9.805961 6.940207 42 H 7.639349 10.053360 9.635627 13.953610 10.630650 43 H 6.506933 8.764944 8.657311 13.625834 9.867032 44 H 3.398045 5.168750 5.020362 9.876425 6.134000 45 H 2.560494 3.945731 3.543672 8.122165 4.482042 46 H 2.769921 4.798415 4.201916 8.595168 5.103455 47 H 2.685978 4.466596 4.389350 9.435850 5.581476 48 H 3.436686 5.699926 5.408047 10.257086 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040886 9.082707 9.042492 7.942167 6.732854 27 C 8.717569 9.627863 9.390114 8.176991 7.091312 28 C 10.097743 11.009884 10.750478 9.516813 8.453503 29 C 10.848402 11.859578 11.726868 10.548813 9.404995 30 C 10.320799 11.430458 11.459398 10.376085 9.145206 31 C 8.966008 10.097964 10.185438 9.152743 7.891737 32 H 7.855094 8.292037 8.021475 7.269488 6.775294 33 H 9.084450 10.038615 10.092049 9.194140 8.147789 34 H 5.126698 6.014274 5.856839 4.743285 3.560562 35 H 6.797672 8.066556 8.396307 7.543778 6.170812 36 H 2.929204 4.245974 5.260069 5.268872 4.273229 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282433 9.078460 8.709055 7.443297 6.458518 42 H 11.925458 12.926074 12.765317 11.567012 10.444374 43 H 11.040928 12.202731 12.315654 11.279329 10.015989 44 H 7.088889 8.242544 8.555250 7.784643 6.554419 45 H 5.413214 6.510728 6.810518 6.097436 4.912189 46 H 6.457250 7.444825 7.323595 6.168193 4.937883 47 H 6.777369 7.933157 8.086281 7.121999 5.809894 48 H 7.837636 8.941627 8.944116 7.835736 6.553160 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649885 6.484458 7.252502 7.258332 33 H 3.142406 3.628101 4.034514 4.052575 3.612979 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034346 4.986156 5.041294 4.089307 36 H 7.308588 8.324094 9.605183 10.027066 9.207979 37 H 8.336787 9.153509 10.518895 11.155204 10.503586 38 H 10.057908 10.648515 12.032118 12.851652 12.376135 39 H 8.168926 8.220501 9.508713 10.633709 10.601949 40 H 5.918622 6.161068 7.501595 8.503061 8.335613 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902328 4.955994 4.024022 45 H 3.460243 4.489877 5.708539 6.125553 5.417830 46 H 3.319340 3.650772 4.733188 5.439857 5.223321 47 H 4.010578 4.727232 5.639686 5.964338 5.413320 48 H 2.673701 3.195875 3.932209 4.244278 3.860193 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949150 4.921903 0.000000 35 H 2.822887 7.125385 4.809189 3.502663 0.000000 36 H 7.853005 8.730430 8.587248 5.259490 5.208005 37 H 9.127573 8.313397 9.264044 5.653996 6.806361 38 H 11.028557 9.041746 10.877238 7.036073 8.933866 39 H 9.453551 7.322064 9.464234 5.025996 8.083254 40 H 7.140096 6.421765 7.561907 2.777211 5.630810 41 H 3.363077 5.298594 4.172505 3.177009 4.518751 42 H 3.383904 8.037433 4.816946 6.932151 6.048094 43 H 2.131886 8.047863 4.133090 6.555890 4.557088 44 H 2.787652 5.156050 2.701672 3.637428 2.575937 45 H 4.093570 4.586326 3.795190 2.552132 3.022851 46 H 4.244922 7.387764 6.231218 2.675505 3.059592 47 H 4.434745 8.578299 6.847062 3.910602 2.518630 48 H 3.076746 7.890725 5.746379 3.774043 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317763 0.000000 38 H 4.710039 2.458079 0.000000 39 H 6.280586 4.949823 4.294459 0.000000 40 H 4.741462 4.290158 4.949891 2.472456 0.000000 41 H 8.230987 8.829761 10.121339 7.384114 5.482605 42 H 11.088489 12.237596 13.923239 11.611260 9.522333 43 H 9.710545 11.139509 13.116357 11.558398 9.249131 44 H 6.064520 7.097449 9.047493 8.299579 6.114927 45 H 4.854218 5.511501 7.326964 6.669388 4.603022 46 H 5.806730 6.889506 8.470137 6.394021 4.056460 47 H 5.354235 6.961481 8.863269 7.540201 5.150343 48 H 6.693304 8.112041 9.929967 8.103260 5.716609 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572737 7.183109 6.061513 1.771511 0.000000 46 H 3.491745 6.394785 6.057147 4.763914 4.402874 47 H 4.895614 6.878822 5.992316 4.923304 4.823437 48 H 3.557416 5.140416 4.555977 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983254597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 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 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000294 -0.000000493 -0.000000466 2 9 0.000000057 0.000000076 -0.000000095 3 9 0.000000685 0.000000808 0.000000332 4 8 0.000000224 0.000000226 0.000000163 5 7 -0.000000231 0.000000217 0.000000467 6 7 -0.000000438 0.000000130 0.000000447 7 7 -0.000000087 0.000000346 0.000000713 8 7 -0.000000060 -0.000000140 -0.000000427 9 7 -0.000000396 -0.000000377 -0.000000020 10 6 -0.000000326 0.000000367 0.000000770 11 6 -0.000000536 0.000000015 0.000000642 12 6 0.000000029 0.000000181 0.000000104 13 6 -0.000000073 0.000000047 0.000000129 14 6 0.000000096 -0.000000046 -0.000000320 15 6 0.000000344 0.000000076 -0.000000381 16 6 0.000000275 -0.000000222 -0.000000088 17 6 -0.000000263 -0.000000612 -0.000000500 18 6 -0.000000126 -0.000000299 -0.000000421 19 6 -0.000000464 -0.000000296 -0.000000206 20 6 -0.000000265 -0.000000402 -0.000000238 21 6 -0.000000364 -0.000000580 -0.000000115 22 6 -0.000000483 -0.000000637 -0.000000254 23 6 -0.000000258 -0.000000409 -0.000000096 24 6 -0.000000074 -0.000000154 -0.000000032 25 6 0.000000053 -0.000000270 -0.000000275 26 6 0.000000318 0.000000232 0.000000078 27 6 0.000000379 0.000000453 0.000000221 28 6 0.000000419 0.000000713 0.000000301 29 6 0.000000507 0.000000567 0.000000211 30 6 0.000000363 0.000000417 0.000000150 31 6 0.000000247 0.000000261 -0.000000046 32 1 -0.000000421 0.000000297 0.000000855 33 1 -0.000000130 0.000000346 0.000000543 34 1 0.000000113 0.000000057 -0.000000078 35 1 0.000000108 -0.000000192 -0.000000251 36 1 -0.000000311 -0.000000753 -0.000000574 37 1 -0.000000497 -0.000000776 -0.000000386 38 1 -0.000000609 -0.000000748 -0.000000291 39 1 0.000000001 0.000000012 -0.000000043 40 1 0.000000098 0.000000009 -0.000000117 41 1 0.000000379 0.000000514 0.000000245 42 1 0.000000596 0.000000737 0.000000285 43 1 0.000000341 0.000000371 0.000000100 44 1 -0.000000206 -0.000000125 0.000000205 45 1 -0.000000274 -0.000000164 0.000000043 46 1 0.000000507 0.000000111 -0.000000319 47 1 0.000000517 -0.000000040 -0.000000578 48 1 0.000000532 0.000000149 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000104 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 24 DE= 2.82D-11 DEPred=-2.96D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00165 0.00266 0.00311 0.00362 0.00786 Eigenvalues --- 0.00988 0.01125 0.01388 0.01548 0.01654 Eigenvalues --- 0.01816 0.01901 0.01998 0.02114 0.02126 Eigenvalues --- 0.02176 0.02187 0.02215 0.02220 0.02229 Eigenvalues --- 0.02232 0.02238 0.02248 0.02263 0.02271 Eigenvalues --- 0.02277 0.02288 0.02296 0.02303 0.02327 Eigenvalues --- 0.02397 0.02506 0.02534 0.03196 0.03495 Eigenvalues --- 0.04375 0.04766 0.05096 0.05145 0.05430 Eigenvalues --- 0.05586 0.05628 0.05955 0.06617 0.06856 Eigenvalues --- 0.07336 0.08295 0.08953 0.09544 0.12690 Eigenvalues --- 0.15527 0.15668 0.15877 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16020 0.16060 0.16376 0.17113 0.17529 Eigenvalues --- 0.19172 0.19475 0.20829 0.22027 0.22278 Eigenvalues --- 0.22555 0.22965 0.23399 0.23521 0.23745 Eigenvalues --- 0.24116 0.24533 0.24902 0.24958 0.24994 Eigenvalues --- 0.25088 0.25373 0.25448 0.25867 0.26581 Eigenvalues --- 0.28036 0.28952 0.29530 0.30310 0.30882 Eigenvalues --- 0.32642 0.33797 0.34197 0.34564 0.34713 Eigenvalues --- 0.34745 0.34968 0.35055 0.35056 0.35471 Eigenvalues --- 0.35533 0.35564 0.35587 0.35590 0.35667 Eigenvalues --- 0.35828 0.35935 0.36070 0.36248 0.37129 Eigenvalues --- 0.38993 0.39561 0.40371 0.42339 0.42806 Eigenvalues --- 0.43399 0.43997 0.46086 0.46187 0.46831 Eigenvalues --- 0.47089 0.47184 0.47273 0.47834 0.48134 Eigenvalues --- 0.48481 0.48919 0.50045 0.51655 0.52260 Eigenvalues --- 0.53094 0.53921 0.55581 0.58732 0.60405 Eigenvalues --- 0.66093 0.67415 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.65088570D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39124 0.60876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 0.00000 2.09372 A50 2.07599 0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -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 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.943480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928317 6.666325 2 9 0 -2.012131 10.806848 2.820621 3 9 0 2.347948 9.408374 -0.072966 4 8 0 1.087467 8.426234 4.446925 5 7 0 1.127584 11.186093 5.097255 6 7 0 2.117619 10.906785 5.974741 7 7 0 2.737392 12.579414 4.591102 8 7 0 -0.487009 7.382600 6.488838 9 7 0 3.761052 4.252725 12.000344 10 6 0 3.055580 11.765480 5.631112 11 6 0 1.519771 12.182389 4.282827 12 6 0 -0.105048 10.428598 5.106127 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346569 8.331802 4.367054 15 6 0 -1.353505 7.107214 3.441435 16 6 0 -1.470715 7.876727 5.798015 17 6 0 -2.190342 7.236045 8.031314 18 6 0 -0.870737 7.019003 7.765153 19 6 0 2.981792 4.723964 11.286722 20 6 0 0.123784 6.437846 8.684453 21 6 0 -0.112211 6.381199 10.061854 22 6 0 0.818538 5.818621 10.917113 23 6 0 2.013402 5.306740 10.403146 24 6 0 2.264184 5.366722 9.030194 25 6 0 1.324695 5.928482 8.182358 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168263 9.311382 1.951948 28 6 0 1.265872 9.754711 0.644589 29 6 0 0.293971 10.539147 0.050135 30 6 0 -0.818771 10.888928 0.804411 31 6 0 -0.913279 10.444053 2.109433 32 1 0 4.001360 11.812125 6.152073 33 1 0 0.892559 12.581584 3.498832 34 1 0 0.947418 8.008162 5.317035 35 1 0 -2.208148 8.960389 4.131996 36 1 0 -2.740260 7.012029 8.932420 37 1 0 -1.024434 6.795907 10.475534 38 1 0 0.629907 5.780532 11.983618 39 1 0 3.191976 4.971178 8.633524 40 1 0 1.514375 5.970757 7.117105 41 1 0 1.950707 8.702601 2.383685 42 1 0 0.410676 10.865269 -0.976101 43 1 0 -1.614033 11.500560 0.395469 44 1 0 -0.927005 11.085906 4.822153 45 1 0 -0.255378 10.104995 6.135539 46 1 0 -0.463309 6.500790 3.615266 47 1 0 -2.237185 6.493031 3.627213 48 1 0 -1.365114 7.414025 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898964 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654689 4.233166 4.794041 0.000000 5 N 5.467633 3.896755 5.601853 2.835729 0.000000 6 N 5.938883 5.197432 6.234826 3.090076 1.352097 7 N 7.652123 5.369782 5.653379 4.471235 2.188382 8 N 2.551974 5.244739 7.429537 2.781646 4.360043 9 N 9.344390 12.670970 13.203878 9.034399 10.132097 10 C 7.221274 5.873630 6.212342 4.052941 2.082753 11 C 6.630897 4.062572 5.230102 3.784509 1.345254 12 C 4.112707 3.000596 5.820744 2.422003 1.446810 13 C 4.043126 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701205 3.808739 5.598848 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265457 17 C 1.719293 6.319313 9.539101 5.000842 5.934663 18 C 2.540948 6.332373 8.803700 4.101889 5.336254 19 C 8.190418 11.559222 12.303982 8.004879 9.138200 20 C 3.986012 7.618060 9.511221 4.779018 6.035019 21 C 4.702221 8.696638 10.859592 6.094983 7.019355 22 C 6.074580 9.922111 11.662215 6.981067 7.923132 23 C 6.760691 10.195626 11.255410 6.787132 7.968937 24 C 6.291605 9.297346 9.960396 5.634859 7.115121 25 C 4.977274 7.980043 9.017044 4.499834 6.099115 26 C 5.267763 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648570 3.661850 28 C 7.587513 4.072764 1.343772 4.031680 4.679125 29 C 7.827362 3.614604 2.347897 4.942246 5.156245 30 C 6.911631 2.344343 3.604156 4.792339 4.722829 31 C 5.598144 1.358265 4.058460 3.679462 3.693619 32 H 7.999928 6.947750 6.874802 4.781481 3.124604 33 H 6.828857 3.470862 4.994514 4.266592 2.134850 34 H 4.147474 4.777411 5.742316 0.975443 3.190613 35 H 2.841470 2.273222 6.216141 3.353443 4.124632 36 H 2.455449 7.230831 10.617406 6.063921 6.862327 37 H 4.426260 8.698326 11.378435 6.592587 7.268480 38 H 6.772890 10.779830 12.707247 8.000678 8.768681 39 H 7.115420 9.743081 9.808368 5.821854 7.442587 40 H 4.917051 7.367754 8.013063 3.652599 5.606170 41 H 6.571877 4.508087 2.586707 2.253557 3.769447 42 H 8.859225 4.504276 2.586739 5.984659 6.123931 43 H 7.343912 2.553640 4.504882 5.758809 5.451801 44 H 4.190464 2.293796 6.123857 3.357491 2.075344 45 H 3.522574 3.816734 6.768170 2.733658 2.039459 46 H 4.201010 4.644615 5.473597 2.608429 5.165201 47 H 3.440725 4.394343 6.573735 3.932240 5.958819 48 H 4.593732 3.480181 4.883794 3.354574 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403518 0.000000 9 N 9.126076 11.192787 7.630127 0.000000 10 C 1.317273 1.358438 5.700462 9.874527 0.000000 11 C 2.201627 1.317294 5.650807 11.289950 2.085760 12 C 2.433804 3.601489 3.366881 10.030870 3.471661 13 C 3.305595 4.410701 2.974064 10.015598 4.294549 14 C 4.606060 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928358 3.180145 10.371197 6.777474 16 C 4.699853 6.424957 1.299645 8.886713 5.969723 17 C 6.021823 8.041717 2.302619 7.750644 7.334606 18 C 5.220219 7.349242 1.381459 6.858761 6.519136 19 C 8.197024 10.324687 6.490040 1.156965 9.031850 20 C 5.593687 7.829772 2.467053 5.385128 6.804557 21 C 6.492885 8.744554 3.729574 4.826004 7.658776 22 C 7.211384 9.455620 4.874434 3.504826 8.265065 23 C 7.140177 9.337870 5.087539 2.591577 8.097763 24 C 6.328473 8.482475 4.253389 3.507619 7.288632 25 C 5.503254 7.689457 2.874846 4.829183 6.601164 26 C 4.050941 4.386443 4.434772 11.359029 4.682194 27 C 4.430513 4.484120 5.200336 11.544818 4.808410 28 C 5.519354 5.071418 6.546354 12.862774 5.666715 29 C 6.209815 5.545573 7.213225 13.940847 6.346469 30 C 5.946009 5.462881 6.687085 13.797205 6.251078 31 C 4.933667 4.903657 5.360353 12.570283 5.468110 32 H 2.097514 2.150111 6.315026 9.560572 1.080776 33 H 3.230457 2.143937 6.154086 12.242297 3.145044 34 H 3.194364 4.962593 1.955001 8.166178 4.319772 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893184 8.935743 3.344482 7.700193 8.190586 37 H 6.857765 9.067900 4.065314 5.629715 8.050564 38 H 8.037310 10.262338 5.831529 3.484042 9.058577 39 H 6.592026 8.627461 4.893830 3.489340 7.429376 40 H 5.102281 7.179890 2.528548 5.643156 6.177564 41 H 4.216868 4.530039 4.953498 10.749831 4.598669 42 H 7.157485 6.272611 8.286141 14.944526 7.173643 43 H 6.738403 6.140208 7.440223 14.700196 7.020500 44 H 3.260411 3.963806 4.084839 10.963424 4.120342 45 H 2.509948 4.179080 2.754979 9.207427 3.738195 46 H 5.625043 6.938762 3.005922 9.654458 6.645538 47 H 6.629965 7.919568 3.470353 10.540737 7.734836 48 H 6.094971 6.952549 4.187798 11.337914 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975870 2.527187 1.506703 2.481805 17 C 7.230658 4.805993 4.827226 3.916559 4.667321 18 C 6.670957 4.391131 4.280516 3.673817 4.351481 19 C 10.335383 8.959418 8.936865 8.923733 9.274870 20 C 7.370404 5.364968 5.292842 4.938516 5.488139 21 C 8.349510 6.398493 6.529743 6.144854 6.774796 22 C 9.219708 7.474788 7.595515 7.342141 7.890754 23 C 9.218271 7.666790 7.632429 7.541539 7.939974 24 C 8.339361 6.828920 6.607424 6.601069 6.881222 25 C 7.372635 5.635460 5.354671 5.241006 5.571222 26 C 3.312733 2.514788 1.525449 2.537098 3.000097 27 C 3.714731 3.580270 2.535294 3.621697 3.665548 28 C 4.381194 4.715811 3.805695 4.765109 4.657545 29 C 4.703032 5.072918 4.347160 5.118548 5.098358 30 C 4.386479 4.384754 3.844005 4.417000 4.641249 31 C 3.696645 3.103812 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221271 6.625653 7.626161 33 H 1.080463 2.866002 3.582474 4.881409 5.917502 34 H 4.338357 2.647768 1.931233 2.503914 3.102230 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154704 5.766958 5.886563 4.952449 5.664192 37 H 8.592832 6.547689 6.816045 6.306843 7.048670 38 H 10.053746 8.333340 8.554989 8.272091 8.869211 39 H 8.586408 7.286723 6.950439 7.077779 7.223700 40 H 6.827703 5.151593 4.641306 4.617609 4.798627 41 H 3.987652 3.823204 2.730369 3.865653 3.818626 42 H 5.533644 6.119653 5.429922 6.168928 6.062172 43 H 5.039560 5.061269 4.689257 5.087834 5.352315 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054652 4.216479 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453573 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254686 5.767871 10.308138 6.777410 27 C 4.880027 7.248858 6.573117 10.557997 7.394239 28 C 6.129725 8.535385 7.921592 11.895705 8.771851 29 C 6.575767 8.987853 8.559758 12.934513 9.560391 30 C 5.868088 8.212970 7.964354 12.740875 9.099209 31 C 4.528524 6.854989 6.612105 11.494069 7.768917 32 H 6.749542 7.925227 7.022348 8.811706 7.094464 33 H 5.745171 7.656531 7.228624 11.258699 8.076336 34 H 2.469005 4.220073 3.205839 7.110682 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821465 2.743588 2.723887 4.582665 2.157448 38 H 6.860637 5.068829 4.645556 2.670836 3.401869 39 H 6.182477 5.870403 4.631771 2.672967 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805955 6.940204 42 H 7.639349 10.053362 9.635627 13.953605 10.630648 43 H 6.506935 8.764950 8.657314 13.625830 9.867033 44 H 3.398051 5.168768 5.020369 9.876419 6.134002 45 H 2.560497 3.945748 3.543678 8.122158 4.482043 46 H 2.769921 4.798408 4.201917 8.595178 5.103459 47 H 2.685977 4.466583 4.389348 9.435858 5.581478 48 H 3.436686 5.699920 5.408047 10.257093 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040895 9.082714 9.042489 7.942153 6.732840 27 C 8.717577 9.627869 9.390110 8.176977 7.091297 28 C 10.097751 11.009889 10.750474 9.516798 8.453488 29 C 10.848411 11.859584 11.726865 10.548799 9.404981 30 C 10.320809 11.430465 11.459395 10.376072 9.145194 31 C 8.966018 10.097972 10.185436 9.152731 7.891725 32 H 7.855113 8.292047 8.021448 7.269427 6.775238 33 H 9.084470 10.038628 10.092036 9.194104 8.147756 34 H 5.126707 6.014281 5.856836 4.743272 3.560546 35 H 6.797675 8.066557 8.396306 7.543775 6.170808 36 H 2.929199 4.245971 5.260071 5.268876 4.273234 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078466 8.709050 7.443281 6.458501 42 H 11.925466 12.926080 12.765314 11.566998 10.444361 43 H 11.040938 12.202738 12.315652 11.279318 10.015978 44 H 7.088908 8.242557 8.555246 7.784623 6.554400 45 H 5.413234 6.510741 6.810513 6.097414 4.912165 46 H 6.457249 7.444828 7.323603 6.168207 4.937897 47 H 6.777361 7.933153 8.086287 7.122016 5.809910 48 H 7.837636 8.941629 8.944122 7.835746 6.553169 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484461 7.252506 7.258337 33 H 3.142404 3.628096 4.034511 4.052576 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308593 8.324096 9.605184 10.027069 9.207986 37 H 8.336806 9.153526 10.518911 11.155221 10.503605 38 H 10.057920 10.648527 12.032129 12.851664 12.376148 39 H 8.168904 8.220477 9.508689 10.633686 10.601928 40 H 5.918596 6.161040 7.501569 8.503037 8.335591 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319335 3.650765 4.733180 5.439849 5.223315 47 H 4.010577 4.727229 5.639682 5.964335 5.413318 48 H 2.673700 3.195873 3.932205 4.244274 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949140 4.921896 0.000000 35 H 2.822889 7.125384 4.809193 3.502663 0.000000 36 H 7.853012 8.730446 8.587270 5.259493 5.208006 37 H 9.127593 8.313444 9.264085 5.654014 6.806367 38 H 11.028571 9.041776 10.877265 7.036084 8.933869 39 H 9.453531 7.321971 9.464178 5.025974 8.083249 40 H 7.140074 6.421679 7.561851 2.777177 5.630804 41 H 3.363077 5.298591 4.172499 3.177007 4.518752 42 H 3.383904 8.037439 4.816947 6.932151 6.048096 43 H 2.131886 8.047869 4.133096 6.555889 4.557091 44 H 2.787653 5.156051 2.701675 3.637427 2.575940 45 H 4.093570 4.586326 3.795191 2.552132 3.022849 46 H 4.244918 7.387757 6.231212 2.675508 3.059592 47 H 4.434744 8.578294 6.847062 3.910603 2.518631 48 H 3.076743 7.890723 5.746377 3.774047 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280593 4.949823 4.294460 0.000000 40 H 4.741470 4.290159 4.949890 2.472455 0.000000 41 H 8.230986 8.829776 10.121349 7.384088 5.482574 42 H 11.088492 12.237613 13.923251 11.611238 9.522310 43 H 9.710553 11.139528 13.116371 11.558378 9.249111 44 H 6.064542 7.097485 9.047516 8.299546 6.114891 45 H 4.854238 5.511539 7.326987 6.669353 4.602980 46 H 5.806721 6.889501 8.470137 6.394040 4.056482 47 H 5.354220 6.961465 8.863260 7.540225 5.150371 48 H 6.693296 8.112038 9.929967 8.103273 5.716623 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498830 0.000000 45 H 4.572737 7.183110 6.061513 1.771511 0.000000 46 H 3.491738 6.394778 6.057141 4.763914 4.402875 47 H 4.895610 6.878818 5.992314 4.923307 4.823436 48 H 3.557416 5.140411 4.555972 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984260314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 -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 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000466 -0.000000506 2 9 0.000000134 0.000000026 -0.000000065 3 9 0.000000651 0.000000848 0.000000361 4 8 0.000000163 0.000000221 0.000000103 5 7 -0.000000295 0.000000213 0.000000343 6 7 -0.000000192 0.000000040 0.000000615 7 7 -0.000000422 0.000000322 0.000000802 8 7 0.000000032 -0.000000245 -0.000000298 9 7 -0.000000300 -0.000000448 0.000000065 10 6 -0.000000400 0.000000327 0.000000702 11 6 -0.000000133 0.000000337 0.000000490 12 6 -0.000000237 -0.000000089 0.000000122 13 6 0.000000092 0.000000115 0.000000008 14 6 0.000000169 -0.000000061 -0.000000211 15 6 0.000000417 0.000000045 -0.000000390 16 6 -0.000000138 -0.000000191 -0.000000430 17 6 -0.000000169 -0.000000537 -0.000000513 18 6 -0.000000226 -0.000000449 -0.000000120 19 6 -0.000000703 -0.000000159 -0.000000393 20 6 -0.000000171 -0.000000381 -0.000000302 21 6 -0.000000343 -0.000000569 -0.000000268 22 6 -0.000000231 -0.000000624 -0.000000287 23 6 -0.000000228 -0.000000429 -0.000000089 24 6 -0.000000180 -0.000000243 0.000000087 25 6 -0.000000035 -0.000000252 -0.000000107 26 6 0.000000242 0.000000280 0.000000083 27 6 0.000000381 0.000000490 0.000000208 28 6 0.000000504 0.000000646 0.000000270 29 6 0.000000502 0.000000616 0.000000207 30 6 0.000000352 0.000000402 0.000000122 31 6 0.000000193 0.000000257 0.000000088 32 1 -0.000000463 0.000000314 0.000000863 33 1 -0.000000166 0.000000267 0.000000569 34 1 0.000000075 0.000000075 0.000000015 35 1 0.000000141 -0.000000136 -0.000000282 36 1 -0.000000279 -0.000000709 -0.000000576 37 1 -0.000000475 -0.000000670 -0.000000372 38 1 -0.000000561 -0.000000665 -0.000000311 39 1 -0.000000098 -0.000000067 -0.000000031 40 1 0.000000042 -0.000000088 -0.000000158 41 1 0.000000392 0.000000528 0.000000233 42 1 0.000000599 0.000000741 0.000000274 43 1 0.000000346 0.000000359 0.000000078 44 1 -0.000000192 -0.000000061 0.000000138 45 1 -0.000000243 -0.000000145 0.000000121 46 1 0.000000464 0.000000120 -0.000000337 47 1 0.000000466 -0.000000069 -0.000000573 48 1 0.000000527 0.000000162 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000070 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 25 DE= -5.59D-11 DEPred=-4.94D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00293 0.00318 0.00616 0.00782 Eigenvalues --- 0.01005 0.01126 0.01341 0.01515 0.01648 Eigenvalues --- 0.01816 0.01903 0.02007 0.02113 0.02125 Eigenvalues --- 0.02176 0.02187 0.02214 0.02220 0.02231 Eigenvalues --- 0.02231 0.02238 0.02247 0.02256 0.02264 Eigenvalues --- 0.02276 0.02293 0.02297 0.02305 0.02327 Eigenvalues --- 0.02398 0.02508 0.02540 0.03195 0.03498 Eigenvalues --- 0.04294 0.04775 0.04981 0.05123 0.05420 Eigenvalues --- 0.05536 0.05620 0.05967 0.06587 0.06731 Eigenvalues --- 0.07211 0.08298 0.08942 0.09501 0.12661 Eigenvalues --- 0.15421 0.15639 0.15877 0.15936 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16015 0.16057 0.16310 0.17056 0.17446 Eigenvalues --- 0.19087 0.19404 0.20779 0.22023 0.22080 Eigenvalues --- 0.22445 0.22951 0.23342 0.23491 0.23677 Eigenvalues --- 0.24061 0.24529 0.24858 0.24932 0.24994 Eigenvalues --- 0.25012 0.25245 0.25423 0.25855 0.26481 Eigenvalues --- 0.27797 0.28873 0.29535 0.30240 0.30873 Eigenvalues --- 0.32616 0.33672 0.34161 0.34539 0.34646 Eigenvalues --- 0.34727 0.34847 0.34966 0.35049 0.35469 Eigenvalues --- 0.35532 0.35562 0.35570 0.35589 0.35662 Eigenvalues --- 0.35821 0.35900 0.36065 0.36206 0.36988 Eigenvalues --- 0.39046 0.39507 0.40252 0.42318 0.42806 Eigenvalues --- 0.43384 0.43949 0.45666 0.46094 0.46820 Eigenvalues --- 0.47056 0.47179 0.47262 0.47708 0.48090 Eigenvalues --- 0.48444 0.48834 0.49903 0.51693 0.52291 Eigenvalues --- 0.53082 0.53927 0.55524 0.58739 0.60392 Eigenvalues --- 0.65677 0.67631 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.02105482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77483416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 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 0.000034 0.000004 NO Predicted change in Energy=-2.659104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973610 7.928356 6.666337 2 9 0 -2.012134 10.806830 2.820614 3 9 0 2.347965 9.408392 -0.072959 4 8 0 1.087476 8.426240 4.446930 5 7 0 1.127568 11.186107 5.097250 6 7 0 2.117609 10.906810 5.974733 7 7 0 2.737353 12.579455 4.591100 8 7 0 -0.487005 7.382587 6.488835 9 7 0 3.761034 4.252674 12.000334 10 6 0 3.055556 11.765521 5.631106 11 6 0 1.519738 12.182412 4.282826 12 6 0 -0.105055 10.428597 5.106125 13 6 0 -0.056464 9.192653 4.168623 14 6 0 -1.346559 8.331793 4.367052 15 6 0 -1.353482 7.107200 3.441439 16 6 0 -1.470707 7.876726 5.798014 17 6 0 -2.190329 7.236083 8.031327 18 6 0 -0.870730 7.019012 7.765157 19 6 0 2.981778 4.723923 11.286715 20 6 0 0.123786 6.437843 8.684454 21 6 0 -0.112188 6.381236 10.061860 22 6 0 0.818556 5.818646 10.917117 23 6 0 2.013393 5.306712 10.403142 24 6 0 2.264155 5.366654 9.030185 25 6 0 1.324671 5.928426 8.182351 26 6 0 0.058029 9.654067 2.719147 27 6 0 1.168274 9.311390 1.951952 28 6 0 1.265884 9.754720 0.644593 29 6 0 0.293979 10.539147 0.050136 30 6 0 -0.818769 10.888919 0.804408 31 6 0 -0.913277 10.444043 2.109430 32 1 0 4.001336 11.812179 6.152065 33 1 0 0.892518 12.581601 3.498834 34 1 0 0.947425 8.008163 5.317037 35 1 0 -2.208141 8.960373 4.131986 36 1 0 -2.740244 7.012087 8.932440 37 1 0 -1.024389 6.795986 10.475545 38 1 0 0.629942 5.780589 11.983626 39 1 0 3.191927 4.971068 8.633509 40 1 0 1.514334 5.970671 7.117094 41 1 0 1.950722 8.702614 2.383691 42 1 0 0.410684 10.865270 -0.976100 43 1 0 -1.614034 11.500545 0.395463 44 1 0 -0.927020 11.085895 4.822150 45 1 0 -0.255380 10.104994 6.135538 46 1 0 -0.463285 6.500781 3.615278 47 1 0 -2.237161 6.493013 3.627214 48 1 0 -1.365087 7.414006 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898941 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654683 4.233165 4.794043 0.000000 5 N 5.467598 3.896748 5.601848 2.835734 0.000000 6 N 5.938856 5.197426 6.234813 3.090078 1.352097 7 N 7.652086 5.369771 5.653381 4.471250 2.188382 8 N 2.551974 5.244740 7.429541 2.781651 4.360060 9 N 9.344389 12.670978 13.203886 9.034406 10.132138 10 C 7.221244 5.873621 6.212334 4.052951 2.082753 11 C 6.630859 4.062561 5.230106 3.784522 1.345254 12 C 4.112672 3.000595 5.820742 2.422003 1.446810 13 C 4.043112 2.871818 4.880455 1.404792 2.497626 14 C 2.845482 2.993371 5.875565 2.437176 3.847285 15 C 3.701226 3.808741 5.598856 2.951128 5.053198 16 C 1.736480 4.212311 7.169141 2.944774 4.265455 17 C 1.719293 6.319297 9.539103 5.000838 5.934638 18 C 2.540948 6.332367 8.803703 4.101889 5.336254 19 C 8.190417 11.559229 12.303989 8.004886 9.138238 20 C 3.986012 7.618059 9.511226 4.779021 6.035033 21 C 4.702222 8.696627 10.859585 6.094972 7.019340 22 C 6.074581 9.922104 11.662209 6.981059 7.923129 23 C 6.760690 10.195631 11.255416 6.787138 7.968969 24 C 6.291603 9.297361 9.960416 5.634880 7.115184 25 C 4.977272 7.980057 9.017064 4.499857 6.099173 26 C 5.267752 2.371651 3.619395 2.356385 3.024307 27 C 6.425995 3.620209 2.345494 2.648572 3.661847 28 C 7.587510 4.072764 1.343772 4.031681 4.679119 29 C 7.827354 3.614604 2.347897 4.942247 5.156237 30 C 6.911619 2.344343 3.604156 4.792340 4.722821 31 C 5.598129 1.358265 4.058460 3.679463 3.693613 32 H 7.999901 6.947742 6.874791 4.781490 3.124603 33 H 6.828814 3.470849 4.994526 4.266605 2.134850 34 H 4.147468 4.777411 5.742317 0.975443 3.190625 35 H 2.841467 2.273218 6.216139 3.353442 4.124631 36 H 2.455450 7.230811 10.617408 6.063915 6.862295 37 H 4.426262 8.698303 11.378417 6.592565 7.268435 38 H 6.772891 10.779817 12.707234 8.000663 8.768662 39 H 7.115417 9.743106 9.808399 5.821888 7.442676 40 H 4.917047 7.367778 8.013097 3.652644 5.606259 41 H 6.571877 4.508087 2.586707 2.253559 3.769445 42 H 8.859218 4.504276 2.586739 5.984661 6.123923 43 H 7.343897 2.553641 4.504882 5.758809 5.451793 44 H 4.190418 2.293795 6.123858 3.357491 2.075344 45 H 3.522538 3.816736 6.768167 2.733656 2.039459 46 H 4.201031 4.644619 5.473611 2.608428 5.165204 47 H 3.440760 4.394344 6.573743 3.932240 5.958820 48 H 4.593751 3.480188 4.883799 3.354569 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412308 6.403540 0.000000 9 N 9.126130 11.192853 7.630126 0.000000 10 C 1.317273 1.358438 5.700487 9.874596 0.000000 11 C 2.201627 1.317294 5.650824 11.290000 2.085760 12 C 2.433804 3.601489 3.366890 10.030892 3.471661 13 C 3.305595 4.410706 2.974069 10.015607 4.294551 14 C 4.606063 5.896709 2.478263 10.049563 5.724241 15 C 5.736122 6.928365 3.180133 10.371176 6.777479 16 C 4.699857 6.424957 1.299645 8.886712 5.969727 17 C 6.021805 8.041693 2.302619 7.750643 7.334587 18 C 5.220227 7.349247 1.381459 6.858760 6.519145 19 C 8.197074 10.324746 6.490039 1.156965 9.031914 20 C 5.593710 7.829795 2.467053 5.385127 6.804584 21 C 6.492875 8.744542 3.729571 4.826003 7.658767 22 C 7.211388 9.455623 4.874431 3.504826 8.265071 23 C 7.140222 9.337920 5.087538 2.591577 8.097818 24 C 6.328553 8.482564 4.253390 3.507618 7.288728 25 C 5.503329 7.689535 2.874848 4.829183 6.601249 26 C 4.050935 4.386443 4.434775 11.359038 4.682190 27 C 4.430505 4.484124 5.200340 11.544826 4.808406 28 C 5.519343 5.071417 6.546358 12.862782 5.666706 29 C 6.209803 5.545565 7.213228 13.940856 6.346457 30 C 5.945998 5.462871 6.687088 13.797214 6.251067 31 C 4.933659 4.903649 5.360355 12.570291 5.468102 32 H 2.097515 2.150111 6.315054 9.560654 1.080776 33 H 3.230457 2.143937 6.154099 12.242341 3.145044 34 H 3.194378 4.962614 1.955006 8.166184 4.319791 35 H 5.088855 6.145442 3.317598 10.940950 6.150018 36 H 6.893158 8.935708 3.344482 7.700191 8.190557 37 H 6.857721 9.067851 4.065309 5.629715 8.050517 38 H 8.037294 10.262320 5.831526 3.484041 9.058561 39 H 6.592138 8.627588 4.893832 3.489339 7.429510 40 H 5.102392 7.180004 2.528552 5.643156 6.177687 41 H 4.216860 4.530049 4.953503 10.749839 4.598669 42 H 7.157472 6.272602 8.286144 14.944535 7.173630 43 H 6.738392 6.140194 7.440225 14.700205 7.020487 44 H 3.260411 3.963803 4.084843 10.963443 4.120340 45 H 2.509949 4.179079 2.754990 9.207447 3.738195 46 H 5.625045 6.938775 3.005906 9.654430 6.645547 47 H 6.629967 7.919573 3.470340 10.540712 7.734841 48 H 6.094969 6.952553 4.187787 11.337892 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801044 2.546400 1.563586 0.000000 15 C 5.892462 3.919367 2.561283 1.535069 0.000000 16 C 5.456875 2.975863 2.527185 1.506703 2.481806 17 C 7.230631 4.805967 4.827217 3.916560 4.667333 18 C 6.670957 4.391125 4.280514 3.673816 4.351479 19 C 10.335428 8.959438 8.936873 8.923731 9.274851 20 C 7.370420 5.364972 5.292844 4.938515 5.488130 21 C 8.349495 6.398475 6.529733 6.144851 6.774793 22 C 9.219707 7.474779 7.595508 7.342138 7.890747 23 C 9.218309 7.666806 7.632435 7.541537 7.939957 24 C 8.339432 6.828958 6.607444 6.601069 6.881198 25 C 7.372699 5.635496 5.354692 5.241007 5.571200 26 C 3.312735 2.514788 1.525448 2.537098 3.000101 27 C 3.714737 3.580269 2.535294 3.621699 3.665553 28 C 4.381195 4.715809 3.805695 4.765111 4.657552 29 C 4.703027 5.072916 4.347159 5.118549 5.098365 30 C 4.386471 4.384753 3.844005 4.417000 4.641255 31 C 3.696639 3.103811 2.557417 3.121889 3.619745 32 H 3.128811 4.457660 5.221274 6.625658 7.626166 33 H 1.080463 2.866001 3.582478 4.881407 5.917506 34 H 4.338374 2.647772 1.931234 2.503911 3.102222 35 H 4.929642 2.743647 2.164489 1.092104 2.154425 36 H 8.154668 5.766927 5.886552 4.952449 5.664208 37 H 8.592784 6.547649 6.816022 6.306837 7.048674 38 H 10.053726 8.333319 8.554975 8.272086 8.869207 39 H 8.586510 7.286779 6.950470 7.077781 7.223669 40 H 6.827799 5.151652 4.641342 4.617612 4.798595 41 H 3.987662 3.823203 2.730369 3.865655 3.818631 42 H 5.533639 6.119652 5.429922 6.168929 6.062180 43 H 5.039549 5.061267 4.689256 5.087833 5.352321 44 H 2.734930 1.090096 2.183879 2.822801 4.232996 45 H 3.301401 1.089498 2.177312 2.731750 4.177412 46 H 6.054662 4.216479 2.778106 2.167473 1.091061 47 H 6.849334 4.714008 3.512352 2.172934 1.092074 48 H 5.884437 4.246135 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028613 2.501398 3.717470 1.398619 22 C 5.973410 4.403442 3.772190 2.452458 2.418862 23 C 6.320690 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762723 2.453572 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869806 6.254679 5.767870 10.308145 6.777412 27 C 4.880029 7.248856 6.573119 10.558004 7.394242 28 C 6.129726 8.535384 7.921594 11.895712 8.771854 29 C 6.575767 8.987849 8.559758 12.934520 9.560393 30 C 5.868086 8.212962 7.964352 12.740883 9.099210 31 C 4.528521 6.854978 6.612102 11.494076 7.768918 32 H 6.749548 7.925212 7.022361 8.811782 7.094496 33 H 5.745164 7.656500 7.228621 11.258739 8.076346 34 H 2.469004 4.220069 3.205839 7.110688 3.805757 35 H 2.119847 4.263608 4.330991 9.801679 5.703158 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821462 2.743593 2.723886 4.582665 2.157448 38 H 6.860635 5.068832 4.645556 2.670835 3.401869 39 H 6.182478 5.870400 4.631770 2.672966 3.401104 40 H 3.779351 4.020152 2.684686 4.592767 2.146740 41 H 4.903659 7.155054 6.305179 9.805962 6.940209 42 H 7.639349 10.053358 9.635627 13.953613 10.630651 43 H 6.506932 8.764939 8.657310 13.625838 9.867033 44 H 3.398039 5.168734 5.020358 9.876436 6.134001 45 H 2.560492 3.945718 3.543671 8.122176 4.482047 46 H 2.769921 4.798420 4.201912 8.595152 5.103446 47 H 2.685979 4.466604 4.389348 9.435834 5.581468 48 H 3.436686 5.699931 5.408045 10.257073 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040885 9.082707 9.042495 7.942172 6.732859 27 C 8.717568 9.627863 9.390116 8.176997 7.091317 28 C 10.097742 11.009883 10.750480 9.516818 8.453507 29 C 10.848402 11.859578 11.726871 10.548818 9.404999 30 C 10.320798 11.430458 11.459401 10.376090 9.145210 31 C 8.966007 10.097965 10.185442 9.152748 7.891741 32 H 7.855108 8.292059 8.021513 7.269536 6.775333 33 H 9.084452 10.038623 10.092068 9.194166 8.147811 34 H 5.126697 6.014274 5.856841 4.743292 3.560569 35 H 6.797674 8.066557 8.396308 7.543779 6.170812 36 H 2.929204 4.245974 5.260069 5.268872 4.273229 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282432 9.078460 8.709057 7.443302 6.458523 42 H 11.925457 12.926074 12.765320 11.567016 10.444378 43 H 11.040928 12.202732 12.315658 11.279334 10.015993 44 H 7.088887 8.242546 8.555259 7.784656 6.554430 45 H 5.413214 6.510731 6.810528 6.097451 4.912202 46 H 6.457242 7.444815 7.323580 6.168175 4.937868 47 H 6.777365 7.933149 8.086267 7.121982 5.809878 48 H 7.837632 8.941620 8.944105 7.835723 6.553148 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656151 5.649880 6.484450 7.252493 7.258324 33 H 3.142409 3.628108 4.034520 4.052577 3.612977 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759139 4.034345 4.986155 5.041292 4.089305 36 H 7.308584 8.324093 9.605181 10.027063 9.207975 37 H 8.336784 9.153506 10.518892 11.155201 10.503584 38 H 10.057907 10.648514 12.032116 12.851651 12.376135 39 H 8.168934 8.220509 9.508720 10.633715 10.601956 40 H 5.918629 6.161076 7.501602 8.503067 8.335619 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902330 4.955995 4.024024 45 H 3.460243 4.489876 5.708539 6.125553 5.417830 46 H 3.319343 3.650776 4.733193 5.439861 5.223324 47 H 4.010579 4.727234 5.639688 5.964341 5.413322 48 H 2.673703 3.195876 3.932211 4.244281 3.860196 31 32 33 34 35 31 C 0.000000 32 H 6.509080 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436718 4.949160 4.921911 0.000000 35 H 2.822885 7.125386 4.809185 3.502663 0.000000 36 H 7.852999 8.730422 8.587230 5.259488 5.208005 37 H 9.127571 8.313398 9.264037 5.653993 6.806363 38 H 11.028557 9.041763 10.877243 7.036071 8.933868 39 H 9.453558 7.322125 9.464269 5.026005 8.083254 40 H 7.140102 6.421813 7.561935 2.777223 5.630809 41 H 3.363077 5.298590 4.172514 3.177009 4.518751 42 H 3.383904 8.037422 4.816948 6.932151 6.048092 43 H 2.131886 8.047855 4.133085 6.555890 4.557086 44 H 2.787654 5.156050 2.701670 3.637429 2.575935 45 H 4.093571 4.586326 3.795189 2.552134 3.022855 46 H 4.244925 7.387766 6.231223 2.675498 3.059592 47 H 4.434746 8.578301 6.847063 3.910597 2.518630 48 H 3.076750 7.890724 5.746382 3.774038 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317763 0.000000 38 H 4.710039 2.458079 0.000000 39 H 6.280587 4.949823 4.294459 0.000000 40 H 4.741462 4.290158 4.949890 2.472456 0.000000 41 H 8.230987 8.829758 10.121336 7.384122 5.482614 42 H 11.088487 12.237593 13.923238 11.611267 9.522339 43 H 9.710539 11.139506 13.116357 11.558405 9.249136 44 H 6.064501 7.097441 9.047493 8.299596 6.114940 45 H 4.854203 5.511495 7.326965 6.669407 4.603040 46 H 5.806736 6.889503 8.470128 6.394000 4.056441 47 H 5.354246 6.961483 8.863264 7.540179 5.150323 48 H 6.693310 8.112041 9.929962 8.103243 5.716594 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498831 0.000000 45 H 4.572735 7.183109 6.061514 1.771511 0.000000 46 H 3.491748 6.394791 6.057150 4.763913 4.402873 47 H 4.895615 6.878824 5.992318 4.923302 4.823437 48 H 3.557416 5.140420 4.555981 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307480 0.0724181 0.0654058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981758550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 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 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3046 2539. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000353 -0.000000486 -0.000000475 2 9 0.000000037 0.000000097 -0.000000094 3 9 0.000000688 0.000000799 0.000000338 4 8 0.000000255 0.000000231 0.000000137 5 7 -0.000000197 0.000000158 0.000000527 6 7 -0.000000537 0.000000226 0.000000448 7 7 0.000000013 0.000000402 0.000000773 8 7 -0.000000011 -0.000000097 -0.000000355 9 7 -0.000000381 -0.000000380 0.000000001 10 6 -0.000000297 0.000000321 0.000000683 11 6 -0.000000551 -0.000000025 0.000000628 12 6 0.000000032 0.000000219 0.000000126 13 6 -0.000000100 0.000000028 0.000000132 14 6 0.000000043 -0.000000029 -0.000000357 15 6 0.000000355 0.000000052 -0.000000398 16 6 0.000000320 -0.000000251 -0.000000040 17 6 -0.000000249 -0.000000672 -0.000000513 18 6 -0.000000113 -0.000000255 -0.000000507 19 6 -0.000000411 -0.000000327 -0.000000175 20 6 -0.000000291 -0.000000400 -0.000000248 21 6 -0.000000424 -0.000000554 -0.000000101 22 6 -0.000000555 -0.000000616 -0.000000180 23 6 -0.000000234 -0.000000426 -0.000000064 24 6 -0.000000017 -0.000000161 -0.000000137 25 6 0.000000039 -0.000000256 -0.000000325 26 6 0.000000320 0.000000215 0.000000089 27 6 0.000000343 0.000000467 0.000000241 28 6 0.000000433 0.000000724 0.000000265 29 6 0.000000484 0.000000555 0.000000248 30 6 0.000000355 0.000000425 0.000000145 31 6 0.000000280 0.000000246 -0.000000076 32 1 -0.000000428 0.000000293 0.000000857 33 1 -0.000000153 0.000000360 0.000000528 34 1 0.000000088 0.000000059 -0.000000069 35 1 0.000000123 -0.000000208 -0.000000237 36 1 -0.000000316 -0.000000765 -0.000000572 37 1 -0.000000488 -0.000000783 -0.000000403 38 1 -0.000000620 -0.000000749 -0.000000281 39 1 0.000000010 0.000000017 -0.000000051 40 1 0.000000090 0.000000012 -0.000000099 41 1 0.000000392 0.000000495 0.000000247 42 1 0.000000597 0.000000739 0.000000281 43 1 0.000000352 0.000000373 0.000000099 44 1 -0.000000188 -0.000000128 0.000000226 45 1 -0.000000274 -0.000000180 0.000000008 46 1 0.000000501 0.000000106 -0.000000318 47 1 0.000000516 -0.000000029 -0.000000577 48 1 0.000000524 0.000000160 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000124 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 26 DE= 1.00D-10 DEPred=-2.66D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00272 0.00314 0.00383 0.00786 Eigenvalues --- 0.00993 0.01126 0.01420 0.01565 0.01658 Eigenvalues --- 0.01817 0.01900 0.01997 0.02115 0.02126 Eigenvalues --- 0.02176 0.02187 0.02215 0.02221 0.02230 Eigenvalues --- 0.02232 0.02238 0.02248 0.02263 0.02275 Eigenvalues --- 0.02285 0.02289 0.02297 0.02303 0.02328 Eigenvalues --- 0.02398 0.02508 0.02541 0.03196 0.03499 Eigenvalues --- 0.04378 0.04763 0.05099 0.05152 0.05433 Eigenvalues --- 0.05588 0.05629 0.05967 0.06612 0.06847 Eigenvalues --- 0.07392 0.08294 0.08952 0.09545 0.12691 Eigenvalues --- 0.15499 0.15720 0.15879 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16021 0.16060 0.16383 0.17216 0.17515 Eigenvalues --- 0.19161 0.19447 0.20943 0.22028 0.22306 Eigenvalues --- 0.22720 0.22963 0.23394 0.23517 0.23747 Eigenvalues --- 0.24110 0.24558 0.24906 0.24968 0.24995 Eigenvalues --- 0.25099 0.25435 0.25477 0.25865 0.26637 Eigenvalues --- 0.28009 0.28959 0.29529 0.30300 0.30872 Eigenvalues --- 0.32654 0.33803 0.34186 0.34561 0.34714 Eigenvalues --- 0.34743 0.34972 0.35049 0.35057 0.35473 Eigenvalues --- 0.35533 0.35564 0.35588 0.35591 0.35668 Eigenvalues --- 0.35828 0.35929 0.36070 0.36249 0.37114 Eigenvalues --- 0.39081 0.39546 0.40352 0.42326 0.42807 Eigenvalues --- 0.43405 0.44044 0.46091 0.46286 0.46837 Eigenvalues --- 0.47100 0.47187 0.47279 0.47833 0.48124 Eigenvalues --- 0.48489 0.48928 0.50061 0.51661 0.52322 Eigenvalues --- 0.53090 0.53911 0.55587 0.58806 0.60500 Eigenvalues --- 0.66034 0.67416 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.55331385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36233 0.63767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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-0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.362124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973620 7.928330 6.666329 2 9 0 -2.012132 10.806842 2.820618 3 9 0 2.347954 9.408379 -0.072963 4 8 0 1.087470 8.426237 4.446927 5 7 0 1.127578 11.186099 5.097253 6 7 0 2.117615 10.906794 5.974739 7 7 0 2.737379 12.579428 4.591102 8 7 0 -0.487007 7.382596 6.488837 9 7 0 3.761046 4.252707 12.000340 10 6 0 3.055571 11.765494 5.631111 11 6 0 1.519760 12.182396 4.282826 12 6 0 -0.105051 10.428599 5.106127 13 6 0 -0.056467 9.192655 4.168624 14 6 0 -1.346566 8.331799 4.367053 15 6 0 -1.353496 7.107209 3.441436 16 6 0 -1.470712 7.876727 5.798015 17 6 0 -2.190337 7.236058 8.031318 18 6 0 -0.870735 7.019006 7.765154 19 6 0 2.981787 4.723950 11.286719 20 6 0 0.123785 6.437845 8.684453 21 6 0 -0.112203 6.381212 10.061856 22 6 0 0.818545 5.818629 10.917114 23 6 0 2.013399 5.306730 10.403144 24 6 0 2.264174 5.366698 9.030191 25 6 0 1.324686 5.928462 8.182356 26 6 0 0.058025 9.654069 2.719147 27 6 0 1.168267 9.311385 1.951950 28 6 0 1.265876 9.754714 0.644590 29 6 0 0.293974 10.539146 0.050135 30 6 0 -0.818771 10.888924 0.804410 31 6 0 -0.913279 10.444049 2.109432 32 1 0 4.001351 11.812143 6.152072 33 1 0 0.892547 12.581590 3.498832 34 1 0 0.947421 8.008163 5.317035 35 1 0 -2.208146 8.960383 4.131992 36 1 0 -2.740254 7.012048 8.932427 37 1 0 -1.024418 6.795935 10.475538 38 1 0 0.629919 5.780552 11.983621 39 1 0 3.191959 4.971139 8.633519 40 1 0 1.514361 5.970727 7.117101 41 1 0 1.950712 8.702606 2.383688 42 1 0 0.410679 10.865268 -0.976101 43 1 0 -1.614033 11.500554 0.395466 44 1 0 -0.927011 11.085903 4.822152 45 1 0 -0.255379 10.104995 6.135538 46 1 0 -0.463300 6.500787 3.615270 47 1 0 -2.237176 6.493025 3.627214 48 1 0 -1.365104 7.414018 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898957 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654687 4.233166 4.794041 0.000000 5 N 5.467621 3.896753 5.601852 2.835731 0.000000 6 N 5.938873 5.197431 6.234823 3.090077 1.352097 7 N 7.652110 5.369780 5.653380 4.471239 2.188382 8 N 2.551974 5.244740 7.429538 2.781648 4.360049 9 N 9.344389 12.670973 13.203879 9.034401 10.132111 10 C 7.221264 5.873628 6.212340 4.052943 2.082753 11 C 6.630885 4.062569 5.230103 3.784512 1.345254 12 C 4.112695 3.000597 5.820743 2.422003 1.446810 13 C 4.043121 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875564 2.437176 3.847285 15 C 3.701213 3.808740 5.598850 2.951129 5.053197 16 C 1.736481 4.212315 7.169139 2.944774 4.265456 17 C 1.719293 6.319308 9.539101 5.000841 5.934655 18 C 2.540948 6.332371 8.803701 4.101889 5.336254 19 C 8.190417 11.559225 12.303983 8.004882 9.138213 20 C 3.986012 7.618060 9.511222 4.779019 6.035024 21 C 4.702222 8.696635 10.859589 6.094979 7.019350 22 C 6.074580 9.922109 11.662212 6.981065 7.923131 23 C 6.760690 10.195628 11.255411 6.787135 7.968948 24 C 6.291605 9.297352 9.960402 5.634866 7.115144 25 C 4.977274 7.980049 9.017050 4.499842 6.099135 26 C 5.267759 2.371651 3.619395 2.356385 3.024310 27 C 6.425997 3.620209 2.345494 2.648570 3.661849 28 C 7.587512 4.072764 1.343772 4.031680 4.679124 29 C 7.827359 3.614604 2.347897 4.942246 5.156243 30 C 6.911627 2.344343 3.604156 4.792339 4.722827 31 C 5.598139 1.358265 4.058460 3.679462 3.693618 32 H 7.999918 6.947748 6.874800 4.781483 3.124603 33 H 6.828844 3.470859 4.994517 4.266595 2.134850 34 H 4.147472 4.777411 5.742316 0.975443 3.190617 35 H 2.841469 2.273221 6.216140 3.353443 4.124632 36 H 2.455450 7.230825 10.617407 6.063919 6.862316 37 H 4.426260 8.698319 11.378428 6.592579 7.268464 38 H 6.772890 10.779826 12.707242 8.000672 8.768674 39 H 7.115419 9.743090 9.808378 5.821866 7.442618 40 H 4.917050 7.367763 8.013074 3.652615 5.606201 41 H 6.571877 4.508087 2.586707 2.253558 3.769446 42 H 8.859223 4.504276 2.586739 5.984660 6.123930 43 H 7.343908 2.553640 4.504882 5.758809 5.451800 44 H 4.190449 2.293797 6.123858 3.357491 2.075344 45 H 3.522562 3.816735 6.768169 2.733657 2.039459 46 H 4.201017 4.644616 5.473601 2.608428 5.165202 47 H 3.440737 4.394344 6.573737 3.932240 5.958819 48 H 4.593738 3.480184 4.883796 3.354572 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412293 6.403525 0.000000 9 N 9.126095 11.192809 7.630126 0.000000 10 C 1.317273 1.358438 5.700470 9.874550 0.000000 11 C 2.201627 1.317294 5.650813 11.289967 2.085760 12 C 2.433804 3.601489 3.366884 10.030878 3.471661 13 C 3.305596 4.410703 2.974066 10.015601 4.294549 14 C 4.606061 5.896707 2.478264 10.049565 5.724239 15 C 5.736121 6.928360 3.180140 10.371189 6.777475 16 C 4.699854 6.424956 1.299645 8.886712 5.969724 17 C 6.021817 8.041709 2.302619 7.750643 7.334599 18 C 5.220221 7.349244 1.381459 6.858761 6.519138 19 C 8.197041 10.324706 6.490039 1.156965 9.031871 20 C 5.593694 7.829779 2.467053 5.385127 6.804566 21 C 6.492881 8.744549 3.729573 4.826003 7.658772 22 C 7.211385 9.455620 4.874433 3.504826 8.265066 23 C 7.140193 9.337886 5.087539 2.591576 8.097781 24 C 6.328501 8.482506 4.253389 3.507618 7.288665 25 C 5.503281 7.689483 2.874847 4.829183 6.601194 26 C 4.050940 4.386443 4.434773 11.359032 4.682193 27 C 4.430511 4.484121 5.200337 11.544820 4.808409 28 C 5.519351 5.071418 6.546355 12.862776 5.666713 29 C 6.209812 5.545571 7.213226 13.940850 6.346466 30 C 5.946006 5.462879 6.687086 13.797208 6.251075 31 C 4.933665 4.903655 5.360354 12.570286 5.468108 32 H 2.097514 2.150111 6.315035 9.560599 1.080776 33 H 3.230457 2.143937 6.154091 12.242312 3.145044 34 H 3.194369 4.962600 1.955003 8.166180 4.319778 35 H 5.088854 6.145444 3.317597 10.940948 6.150018 36 H 6.893175 8.935731 3.344482 7.700192 8.190576 37 H 6.857748 9.067882 4.065312 5.629715 8.050546 38 H 8.037304 10.262331 5.831528 3.484041 9.058570 39 H 6.592065 8.627505 4.893831 3.489339 7.429422 40 H 5.102320 7.179929 2.528550 5.643156 6.177607 41 H 4.216866 4.530041 4.953499 10.749833 4.598669 42 H 7.157482 6.272609 8.286142 14.944529 7.173640 43 H 6.738400 6.140205 7.440224 14.700199 7.020497 44 H 3.260411 3.963806 4.084840 10.963431 4.120342 45 H 2.509948 4.179080 2.754983 9.207434 3.738194 46 H 5.625044 6.938765 3.005916 9.654447 6.645540 47 H 6.629965 7.919570 3.470348 10.540727 7.734837 48 H 6.094970 6.952550 4.187794 11.337906 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975868 2.527186 1.506703 2.481806 17 C 7.230649 4.805984 4.827223 3.916560 4.667325 18 C 6.670957 4.391130 4.280515 3.673817 4.351480 19 C 10.335398 8.959425 8.936867 8.923732 9.274862 20 C 7.370410 5.364970 5.292843 4.938516 5.488136 21 C 8.349504 6.398487 6.529740 6.144853 6.774794 22 C 9.219708 7.474785 7.595513 7.342140 7.890751 23 C 9.218284 7.666796 7.632431 7.541538 7.939967 24 C 8.339386 6.828934 6.607432 6.601069 6.881213 25 C 7.372657 5.635473 5.354679 5.241007 5.571214 26 C 3.312734 2.514788 1.525449 2.537098 3.000098 27 C 3.714733 3.580270 2.535294 3.621698 3.665549 28 C 4.381194 4.715810 3.805695 4.765109 4.657547 29 C 4.703031 5.072917 4.347160 5.118548 5.098360 30 C 4.386477 4.384754 3.844005 4.417000 4.641251 31 C 3.696643 3.103813 2.557418 3.121889 3.619742 32 H 3.128811 4.457660 5.221272 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881408 5.917503 34 H 4.338362 2.647770 1.931233 2.503913 3.102226 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154693 5.766948 5.886559 4.952449 5.664197 37 H 8.592815 6.547675 6.816037 6.306841 7.048671 38 H 10.053739 8.333333 8.554984 8.272089 8.869209 39 H 8.586443 7.286743 6.950450 7.077780 7.223689 40 H 6.827736 5.151615 4.641319 4.617610 4.798615 41 H 3.987655 3.823203 2.730369 3.865653 3.818627 42 H 5.533643 6.119653 5.429922 6.168928 6.062175 43 H 5.039558 5.061269 4.689257 5.087833 5.352317 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054654 4.216479 2.778104 2.167473 1.091062 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884434 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718311 3.028612 2.501398 3.717469 1.398619 22 C 5.973411 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486608 3.719396 1.397762 26 C 3.869807 6.254684 5.767871 10.308140 6.777411 27 C 4.880028 7.248857 6.573117 10.557999 7.394239 28 C 6.129725 8.535385 7.921593 11.895707 8.771852 29 C 6.575767 8.987852 8.559758 12.934515 9.560391 30 C 5.868088 8.212968 7.964354 12.740878 9.099209 31 C 4.528523 6.854986 6.612105 11.494071 7.768918 32 H 6.749543 7.925221 7.022351 8.811731 7.094474 33 H 5.745169 7.656521 7.228624 11.258713 8.076340 34 H 2.469004 4.220071 3.205839 7.110684 3.805756 35 H 2.119846 4.263609 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743590 2.723886 4.582664 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182477 5.870402 4.631770 2.672966 3.401105 40 H 3.779350 4.020155 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805957 6.940205 42 H 7.639349 10.053361 9.635627 13.953607 10.630649 43 H 6.506934 8.764947 8.657313 13.625833 9.867033 44 H 3.398047 5.168757 5.020366 9.876425 6.134002 45 H 2.560495 3.945738 3.543676 8.122165 4.482045 46 H 2.769921 4.798412 4.201915 8.595167 5.103454 47 H 2.685978 4.466590 4.389347 9.435848 5.581474 48 H 3.436686 5.699923 5.408046 10.257085 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040892 9.082711 9.042491 7.942160 6.732847 27 C 8.717574 9.627867 9.390112 8.176983 7.091304 28 C 10.097748 11.009887 10.750475 9.516805 8.453494 29 C 10.848408 11.859582 11.726866 10.548806 9.404987 30 C 10.320805 11.430463 11.459397 10.376078 9.145200 31 C 8.966015 10.097970 10.185438 9.152737 7.891731 32 H 7.855110 8.292050 8.021470 7.269464 6.775271 33 H 9.084464 10.038626 10.092047 9.194126 8.147776 34 H 5.126704 6.014278 5.856838 4.743279 3.560554 35 H 6.797675 8.066557 8.396307 7.543776 6.170810 36 H 2.929201 4.245972 5.260070 5.268875 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282436 9.078463 8.709052 7.443288 6.458508 42 H 11.925463 12.926078 12.765316 11.567004 10.444367 43 H 11.040935 12.202736 12.315654 11.279324 10.015984 44 H 7.088901 8.242554 8.555251 7.784635 6.554411 45 H 5.413227 6.510738 6.810519 6.097427 4.912179 46 H 6.457247 7.444823 7.323595 6.168195 4.937886 47 H 6.777362 7.933151 8.086279 7.122003 5.809898 48 H 7.837634 8.941625 8.944115 7.835737 6.553161 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649884 6.484458 7.252503 7.258333 33 H 3.142406 3.628099 4.034513 4.052576 3.612981 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041295 4.089308 36 H 7.308590 8.324095 9.605183 10.027067 9.207982 37 H 8.336798 9.153519 10.518904 11.155214 10.503598 38 H 10.057915 10.648522 12.032124 12.851660 12.376144 39 H 8.168915 8.220488 9.508699 10.633696 10.601938 40 H 5.918608 6.161052 7.501580 8.503047 8.335601 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489877 5.708540 6.125554 5.417831 46 H 3.319337 3.650768 4.733184 5.439853 5.223317 47 H 4.010577 4.727230 5.639684 5.964337 5.413320 48 H 2.673701 3.195873 3.932207 4.244276 3.860191 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949146 4.921901 0.000000 35 H 2.822888 7.125385 4.809191 3.502663 0.000000 36 H 7.853008 8.730437 8.587258 5.259491 5.208006 37 H 9.127586 8.313426 9.264069 5.654006 6.806366 38 H 11.028566 9.041770 10.877257 7.036079 8.933868 39 H 9.453541 7.322024 9.464210 5.025985 8.083251 40 H 7.140084 6.421725 7.561880 2.777193 5.630806 41 H 3.363077 5.298591 4.172503 3.177007 4.518752 42 H 3.383904 8.037435 4.816948 6.932151 6.048095 43 H 2.131886 8.047866 4.133093 6.555889 4.557090 44 H 2.787654 5.156051 2.701674 3.637428 2.575939 45 H 4.093571 4.586326 3.795191 2.552133 3.022851 46 H 4.244920 7.387759 6.231215 2.675503 3.059592 47 H 4.434745 8.578296 6.847063 3.910601 2.518631 48 H 3.076745 7.890723 5.746378 3.774044 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317756 0.000000 38 H 4.710036 2.458078 0.000000 39 H 6.280590 4.949823 4.294459 0.000000 40 H 4.741467 4.290159 4.949890 2.472455 0.000000 41 H 8.230986 8.829769 10.121344 7.384099 5.482588 42 H 11.088490 12.237606 13.923247 11.611248 9.522320 43 H 9.710549 11.139521 13.116366 11.558388 9.249120 44 H 6.064528 7.097470 9.047508 8.299564 6.114909 45 H 4.854226 5.511524 7.326980 6.669373 4.603002 46 H 5.806726 6.889502 8.470133 6.394025 4.056467 47 H 5.354228 6.961471 8.863261 7.540208 5.150353 48 H 6.693300 8.112039 9.929965 8.103262 5.716612 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498832 0.000000 45 H 4.572736 7.183110 6.061514 1.771511 0.000000 46 H 3.491741 6.394781 6.057144 4.763914 4.402874 47 H 4.895611 6.878820 5.992316 4.923305 4.823436 48 H 3.557416 5.140414 4.555975 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983196564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000146 -0.000000476 -0.000000521 2 9 0.000000126 0.000000043 -0.000000061 3 9 0.000000645 0.000000836 0.000000356 4 8 0.000000145 0.000000202 0.000000117 5 7 -0.000000220 0.000000267 0.000000370 6 7 -0.000000319 0.000000105 0.000000519 7 7 -0.000000369 0.000000405 0.000000683 8 7 -0.000000039 -0.000000199 -0.000000183 9 7 -0.000000406 -0.000000370 -0.000000036 10 6 -0.000000375 0.000000205 0.000000806 11 6 -0.000000280 0.000000184 0.000000559 12 6 -0.000000169 -0.000000030 0.000000154 13 6 0.000000112 0.000000151 0.000000040 14 6 0.000000173 -0.000000041 -0.000000247 15 6 0.000000430 0.000000031 -0.000000402 16 6 0.000000041 -0.000000249 -0.000000286 17 6 -0.000000130 -0.000000588 -0.000000493 18 6 -0.000000121 -0.000000404 -0.000000341 19 6 -0.000000306 -0.000000405 -0.000000032 20 6 -0.000000209 -0.000000382 -0.000000307 21 6 -0.000000392 -0.000000592 -0.000000326 22 6 -0.000000473 -0.000000576 -0.000000228 23 6 -0.000000317 -0.000000372 -0.000000156 24 6 -0.000000139 -0.000000156 -0.000000160 25 6 -0.000000084 -0.000000177 -0.000000152 26 6 0.000000254 0.000000265 0.000000083 27 6 0.000000372 0.000000485 0.000000206 28 6 0.000000493 0.000000647 0.000000279 29 6 0.000000499 0.000000607 0.000000211 30 6 0.000000357 0.000000408 0.000000123 31 6 0.000000213 0.000000252 0.000000075 32 1 -0.000000419 0.000000322 0.000000867 33 1 -0.000000142 0.000000280 0.000000574 34 1 0.000000072 0.000000086 -0.000000009 35 1 0.000000118 -0.000000126 -0.000000288 36 1 -0.000000302 -0.000000730 -0.000000572 37 1 -0.000000490 -0.000000732 -0.000000376 38 1 -0.000000579 -0.000000728 -0.000000265 39 1 -0.000000017 -0.000000034 -0.000000023 40 1 0.000000064 -0.000000042 -0.000000111 41 1 0.000000384 0.000000526 0.000000231 42 1 0.000000597 0.000000739 0.000000273 43 1 0.000000347 0.000000366 0.000000081 44 1 -0.000000180 -0.000000073 0.000000141 45 1 -0.000000253 -0.000000143 0.000000077 46 1 0.000000458 0.000000127 -0.000000336 47 1 0.000000451 -0.000000076 -0.000000568 48 1 0.000000524 0.000000164 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000039 Search for a local minimum. Step number 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 27 DE= -5.64D-11 DEPred=-5.36D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00284 0.00312 0.00388 0.00785 Eigenvalues --- 0.00994 0.01125 0.01373 0.01547 0.01650 Eigenvalues --- 0.01817 0.01901 0.02002 0.02114 0.02126 Eigenvalues --- 0.02176 0.02187 0.02215 0.02220 0.02230 Eigenvalues --- 0.02232 0.02238 0.02248 0.02263 0.02272 Eigenvalues --- 0.02277 0.02292 0.02296 0.02303 0.02327 Eigenvalues --- 0.02397 0.02510 0.02547 0.03195 0.03506 Eigenvalues --- 0.04327 0.04770 0.05019 0.05126 0.05424 Eigenvalues --- 0.05563 0.05626 0.05967 0.06597 0.06772 Eigenvalues --- 0.07248 0.08297 0.08966 0.09524 0.12687 Eigenvalues --- 0.15494 0.15789 0.15880 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16015 0.16059 0.16422 0.17258 0.17464 Eigenvalues --- 0.19140 0.19452 0.20858 0.22028 0.22291 Eigenvalues --- 0.22608 0.22956 0.23368 0.23512 0.23686 Eigenvalues --- 0.24085 0.24574 0.24894 0.24972 0.24995 Eigenvalues --- 0.25061 0.25387 0.25461 0.25862 0.26654 Eigenvalues --- 0.27843 0.28906 0.29534 0.30269 0.30865 Eigenvalues --- 0.32655 0.33758 0.34173 0.34552 0.34694 Eigenvalues --- 0.34733 0.34892 0.34988 0.35050 0.35471 Eigenvalues --- 0.35533 0.35564 0.35578 0.35591 0.35665 Eigenvalues --- 0.35826 0.35920 0.36068 0.36230 0.37098 Eigenvalues --- 0.39132 0.39531 0.40229 0.42312 0.42810 Eigenvalues --- 0.43399 0.44121 0.45970 0.46095 0.46839 Eigenvalues --- 0.47063 0.47191 0.47264 0.47745 0.48101 Eigenvalues --- 0.48461 0.48857 0.49932 0.51703 0.52359 Eigenvalues --- 0.53089 0.53945 0.55570 0.59002 0.60693 Eigenvalues --- 0.66009 0.68361 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.91168305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03913482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11404 -0.00000 0.00000 -0.00001 -0.00001 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.22825 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88292 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97944 0.00000 0.00000 -0.00000 -0.00000 -2.97944 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D10 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.766316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973630 7.928317 6.666327 2 9 0 -2.012128 10.806855 2.820622 3 9 0 2.347941 9.408360 -0.072969 4 8 0 1.087465 8.426233 4.446925 5 7 0 1.127590 11.186093 5.097253 6 7 0 2.117628 10.906780 5.974735 7 7 0 2.737405 12.579402 4.591089 8 7 0 -0.487011 7.382606 6.488842 9 7 0 3.761056 4.252733 12.000343 10 6 0 3.055592 11.765469 5.631100 11 6 0 1.519780 12.182382 4.282820 12 6 0 -0.105043 10.428601 5.106128 13 6 0 -0.056470 9.192657 4.168625 14 6 0 -1.346572 8.331809 4.367058 15 6 0 -1.353513 7.107220 3.441439 16 6 0 -1.470717 7.876733 5.798019 17 6 0 -2.190346 7.236042 8.031314 18 6 0 -0.870740 7.019004 7.765155 19 6 0 2.981794 4.723971 11.286722 20 6 0 0.123782 6.437847 8.684454 21 6 0 -0.112231 6.381160 10.061851 22 6 0 0.818519 5.818583 10.917109 23 6 0 2.013403 5.306744 10.403147 24 6 0 2.264203 5.366767 9.030200 25 6 0 1.324712 5.928524 8.182365 26 6 0 0.058022 9.654069 2.719148 27 6 0 1.168260 9.311377 1.951948 28 6 0 1.265868 9.754703 0.644588 29 6 0 0.293969 10.539141 0.050134 30 6 0 -0.818771 10.888928 0.804411 31 6 0 -0.913278 10.444055 2.109434 32 1 0 4.001375 11.812109 6.152057 33 1 0 0.892568 12.581581 3.498827 34 1 0 0.947416 8.008162 5.317036 35 1 0 -2.208150 8.960398 4.132002 36 1 0 -2.740266 7.012024 8.932420 37 1 0 -1.024470 6.795834 10.475529 38 1 0 0.629873 5.780463 11.983611 39 1 0 3.192011 4.971256 8.633534 40 1 0 1.514407 5.970830 7.117116 41 1 0 1.950702 8.702593 2.383685 42 1 0 0.410674 10.865260 -0.976103 43 1 0 -1.614031 11.500562 0.395469 44 1 0 -0.927000 11.085910 4.822155 45 1 0 -0.255373 10.104999 6.135540 46 1 0 -0.463318 6.500795 3.615267 47 1 0 -2.237194 6.493039 3.627221 48 1 0 -1.365125 7.414030 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794040 0.000000 5 N 5.467642 3.896755 5.601855 2.835730 0.000000 6 N 5.938893 5.197432 6.234824 3.090073 1.352097 7 N 7.652132 5.369780 5.653373 4.471230 2.188382 8 N 2.551974 5.244740 7.429535 2.781646 4.360043 9 N 9.344391 12.670969 13.203872 9.034397 10.132092 10 C 7.221284 5.873629 6.212337 4.052936 2.082753 11 C 6.630906 4.062570 5.230100 3.784506 1.345253 12 C 4.112715 3.000598 5.820745 2.422003 1.446810 13 C 4.043129 2.871820 4.880455 1.404793 2.497626 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701200 3.808738 5.598845 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944775 4.265459 17 C 1.719293 6.319318 9.539100 5.000844 5.934671 18 C 2.540949 6.332376 8.803699 4.101891 5.336259 19 C 8.190419 11.559221 12.303977 8.004877 9.138196 20 C 3.986013 7.618062 9.511219 4.779019 6.035022 21 C 4.702221 8.696653 10.859602 6.094997 7.019386 22 C 6.074580 9.922123 11.662223 6.981078 7.923157 23 C 6.760692 10.195626 11.255406 6.787131 7.968935 24 C 6.291608 9.297334 9.960380 5.634843 7.115091 25 C 4.977277 7.980031 9.017028 4.499816 6.099082 26 C 5.267765 2.371652 3.619395 2.356384 3.024311 27 C 6.425999 3.620209 2.345494 2.648569 3.661851 28 C 7.587514 4.072763 1.343773 4.031678 4.679126 29 C 7.827363 3.614603 2.347897 4.942245 5.156247 30 C 6.911634 2.344343 3.604156 4.792339 4.722830 31 C 5.598148 1.358265 4.058460 3.679462 3.693620 32 H 7.999938 6.947749 6.874795 4.781475 3.124604 33 H 6.828866 3.470861 4.994514 4.266590 2.134850 34 H 4.147477 4.777412 5.742314 0.975443 3.190613 35 H 2.841470 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230836 10.617405 6.063923 6.862337 37 H 4.426258 8.698354 11.378456 6.592612 7.268535 38 H 6.772888 10.779849 12.707262 8.000695 8.768722 39 H 7.115423 9.743060 9.808340 5.821828 7.442535 40 H 4.917056 7.367730 8.013034 3.652561 5.606108 41 H 6.571877 4.508087 2.586707 2.253556 3.769448 42 H 8.859226 4.504276 2.586739 5.984659 6.123933 43 H 7.343916 2.553640 4.504883 5.758808 5.451802 44 H 4.190472 2.293798 6.123859 3.357491 2.075344 45 H 3.522584 3.816736 6.768170 2.733658 2.039459 46 H 4.201006 4.644613 5.473591 2.608428 5.165200 47 H 3.440717 4.394345 6.573733 3.932240 5.958819 48 H 4.593727 3.480181 4.883793 3.354577 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403516 0.000000 9 N 9.126070 11.192781 7.630126 0.000000 10 C 1.317273 1.358438 5.700460 9.874520 0.000000 11 C 2.201627 1.317294 5.650805 11.289944 2.085760 12 C 2.433804 3.601489 3.366880 10.030866 3.471661 13 C 3.305594 4.410698 2.974064 10.015596 4.294546 14 C 4.606060 5.896703 2.478265 10.049565 5.724235 15 C 5.736120 6.928353 3.180146 10.371198 6.777471 16 C 4.699855 6.424957 1.299644 8.886712 5.969724 17 C 6.021833 8.041727 2.302619 7.750646 7.334617 18 C 5.220225 7.349247 1.381459 6.858761 6.519141 19 C 8.197019 10.324681 6.490039 1.156965 9.031844 20 C 5.593690 7.829774 2.467053 5.385128 6.804560 21 C 6.492921 8.744591 3.729578 4.826003 7.658815 22 C 7.211414 9.455651 4.874436 3.504826 8.265098 23 C 7.140175 9.337867 5.087539 2.591576 8.097760 24 C 6.328435 8.482437 4.253386 3.507619 7.288591 25 C 5.503215 7.689418 2.874842 4.829183 6.601123 26 C 4.050940 4.386437 4.434771 11.359026 4.682190 27 C 4.430511 4.484113 5.200335 11.544813 4.808404 28 C 5.519352 5.071412 6.546353 12.862769 5.666709 29 C 6.209814 5.545567 7.213224 13.940844 6.346465 30 C 5.946008 5.462876 6.687085 13.797203 6.251075 31 C 4.933666 4.903652 5.360353 12.570281 5.468107 32 H 2.097515 2.150112 6.315025 9.560564 1.080776 33 H 3.230457 2.143936 6.154085 12.242292 3.145044 34 H 3.194362 4.962589 1.955002 8.166175 4.319768 35 H 5.088853 6.145442 3.317595 10.940947 6.150016 36 H 6.893196 8.935755 3.344482 7.700197 8.190599 37 H 6.857828 9.067966 4.065322 5.629714 8.050632 38 H 8.037358 10.262390 5.831533 3.484042 9.058632 39 H 6.591962 8.627393 4.893825 3.489340 7.429304 40 H 5.102207 7.179816 2.528540 5.643155 6.177486 41 H 4.216865 4.530031 4.953496 10.749826 4.598662 42 H 7.157484 6.272606 8.286141 14.944522 7.173639 43 H 6.738402 6.140205 7.440223 14.700193 7.020497 44 H 3.260412 3.963808 4.084837 10.963419 4.120343 45 H 2.509949 4.179081 2.754977 9.207423 3.738196 46 H 5.625040 6.938755 3.005925 9.654461 6.645532 47 H 6.629964 7.919564 3.470352 10.540738 7.734833 48 H 6.094971 6.952545 4.187800 11.337917 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801040 2.546400 1.563585 0.000000 15 C 5.892454 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975871 2.527187 1.506703 2.481805 17 C 7.230666 4.806000 4.827229 3.916559 4.667316 18 C 6.670961 4.391135 4.280518 3.673818 4.351480 19 C 10.335378 8.959415 8.936863 8.923733 9.274871 20 C 7.370406 5.364969 5.292842 4.938516 5.488139 21 C 8.349541 6.398517 6.529757 6.144859 6.774792 22 C 9.219735 7.474807 7.595526 7.342145 7.890751 23 C 9.218268 7.666788 7.632427 7.541539 7.939976 24 C 8.339328 6.828897 6.607410 6.601065 6.881228 25 C 7.372601 5.635435 5.354655 5.241002 5.571229 26 C 3.312729 2.514789 1.525449 2.537097 3.000096 27 C 3.714728 3.580271 2.535294 3.621697 3.665546 28 C 4.381191 4.715811 3.805695 4.765108 4.657542 29 C 4.703029 5.072919 4.347160 5.118547 5.098356 30 C 4.386476 4.384755 3.844005 4.417000 4.641248 31 C 3.696642 3.103814 2.557418 3.121890 3.619739 32 H 3.128812 4.457660 5.221268 6.625651 7.626157 33 H 1.080462 2.866002 3.582473 4.881407 5.917500 34 H 4.338354 2.647768 1.931233 2.503914 3.102231 35 H 4.929644 2.743647 2.164489 1.092104 2.154426 36 H 8.154715 5.766966 5.886566 4.952448 5.664187 37 H 8.592890 6.547733 6.816071 6.306852 7.048663 38 H 10.053790 8.333370 8.555006 8.272096 8.869205 39 H 8.586351 7.286685 6.950415 7.077773 7.223710 40 H 6.827638 5.151545 4.641274 4.617601 4.798640 41 H 3.987648 3.823204 2.730369 3.865652 3.818625 42 H 5.533643 6.119655 5.429923 6.168927 6.062170 43 H 5.039558 5.061270 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822805 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054646 4.216478 2.778102 2.167473 1.091062 47 H 6.849328 4.714009 3.512352 2.172934 1.092074 48 H 5.884431 4.246136 2.832748 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933049 3.762724 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254688 5.767873 10.308135 6.777410 27 C 4.880027 7.248858 6.573117 10.557993 7.394237 28 C 6.129724 8.535385 7.921592 11.895701 8.771850 29 C 6.575767 8.987854 8.559759 12.934509 9.560391 30 C 5.868089 8.212973 7.964356 12.740873 9.099209 31 C 4.528525 6.854992 6.612108 11.494067 7.768918 32 H 6.749543 7.925239 7.022354 8.811700 7.094467 33 H 5.745172 7.656539 7.228629 11.258695 8.076338 34 H 2.469006 4.220075 3.205841 7.110680 3.805755 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821471 2.743581 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182473 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592766 2.146740 41 H 4.903655 7.155052 6.305175 9.805951 6.940202 42 H 7.639349 10.053363 9.635627 13.953602 10.630648 43 H 6.506936 8.764953 8.657316 13.625828 9.867033 44 H 3.398052 5.168774 5.020372 9.876415 6.134002 45 H 2.560498 3.945757 3.543682 8.122154 4.482045 46 H 2.769921 4.798405 4.201917 8.595180 5.103460 47 H 2.685975 4.466575 4.389344 9.435857 5.581475 48 H 3.436686 5.699916 5.408047 10.257095 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040908 9.082724 9.042488 7.942139 6.732825 27 C 8.717589 9.627878 9.390107 8.176961 7.091281 28 C 10.097762 11.009898 10.750471 9.516783 8.453472 29 C 10.848423 11.859594 11.726863 10.548785 9.404967 30 C 10.320822 11.430476 11.459394 10.376059 9.145181 31 C 8.966032 10.097983 10.185436 9.152718 7.891712 32 H 7.855155 8.292084 8.021445 7.269382 6.775194 33 H 9.084499 10.038652 10.092034 9.194075 8.147726 34 H 5.126720 6.014291 5.856835 4.743257 3.560528 35 H 6.797680 8.066561 8.396306 7.543770 6.170803 36 H 2.929193 4.245968 5.260074 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282450 9.078474 8.709047 7.443265 6.458484 42 H 11.925478 12.926090 12.765312 11.566984 10.444346 43 H 11.040952 12.202749 12.315651 11.279305 10.015965 44 H 7.088930 8.242575 8.555243 7.784601 6.554376 45 H 5.413260 6.510761 6.810511 6.097389 4.912138 46 H 6.457245 7.444825 7.323606 6.168216 4.937907 47 H 6.777348 7.933142 8.086287 7.122026 5.809922 48 H 7.837634 8.941627 8.944124 7.835752 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656150 5.649878 6.484454 7.252501 7.258332 33 H 3.142403 3.628095 4.034511 4.052576 3.612982 34 H 3.201414 3.615377 4.998358 5.879889 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308595 8.324096 9.605183 10.027070 9.207988 37 H 8.336831 9.153549 10.518933 11.155245 10.503631 38 H 10.057937 10.648543 12.032145 12.851681 12.376166 39 H 8.168879 8.220451 9.508662 10.633661 10.601904 40 H 5.918567 6.161009 7.501539 8.503009 8.335565 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902331 4.955997 4.024026 45 H 3.460244 4.489878 5.708540 6.125555 5.417831 46 H 3.319332 3.650760 4.733174 5.439844 5.223310 47 H 4.010577 4.727228 5.639680 5.964334 5.413319 48 H 2.673701 3.195873 3.932204 4.244272 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124182 4.158893 0.000000 34 H 4.436718 4.949135 4.921895 0.000000 35 H 2.822891 7.125383 4.809192 3.502664 0.000000 36 H 7.853015 8.730462 8.587280 5.259495 5.208005 37 H 9.127619 8.313516 9.264139 5.654037 6.806377 38 H 11.028589 9.041837 10.877305 7.036100 8.933875 39 H 9.453508 7.321890 9.464127 5.025949 8.083241 40 H 7.140047 6.421596 7.561794 2.777137 5.630795 41 H 3.363077 5.298583 4.172498 3.177005 4.518752 42 H 3.383904 8.037433 4.816948 6.932150 6.048097 43 H 2.131886 8.047866 4.133095 6.555889 4.557092 44 H 2.787656 5.156053 2.701677 3.637427 2.575939 45 H 4.093571 4.586328 3.795192 2.552131 3.022849 46 H 4.244915 7.387750 6.231208 2.675508 3.059592 47 H 4.434745 8.578290 6.847061 3.910603 2.518632 48 H 3.076743 7.890720 5.746376 3.774050 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317732 0.000000 38 H 4.710026 2.458076 0.000000 39 H 6.280603 4.949823 4.294460 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829797 10.121364 7.384060 5.482541 42 H 11.088493 12.237637 13.923268 11.611213 9.522283 43 H 9.710556 11.139554 13.116389 11.558356 9.249086 44 H 6.064549 7.097527 9.047545 8.299509 6.114847 45 H 4.854247 5.511587 7.327019 6.669314 4.602930 46 H 5.806717 6.889494 8.470131 6.394053 4.056501 47 H 5.354210 6.961445 8.863244 7.540243 5.150396 48 H 6.693291 8.112035 9.929964 8.103281 5.716633 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954650 4.498833 0.000000 45 H 4.572737 7.183111 6.061515 1.771510 0.000000 46 H 3.491733 6.394772 6.057137 4.763913 4.402874 47 H 4.895608 6.878817 5.992315 4.923307 4.823436 48 H 3.557417 5.140409 4.555970 4.423724 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985736055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000021 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000070 -0.000000550 -0.000000538 2 9 0.000000078 0.000000051 0.000000056 3 9 0.000000495 0.000000902 0.000000476 4 8 -0.000000052 0.000000258 0.000000086 5 7 -0.000000098 -0.000000318 0.000000483 6 7 -0.000000632 0.000000325 0.000000326 7 7 -0.000000294 0.000000359 0.000000871 8 7 0.000000112 -0.000000235 -0.000000091 9 7 -0.000000413 -0.000000351 -0.000000044 10 6 -0.000000319 0.000000247 0.000000660 11 6 -0.000000040 0.000000520 0.000000654 12 6 -0.000000206 0.000000093 0.000000321 13 6 0.000000404 0.000000023 -0.000000114 14 6 0.000000067 -0.000000141 -0.000000255 15 6 0.000000605 0.000000021 -0.000000404 16 6 -0.000000084 -0.000000176 -0.000000394 17 6 -0.000000278 -0.000000607 -0.000000347 18 6 -0.000000175 -0.000000326 -0.000000566 19 6 -0.000000275 -0.000000446 0.000000008 20 6 -0.000000178 -0.000000425 -0.000000145 21 6 -0.000000376 -0.000000590 -0.000000311 22 6 -0.000000396 -0.000000578 -0.000000229 23 6 -0.000000404 -0.000000317 -0.000000217 24 6 -0.000000024 -0.000000243 -0.000000039 25 6 -0.000000193 -0.000000136 -0.000000156 26 6 0.000000169 0.000000313 0.000000093 27 6 0.000000280 0.000000569 0.000000187 28 6 0.000000712 0.000000571 0.000000058 29 6 0.000000451 0.000000621 0.000000362 30 6 0.000000348 0.000000411 0.000000043 31 6 0.000000324 0.000000171 0.000000074 32 1 -0.000000491 0.000000314 0.000000842 33 1 -0.000000280 0.000000227 0.000000449 34 1 0.000000014 0.000000089 0.000000091 35 1 0.000000170 -0.000000108 -0.000000337 36 1 -0.000000283 -0.000000743 -0.000000574 37 1 -0.000000487 -0.000000711 -0.000000430 38 1 -0.000000537 -0.000000739 -0.000000304 39 1 -0.000000059 -0.000000033 0.000000006 40 1 0.000000020 -0.000000040 -0.000000177 41 1 0.000000400 0.000000504 0.000000221 42 1 0.000000607 0.000000737 0.000000252 43 1 0.000000379 0.000000361 0.000000060 44 1 -0.000000198 -0.000000015 0.000000081 45 1 -0.000000231 -0.000000149 0.000000112 46 1 0.000000390 0.000000135 -0.000000351 47 1 0.000000401 -0.000000073 -0.000000554 48 1 0.000000509 0.000000226 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000059 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 28 DE= 4.55D-13 DEPred=-1.77D-11 R=-2.57D-02 Trust test=-2.57D-02 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00277 0.00308 0.00370 0.00786 Eigenvalues --- 0.00991 0.01124 0.01389 0.01565 0.01653 Eigenvalues --- 0.01817 0.01900 0.02002 0.02114 0.02126 Eigenvalues --- 0.02175 0.02187 0.02215 0.02220 0.02230 Eigenvalues --- 0.02232 0.02238 0.02248 0.02263 0.02273 Eigenvalues --- 0.02278 0.02290 0.02295 0.02303 0.02327 Eigenvalues --- 0.02398 0.02510 0.02547 0.03198 0.03501 Eigenvalues --- 0.04345 0.04773 0.04998 0.05126 0.05431 Eigenvalues --- 0.05565 0.05627 0.05965 0.06588 0.06807 Eigenvalues --- 0.07256 0.08295 0.08960 0.09527 0.12687 Eigenvalues --- 0.15484 0.15785 0.15882 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16015 0.16061 0.16458 0.17175 0.17489 Eigenvalues --- 0.19149 0.19496 0.20877 0.22027 0.22303 Eigenvalues --- 0.22605 0.22967 0.23376 0.23512 0.23705 Eigenvalues --- 0.24089 0.24577 0.24903 0.24967 0.24996 Eigenvalues --- 0.25064 0.25421 0.25440 0.25860 0.26634 Eigenvalues --- 0.27930 0.28902 0.29527 0.30289 0.30880 Eigenvalues --- 0.32654 0.33752 0.34177 0.34556 0.34712 Eigenvalues --- 0.34743 0.34919 0.34991 0.35049 0.35472 Eigenvalues --- 0.35533 0.35564 0.35589 0.35591 0.35667 Eigenvalues --- 0.35835 0.35916 0.36069 0.36227 0.37103 Eigenvalues --- 0.39191 0.39502 0.40251 0.42328 0.42809 Eigenvalues --- 0.43403 0.44100 0.46084 0.46144 0.46866 Eigenvalues --- 0.47061 0.47203 0.47273 0.47791 0.48118 Eigenvalues --- 0.48485 0.48899 0.49996 0.51708 0.52368 Eigenvalues --- 0.53083 0.53934 0.55559 0.59138 0.60943 Eigenvalues --- 0.66251 0.68696 1.30240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.52875073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28248457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.193363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928296 6.666319 2 9 0 -2.012126 10.806864 2.820628 3 9 0 2.347932 9.408356 -0.072974 4 8 0 1.087460 8.426228 4.446922 5 7 0 1.127598 11.186082 5.097257 6 7 0 2.117631 10.906764 5.974744 7 7 0 2.737426 12.579378 4.591096 8 7 0 -0.487014 7.382609 6.488841 9 7 0 3.761067 4.252767 12.000350 10 6 0 3.055603 11.765444 5.631110 11 6 0 1.519799 12.182367 4.282824 12 6 0 -0.105040 10.428598 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346577 8.331811 4.367057 15 6 0 -1.353524 7.107225 3.441433 16 6 0 -1.470721 7.876729 5.798016 17 6 0 -2.190353 7.236022 8.031306 18 6 0 -0.870744 7.018999 7.765151 19 6 0 2.981803 4.723998 11.286727 20 6 0 0.123781 6.437849 8.684453 21 6 0 -0.112239 6.381151 10.061848 22 6 0 0.818514 5.818581 10.917108 23 6 0 2.013408 5.306762 10.403149 24 6 0 2.264215 5.366797 9.030204 25 6 0 1.324721 5.928545 8.182367 26 6 0 0.058019 9.654070 2.719148 27 6 0 1.168254 9.311374 1.951945 28 6 0 1.265861 9.754702 0.644585 29 6 0 0.293965 10.539146 0.050135 30 6 0 -0.818772 10.888936 0.804415 31 6 0 -0.913279 10.444061 2.109437 32 1 0 4.001385 11.812078 6.152070 33 1 0 0.892592 12.581570 3.498829 34 1 0 0.947412 8.008159 5.317033 35 1 0 -2.208153 8.960404 4.132004 36 1 0 -2.740274 7.011996 8.932409 37 1 0 -1.024486 6.795810 10.475523 38 1 0 0.629863 5.780453 11.983608 39 1 0 3.192031 4.971300 8.633541 40 1 0 1.514421 5.970860 7.117119 41 1 0 1.950694 8.702586 2.383679 42 1 0 0.410669 10.865266 -0.976102 43 1 0 -1.614030 11.500574 0.395476 44 1 0 -0.926992 11.085913 4.822155 45 1 0 -0.255374 10.104995 6.135540 46 1 0 -0.463330 6.500797 3.615257 47 1 0 -2.237206 6.493046 3.627215 48 1 0 -1.365138 7.414039 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467656 3.896757 5.601859 2.835727 0.000000 6 N 5.938903 5.197434 6.234835 3.090073 1.352097 7 N 7.652148 5.369786 5.653374 4.471222 2.188382 8 N 2.551974 5.244738 7.429534 2.781644 4.360032 9 N 9.344391 12.670960 13.203871 9.034391 10.132063 10 C 7.221296 5.873633 6.212345 4.052931 2.082753 11 C 6.630924 4.062576 5.230098 3.784499 1.345253 12 C 4.112731 3.000596 5.820745 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404793 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701191 3.808737 5.598842 2.951132 5.053197 16 C 1.736481 4.212321 7.169136 2.944775 4.265459 17 C 1.719293 6.319323 9.539100 5.000846 5.934679 18 C 2.540949 6.332376 8.803699 4.101890 5.336255 19 C 8.190420 11.559214 12.303976 8.004872 9.138170 20 C 3.986013 7.618059 9.511219 4.779016 6.035010 21 C 4.702221 8.696653 10.859605 6.094999 7.019382 22 C 6.074580 9.922120 11.662225 6.981079 7.923147 23 C 6.760693 10.195620 11.255405 6.787127 7.968912 24 C 6.291609 9.297326 9.960375 5.634834 7.115059 25 C 4.977278 7.980024 9.017023 4.499807 6.099054 26 C 5.267770 2.371651 3.619395 2.356385 3.024313 27 C 6.426001 3.620209 2.345494 2.648570 3.661854 28 C 7.587515 4.072764 1.343772 4.031679 4.679130 29 C 7.827366 3.614604 2.347897 4.942246 5.156250 30 C 6.911639 2.344343 3.604156 4.792339 4.722833 31 C 5.598154 1.358265 4.058460 3.679462 3.693622 32 H 7.999947 6.947753 6.874806 4.781472 3.124604 33 H 6.828886 3.470868 4.994505 4.266582 2.134850 34 H 4.147479 4.777411 5.742315 0.975443 3.190606 35 H 2.841472 2.273225 6.216141 3.353443 4.124633 36 H 2.455448 7.230843 10.617405 6.063925 6.862348 37 H 4.426258 8.698357 11.378462 6.592618 7.268542 38 H 6.772888 10.779848 12.707266 8.000698 8.768717 39 H 7.115424 9.743049 9.808332 5.821814 7.442493 40 H 4.917057 7.367721 8.013025 3.652545 5.606070 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859228 4.504276 2.586739 5.984659 6.123937 43 H 7.343921 2.553640 4.504883 5.758808 5.451806 44 H 4.190495 2.293795 6.123857 3.357491 2.075345 45 H 3.522600 3.816731 6.768172 2.733660 2.039459 46 H 4.200997 4.644612 5.473586 2.608429 5.165199 47 H 3.440701 4.394345 6.573729 3.932241 5.958819 48 H 4.593718 3.480179 4.883791 3.354579 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403503 0.000000 9 N 9.126033 11.192735 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874473 0.000000 11 C 2.201627 1.317294 5.650795 11.289909 2.085760 12 C 2.433804 3.601489 3.366874 10.030850 3.471661 13 C 3.305595 4.410696 2.974061 10.015589 4.294545 14 C 4.606058 5.896702 2.478265 10.049566 5.724234 15 C 5.736120 6.928351 3.180153 10.371212 6.777469 16 C 4.699852 6.424956 1.299644 8.886713 5.969721 17 C 6.021837 8.041735 2.302619 7.750646 7.334621 18 C 5.220216 7.349240 1.381460 6.858762 6.519132 19 C 8.196984 10.324640 6.490040 1.156965 9.031801 20 C 5.593671 7.829756 2.467054 5.385128 6.804539 21 C 6.492912 8.744583 3.729578 4.826003 7.658804 22 C 7.211398 9.455634 4.874437 3.504826 8.265078 23 C 7.140144 9.337832 5.087540 2.591576 8.097722 24 C 6.328393 8.482390 4.253386 3.507619 7.288541 25 C 5.503178 7.689378 2.874842 4.829183 6.601080 26 C 4.050945 4.386438 4.434769 11.359021 4.682193 27 C 4.430519 4.484113 5.200333 11.544810 4.808409 28 C 5.519362 5.071414 6.546352 12.862766 5.666717 29 C 6.209823 5.545573 7.213223 13.940839 6.346474 30 C 5.946014 5.462884 6.687084 13.797196 6.251083 31 C 4.933671 4.903657 5.360351 12.570274 5.468113 32 H 2.097514 2.150111 6.315008 9.560508 1.080776 33 H 3.230457 2.143937 6.154078 12.242261 3.145044 34 H 3.194355 4.962577 1.955000 8.166171 4.319757 35 H 5.088852 6.145445 3.317595 10.940946 6.150016 36 H 6.893202 8.935767 3.344482 7.700197 8.190606 37 H 6.857832 9.067972 4.065322 5.629714 8.050636 38 H 8.037348 10.262380 5.831534 3.484042 9.058619 39 H 6.591909 8.627333 4.893824 3.489340 7.429239 40 H 5.102160 7.179766 2.528540 5.643155 6.177433 41 H 4.216873 4.530028 4.953495 10.749823 4.598666 42 H 7.157493 6.272613 8.286140 14.944518 7.173649 43 H 6.738408 6.140214 7.440222 14.700187 7.020505 44 H 3.260411 3.963809 4.084835 10.963405 4.120344 45 H 2.509948 4.179082 2.754971 9.207408 3.738196 46 H 5.625041 6.938750 3.005934 9.654478 6.645530 47 H 6.629963 7.919562 3.470361 10.540756 7.734831 48 H 6.094973 6.952543 4.187805 11.337930 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481804 17 C 7.230676 4.806010 4.827233 3.916559 4.667313 18 C 6.670958 4.391136 4.280518 3.673818 4.351483 19 C 10.335347 8.959401 8.936857 8.923734 9.274884 20 C 7.370393 5.364964 5.292840 4.938517 5.488146 21 C 8.349538 6.398518 6.529759 6.144860 6.774796 22 C 9.219723 7.474803 7.595526 7.342146 7.890758 23 C 9.218241 7.666776 7.632422 7.541540 7.939987 24 C 8.339291 6.828878 6.607401 6.601066 6.881242 25 C 7.372570 5.635418 5.354647 5.241003 5.571242 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714725 3.580272 2.535294 3.621696 3.665544 28 C 4.381190 4.715812 3.805695 4.765107 4.657539 29 C 4.703032 5.072919 4.347160 5.118547 5.098353 30 C 4.386481 4.384754 3.844005 4.416999 4.641245 31 C 3.696646 3.103813 2.557418 3.121890 3.619738 32 H 3.128811 4.457660 5.221267 6.625649 7.626155 33 H 1.080463 2.866003 3.582470 4.881408 5.917498 34 H 4.338344 2.647765 1.931232 2.503915 3.102236 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154728 5.766978 5.886570 4.952448 5.664182 37 H 8.592899 6.547742 6.816076 6.306854 7.048664 38 H 10.053784 8.333370 8.555008 8.272097 8.869211 39 H 8.586302 7.286660 6.950402 7.077773 7.223727 40 H 6.827597 5.151521 4.641260 4.617601 4.798657 41 H 3.987644 3.823205 2.730369 3.865651 3.818623 42 H 5.533646 6.119655 5.429922 6.168927 6.062167 43 H 5.039564 5.061269 4.689257 5.087833 5.352311 44 H 2.734936 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054642 4.216479 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486609 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308130 6.777408 27 C 4.880026 7.248859 6.573117 10.557990 7.394236 28 C 6.129724 8.535386 7.921592 11.895698 8.771849 29 C 6.575767 8.987856 8.559758 12.934505 9.560389 30 C 5.868090 8.212976 7.964356 12.740868 9.099208 31 C 4.528526 6.854996 6.612108 11.494061 7.768916 32 H 6.749538 7.925240 7.022341 8.811648 7.094443 33 H 5.745175 7.656552 7.228628 11.258668 8.076328 34 H 2.469006 4.220076 3.205840 7.110675 3.805753 35 H 2.119846 4.263609 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821472 2.743580 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020165 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805948 6.940202 42 H 7.639349 10.053364 9.635627 13.953598 10.630647 43 H 6.506937 8.764956 8.657316 13.625822 9.867032 44 H 3.398059 5.168790 5.020377 9.876403 6.134001 45 H 2.560500 3.945767 3.543683 8.122141 4.482039 46 H 2.769921 4.798401 4.201921 8.595197 5.103470 47 H 2.685974 4.466568 4.389347 9.435874 5.581484 48 H 3.436686 5.699912 5.408049 10.257108 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040910 9.082724 9.042484 7.942131 6.732818 27 C 8.717591 9.627880 9.390104 8.176954 7.091274 28 C 10.097764 11.009900 10.750468 9.516777 8.453467 29 C 10.848425 11.859595 11.726859 10.548779 9.404961 30 C 10.320823 11.430475 11.459390 10.376052 9.145175 31 C 8.966033 10.097982 10.185431 9.152710 7.891705 32 H 7.855141 8.292060 8.021400 7.269324 6.775145 33 H 9.084498 10.038644 10.092011 9.194043 8.147699 34 H 5.126722 6.014291 5.856831 4.743248 3.560519 35 H 6.797679 8.066560 8.396304 7.543769 6.170802 36 H 2.929192 4.245968 5.260075 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282453 9.078476 8.709045 7.443258 6.458477 42 H 11.925480 12.926090 12.765309 11.566978 10.444341 43 H 11.040952 12.202748 12.315646 11.279298 10.015959 44 H 7.088934 8.242574 8.555234 7.784586 6.554363 45 H 5.413261 6.510758 6.810499 6.097371 4.912121 46 H 6.457252 7.444835 7.323621 6.168234 4.937924 47 H 6.777353 7.933150 8.086302 7.122046 5.809940 48 H 7.837638 8.941634 8.944135 7.835765 6.553187 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484464 7.252512 7.258342 33 H 3.142399 3.628087 4.034503 4.052572 3.612983 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759143 4.034348 4.986158 5.041297 4.089311 36 H 7.308598 8.324097 9.605185 10.027072 9.207992 37 H 8.336836 9.153554 10.518939 11.155250 10.503635 38 H 10.057939 10.648546 12.032148 12.851684 12.376167 39 H 8.168868 8.220440 9.508653 10.633652 10.601895 40 H 5.918555 6.160998 7.501530 8.503001 8.335557 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650756 4.733170 5.439840 5.223307 47 H 4.010575 4.727225 5.639677 5.964331 5.413317 48 H 2.673699 3.195871 3.932201 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124184 4.158893 0.000000 34 H 4.436718 4.949124 4.921885 0.000000 35 H 2.822891 7.125382 4.809197 3.502664 0.000000 36 H 7.853020 8.730465 8.587296 5.259497 5.208006 37 H 9.127623 8.313517 9.264150 5.654042 6.806377 38 H 11.028589 9.041820 10.877302 7.036102 8.933874 39 H 9.453497 7.321816 9.464084 5.025937 8.083239 40 H 7.140038 6.421537 7.561758 2.777120 5.630794 41 H 3.363077 5.298589 4.172487 3.177007 4.518752 42 H 3.383904 8.037445 4.816944 6.932151 6.048097 43 H 2.131886 8.047875 4.133099 6.555889 4.557093 44 H 2.787652 5.156053 2.701679 3.637425 2.575941 45 H 4.093569 4.586327 3.795193 2.552130 3.022845 46 H 4.244912 7.387747 6.231202 2.675515 3.059591 47 H 4.434743 8.578287 6.847061 3.910608 2.518632 48 H 3.076740 7.890721 5.746372 3.774055 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710025 2.458076 0.000000 39 H 6.280605 4.949823 4.294459 0.000000 40 H 4.741484 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829804 10.121369 7.384050 5.482529 42 H 11.088495 12.237642 13.923271 11.611204 9.522275 43 H 9.710560 11.139557 13.116389 11.558346 9.249078 44 H 6.064567 7.097539 9.047547 8.299488 6.114829 45 H 4.854261 5.511597 7.327019 6.669290 4.602907 46 H 5.806711 6.889497 8.470139 6.394075 4.056522 47 H 5.354201 6.961443 8.863249 7.540267 5.150420 48 H 6.693286 8.112036 9.929970 8.103298 5.716648 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491730 6.394768 6.057135 4.763914 4.402876 47 H 4.895606 6.878814 5.992313 4.923309 4.823436 48 H 3.557416 5.140406 4.555967 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988974112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 -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 3.11D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000035 -0.000000503 -0.000000542 2 9 0.000000093 0.000000032 -0.000000018 3 9 0.000000563 0.000000889 0.000000433 4 8 -0.000000031 0.000000267 0.000000038 5 7 -0.000000010 0.000000084 0.000000346 6 7 -0.000000393 0.000000014 0.000000442 7 7 -0.000000639 0.000000384 0.000000729 8 7 0.000000103 -0.000000345 -0.000000082 9 7 -0.000000401 -0.000000401 -0.000000027 10 6 -0.000000357 0.000000250 0.000000850 11 6 -0.000000074 0.000000513 0.000000437 12 6 -0.000000356 0.000000052 0.000000298 13 6 0.000000376 0.000000004 -0.000000079 14 6 0.000000093 -0.000000136 -0.000000257 15 6 0.000000551 0.000000029 -0.000000424 16 6 -0.000000127 -0.000000088 -0.000000400 17 6 -0.000000199 -0.000000539 -0.000000391 18 6 -0.000000109 -0.000000390 -0.000000415 19 6 -0.000000273 -0.000000413 0.000000006 20 6 -0.000000144 -0.000000419 -0.000000226 21 6 -0.000000388 -0.000000501 -0.000000416 22 6 -0.000000463 -0.000000541 -0.000000188 23 6 -0.000000343 -0.000000363 -0.000000206 24 6 -0.000000063 -0.000000242 -0.000000135 25 6 -0.000000279 -0.000000138 -0.000000140 26 6 0.000000188 0.000000314 0.000000081 27 6 0.000000286 0.000000566 0.000000221 28 6 0.000000659 0.000000592 0.000000144 29 6 0.000000456 0.000000619 0.000000315 30 6 0.000000318 0.000000404 0.000000095 31 6 0.000000310 0.000000177 0.000000082 32 1 -0.000000437 0.000000314 0.000000878 33 1 -0.000000166 0.000000164 0.000000599 34 1 0.000000027 0.000000089 0.000000078 35 1 0.000000173 -0.000000118 -0.000000311 36 1 -0.000000292 -0.000000729 -0.000000576 37 1 -0.000000474 -0.000000712 -0.000000404 38 1 -0.000000540 -0.000000729 -0.000000266 39 1 -0.000000046 -0.000000067 -0.000000004 40 1 0.000000037 -0.000000062 -0.000000141 41 1 0.000000399 0.000000519 0.000000227 42 1 0.000000605 0.000000738 0.000000250 43 1 0.000000368 0.000000353 0.000000057 44 1 -0.000000168 -0.000000054 0.000000121 45 1 -0.000000227 -0.000000129 0.000000129 46 1 0.000000424 0.000000123 -0.000000343 47 1 0.000000421 -0.000000073 -0.000000559 48 1 0.000000514 0.000000200 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000366 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 0.000000058 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 29 DE= -5.05D-11 DEPred=-4.19D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00290 0.00316 0.00440 0.00785 Eigenvalues --- 0.00998 0.01125 0.01392 0.01550 0.01651 Eigenvalues --- 0.01817 0.01903 0.02007 0.02115 0.02126 Eigenvalues --- 0.02176 0.02187 0.02215 0.02221 0.02231 Eigenvalues --- 0.02232 0.02238 0.02248 0.02264 0.02273 Eigenvalues --- 0.02278 0.02294 0.02299 0.02307 0.02328 Eigenvalues --- 0.02399 0.02509 0.02547 0.03198 0.03501 Eigenvalues --- 0.04339 0.04781 0.04988 0.05126 0.05436 Eigenvalues --- 0.05562 0.05628 0.05968 0.06589 0.06799 Eigenvalues --- 0.07250 0.08296 0.08971 0.09523 0.12684 Eigenvalues --- 0.15478 0.15778 0.15883 0.15978 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16016 0.16062 0.16471 0.17149 0.17482 Eigenvalues --- 0.19170 0.19483 0.20872 0.22027 0.22290 Eigenvalues --- 0.22588 0.22966 0.23407 0.23501 0.23687 Eigenvalues --- 0.24090 0.24570 0.24911 0.24960 0.24995 Eigenvalues --- 0.25072 0.25377 0.25431 0.25859 0.26597 Eigenvalues --- 0.27941 0.28893 0.29528 0.30302 0.30899 Eigenvalues --- 0.32648 0.33722 0.34175 0.34560 0.34709 Eigenvalues --- 0.34740 0.34928 0.34995 0.35048 0.35473 Eigenvalues --- 0.35533 0.35563 0.35586 0.35591 0.35667 Eigenvalues --- 0.35834 0.35932 0.36071 0.36224 0.37122 Eigenvalues --- 0.39185 0.39516 0.40245 0.42332 0.42810 Eigenvalues --- 0.43398 0.44072 0.46080 0.46119 0.46874 Eigenvalues --- 0.47069 0.47207 0.47271 0.47779 0.48110 Eigenvalues --- 0.48475 0.48885 0.50004 0.51723 0.52352 Eigenvalues --- 0.53080 0.53940 0.55556 0.59236 0.60994 Eigenvalues --- 0.66215 0.68911 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.45988455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02163308D-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 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 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0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.659381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973621 7.928333 6.666332 2 9 0 -2.012129 10.806846 2.820619 3 9 0 2.347949 9.408368 -0.072966 4 8 0 1.087470 8.426237 4.446928 5 7 0 1.127585 11.186101 5.097247 6 7 0 2.117626 10.906795 5.974728 7 7 0 2.737385 12.579427 4.591086 8 7 0 -0.487008 7.382602 6.488842 9 7 0 3.761043 4.252702 12.000341 10 6 0 3.055582 11.765494 5.631094 11 6 0 1.519764 12.182397 4.282817 12 6 0 -0.105044 10.428602 5.106127 13 6 0 -0.056466 9.192657 4.168625 14 6 0 -1.346566 8.331805 4.367058 15 6 0 -1.353502 7.107214 3.441442 16 6 0 -1.470712 7.876734 5.798020 17 6 0 -2.190339 7.236059 8.031321 18 6 0 -0.870736 7.019009 7.765158 19 6 0 2.981785 4.723946 11.286721 20 6 0 0.123783 6.437846 8.684456 21 6 0 -0.112221 6.381176 10.061855 22 6 0 0.818526 5.818592 10.917112 23 6 0 2.013397 5.306728 10.403146 24 6 0 2.264189 5.366733 9.030198 25 6 0 1.324701 5.928498 8.182363 26 6 0 0.058025 9.654068 2.719148 27 6 0 1.168265 9.311381 1.951949 28 6 0 1.265873 9.754707 0.644589 29 6 0 0.293971 10.539140 0.050133 30 6 0 -0.818772 10.888922 0.804409 31 6 0 -0.913278 10.444050 2.109432 32 1 0 4.001364 11.812142 6.152050 33 1 0 0.892547 12.581590 3.498825 34 1 0 0.947420 8.008164 5.317037 35 1 0 -2.208145 8.960391 4.131998 36 1 0 -2.740258 7.012048 8.932428 37 1 0 -1.024450 6.795870 10.475535 38 1 0 0.629886 5.780485 11.983615 39 1 0 3.191987 4.971202 8.633529 40 1 0 1.514389 5.970790 7.117112 41 1 0 1.950709 8.702601 2.383687 42 1 0 0.410675 10.865259 -0.976104 43 1 0 -1.614034 11.500552 0.395466 44 1 0 -0.927005 11.085906 4.822154 45 1 0 -0.255370 10.105000 6.135539 46 1 0 -0.463307 6.500790 3.615275 47 1 0 -2.237183 6.493032 3.627222 48 1 0 -1.365111 7.414022 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898960 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233166 4.794041 0.000000 5 N 5.467629 3.896752 5.601850 2.835732 0.000000 6 N 5.938885 5.197429 6.234816 3.090075 1.352097 7 N 7.652118 5.369775 5.653376 4.471241 2.188382 8 N 2.551974 5.244740 7.429538 2.781648 4.360051 9 N 9.344390 12.670976 13.203882 9.034404 10.132119 10 C 7.221275 5.873625 6.212334 4.052944 2.082753 11 C 6.630891 4.062565 5.230102 3.784514 1.345254 12 C 4.112702 3.000598 5.820744 2.422003 1.446810 13 C 4.043124 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701208 3.808738 5.598849 2.951129 5.053197 16 C 1.736481 4.212315 7.169139 2.944775 4.265459 17 C 1.719293 6.319311 9.539101 5.000843 5.934664 18 C 2.540948 6.332373 8.803701 4.101891 5.336262 19 C 8.190419 11.559227 12.303986 8.004884 9.138221 20 C 3.986012 7.618062 9.511223 4.779021 6.035032 21 C 4.702221 8.696648 10.859601 6.094993 7.019384 22 C 6.074580 9.922121 11.662224 6.981077 7.923162 23 C 6.760691 10.195630 11.255413 6.787136 7.968956 24 C 6.291607 9.297343 9.960393 5.634855 7.115125 25 C 4.977276 7.980039 9.017039 4.499829 6.099113 26 C 5.267761 2.371652 3.619395 2.356385 3.024308 27 C 6.425998 3.620209 2.345494 2.648570 3.661848 28 C 7.587512 4.072764 1.343772 4.031680 4.679122 29 C 7.827359 3.614604 2.347897 4.942246 5.156242 30 C 6.911628 2.344343 3.604156 4.792339 4.722825 31 C 5.598141 1.358265 4.058460 3.679462 3.693616 32 H 7.999930 6.947745 6.874791 4.781484 3.124603 33 H 6.828847 3.470854 4.994520 4.266597 2.134850 34 H 4.147473 4.777411 5.742316 0.975443 3.190619 35 H 2.841469 2.273220 6.216140 3.353443 4.124631 36 H 2.455449 7.230828 10.617407 6.063921 6.862328 37 H 4.426259 8.698343 11.378449 6.592602 7.268518 38 H 6.772889 10.779844 12.707259 8.000690 8.768720 39 H 7.115421 9.743074 9.808359 5.821846 7.442581 40 H 4.917054 7.367742 8.013052 3.652583 5.606152 41 H 6.571878 4.508087 2.586707 2.253558 3.769445 42 H 8.859222 4.504276 2.586739 5.984660 6.123928 43 H 7.343908 2.553640 4.504882 5.758809 5.451798 44 H 4.190453 2.293799 6.123860 3.357491 2.075344 45 H 3.522572 3.816738 6.768168 2.733656 2.039459 46 H 4.201013 4.644615 5.473599 2.608429 5.165203 47 H 3.440730 4.394343 6.573736 3.932240 5.958820 48 H 4.593734 3.480182 4.883795 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412297 6.403528 0.000000 9 N 9.126105 11.192823 7.630127 0.000000 10 C 1.317273 1.358438 5.700474 9.874565 0.000000 11 C 2.201627 1.317294 5.650815 11.289977 2.085760 12 C 2.433804 3.601489 3.366884 10.030881 3.471661 13 C 3.305594 4.410702 2.974066 10.015603 4.294548 14 C 4.606062 5.896706 2.478264 10.049566 5.724239 15 C 5.736121 6.928359 3.180141 10.371189 6.777475 16 C 4.699858 6.424959 1.299645 8.886713 5.969728 17 C 6.021831 8.041721 2.302619 7.750645 7.334614 18 C 5.220233 7.349253 1.381459 6.858762 6.519150 19 C 8.197052 10.324720 6.490040 1.156965 9.031886 20 C 5.593706 7.829791 2.467054 5.385128 6.804579 21 C 6.492923 8.744592 3.729576 4.826004 7.658818 22 C 7.211424 9.455661 4.874436 3.504826 8.265111 23 C 7.140204 9.337899 5.087539 2.591577 8.097795 24 C 6.328480 8.482487 4.253387 3.507619 7.288645 25 C 5.503256 7.689461 2.874843 4.829183 6.601170 26 C 4.050936 4.386439 4.434773 11.359034 4.682189 27 C 4.430506 4.484117 5.200338 11.544822 4.808403 28 C 5.519346 5.071414 6.546355 12.862778 5.666706 29 C 6.209807 5.545565 7.213226 13.940852 6.346460 30 C 5.946003 5.462873 6.687086 13.797210 6.251070 31 C 4.933662 4.903650 5.360354 12.570288 5.468104 32 H 2.097515 2.150112 6.315041 9.560617 1.080776 33 H 3.230457 2.143937 6.154092 12.242321 3.145044 34 H 3.194370 4.962603 1.955003 8.166182 4.319780 35 H 5.088854 6.145442 3.317596 10.940950 6.150017 36 H 6.893191 8.935745 3.344482 7.700194 8.190593 37 H 6.857814 9.067948 4.065319 5.629715 8.050617 38 H 8.037360 10.262390 5.831532 3.484042 9.058634 39 H 6.592021 8.627462 4.893826 3.489340 7.429376 40 H 5.102262 7.179875 2.528542 5.643156 6.177549 41 H 4.216860 4.530039 4.953500 10.749835 4.598664 42 H 7.157477 6.272604 8.286142 14.944531 7.173634 43 H 6.738397 6.140199 7.440224 14.700201 7.020492 44 H 3.260412 3.963805 4.084839 10.963432 4.120342 45 H 2.509949 4.179080 2.754982 9.207436 3.738195 46 H 5.625044 6.938766 3.005918 9.654449 6.645541 47 H 6.629966 7.919569 3.470349 10.540727 7.734838 48 H 6.094969 6.952548 4.187795 11.337907 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801042 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527187 1.506703 2.481805 17 C 7.230658 4.805991 4.827226 3.916559 4.667321 18 C 6.670964 4.391134 4.280517 3.673817 4.351478 19 C 10.335408 8.959428 8.936869 8.923733 9.274863 20 C 7.370418 5.364973 5.292845 4.938516 5.488135 21 C 8.349540 6.398511 6.529754 6.144858 6.774790 22 C 9.219741 7.474806 7.595525 7.342144 7.890748 23 C 9.218293 7.666799 7.632433 7.541539 7.939968 24 C 8.339368 6.828917 6.607421 6.601066 6.881217 25 C 7.372636 5.635454 5.354666 5.241003 5.571219 26 C 3.312731 2.514789 1.525449 2.537097 3.000098 27 C 3.714731 3.580270 2.535294 3.621698 3.665549 28 C 4.381192 4.715811 3.805695 4.765109 4.657546 29 C 4.703028 5.072918 4.347160 5.118547 5.098358 30 C 4.386473 4.384755 3.844005 4.416999 4.641249 31 C 3.696640 3.103813 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221271 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881406 5.917502 34 H 4.338364 2.647769 1.931233 2.503912 3.102227 35 H 4.929643 2.743648 2.164489 1.092104 2.154425 36 H 8.154703 5.766955 5.886562 4.952448 5.664193 37 H 8.592872 6.547716 6.816061 6.306849 7.048665 38 H 10.053788 8.333364 8.555003 8.272095 8.869203 39 H 8.586405 7.286713 6.950431 7.077775 7.223696 40 H 6.827687 5.151574 4.641292 4.617603 4.798626 41 H 3.987654 3.823203 2.730369 3.865653 3.818628 42 H 5.533641 6.119654 5.429922 6.168927 6.062172 43 H 5.039554 5.061270 4.689257 5.087833 5.352314 44 H 2.734932 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177311 2.731750 4.177413 46 H 6.054654 4.216479 2.778105 2.167473 1.091062 47 H 6.849330 4.714009 3.512352 2.172934 1.092074 48 H 5.884432 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793557 24 C 5.540448 4.933047 3.762724 2.453572 2.418296 25 C 4.158732 3.753404 2.486608 3.719396 1.397762 26 C 3.869807 6.254686 5.767873 10.308142 6.777412 27 C 4.880028 7.248858 6.573119 10.558001 7.394241 28 C 6.129725 8.535385 7.921594 11.895709 8.771853 29 C 6.575767 8.987852 8.559759 12.934517 9.560393 30 C 5.868087 8.212969 7.964355 12.740880 9.099211 31 C 4.528523 6.854988 6.612106 11.494074 7.768919 32 H 6.749548 7.925238 7.022365 8.811749 7.094490 33 H 5.745169 7.656527 7.228629 11.258721 8.076346 34 H 2.469004 4.220073 3.205841 7.110686 3.805758 35 H 2.119846 4.263609 4.330991 9.801679 5.703157 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821469 2.743583 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670836 3.401869 39 H 6.182475 5.870406 4.631771 2.672967 3.401105 40 H 3.779346 4.020161 2.684687 4.592767 2.146740 41 H 4.903657 7.155054 6.305178 9.805959 6.940207 42 H 7.639349 10.053361 9.635627 13.953609 10.630650 43 H 6.506934 8.764948 8.657314 13.625835 9.867034 44 H 3.398047 5.168761 5.020368 9.876426 6.134004 45 H 2.560498 3.945747 3.543681 8.122166 4.482048 46 H 2.769921 4.798408 4.201914 8.595169 5.103454 47 H 2.685977 4.466584 4.389344 9.435848 5.581472 48 H 3.436686 5.699920 5.408045 10.257086 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082723 9.042493 7.942150 6.732835 27 C 8.717586 9.627878 9.390113 8.176973 7.091292 28 C 10.097760 11.009898 10.750477 9.516795 8.453483 29 C 10.848420 11.859594 11.726868 10.548796 9.404977 30 C 10.320818 11.430475 11.459399 10.376069 9.145189 31 C 8.966028 10.097981 10.185440 9.152728 7.891720 32 H 7.855161 8.292100 8.021487 7.269443 6.775247 33 H 9.084495 10.038655 10.092055 9.194109 8.147755 34 H 5.126717 6.014290 5.856840 4.743269 3.560540 35 H 6.797680 8.066562 8.396307 7.543773 6.170806 36 H 2.929194 4.245968 5.260072 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282449 9.078474 8.709054 7.443278 6.458497 42 H 11.925475 12.926089 12.765317 11.566995 10.444356 43 H 11.040948 12.202748 12.315656 11.279315 10.015973 44 H 7.088922 8.242572 8.555252 7.784619 6.554391 45 H 5.413253 6.510759 6.810521 6.097409 4.912157 46 H 6.457241 7.444819 7.323595 6.168202 4.937893 47 H 6.777350 7.933141 8.086279 7.122011 5.809908 48 H 7.837631 8.941623 8.944116 7.835741 6.553165 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656150 5.649877 6.484450 7.252496 7.258327 33 H 3.142405 3.628101 4.034515 4.052576 3.612979 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759141 4.034346 4.986157 5.041294 4.089307 36 H 7.308592 8.324096 9.605183 10.027067 9.207983 37 H 8.336821 9.153541 10.518926 11.155236 10.503621 38 H 10.057934 10.648540 12.032142 12.851678 12.376162 39 H 8.168896 8.220469 9.508680 10.633678 10.601920 40 H 5.918583 6.161027 7.501556 8.503025 8.335579 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972049 4.902332 4.955998 4.024027 45 H 3.460244 4.489877 5.708540 6.125554 5.417832 46 H 3.319337 3.650767 4.733182 5.439850 5.223315 47 H 4.010577 4.727230 5.639683 5.964335 5.413318 48 H 2.673701 3.195874 3.932206 4.244274 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436718 4.949149 4.921903 0.000000 35 H 2.822888 7.125385 4.809187 3.502662 0.000000 36 H 7.853010 8.730457 8.587265 5.259493 5.208005 37 H 9.127609 8.313502 9.264119 5.654028 6.806375 38 H 11.028585 9.041842 10.877301 7.036096 8.933875 39 H 9.453523 7.321973 9.464175 5.025967 8.083244 40 H 7.140061 6.421665 7.561836 2.777160 5.630798 41 H 3.363077 5.298584 4.172505 3.177007 4.518752 42 H 3.383904 8.037427 4.816948 6.932150 6.048094 43 H 2.131886 8.047860 4.133090 6.555889 4.557089 44 H 2.787656 5.156051 2.701673 3.637427 2.575937 45 H 4.093572 4.586327 3.795190 2.552130 3.022853 46 H 4.244919 7.387759 6.231214 2.675504 3.059592 47 H 4.434744 8.578296 6.847060 3.910601 2.518631 48 H 3.076744 7.890722 5.746376 3.774045 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317737 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741477 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829790 10.121362 7.384079 5.482561 42 H 11.088491 12.237628 13.923265 11.611229 9.522298 43 H 9.710550 11.139544 13.116385 11.558371 9.249099 44 H 6.064533 7.097508 9.047537 8.299535 6.114871 45 H 4.854236 5.511569 7.327012 6.669341 4.602958 46 H 5.806721 6.889494 8.470126 6.394035 4.056482 47 H 5.354220 6.961452 8.863246 7.540223 5.150375 48 H 6.693296 8.112035 9.929961 8.103268 5.716620 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498834 0.000000 45 H 4.572735 7.183111 6.061516 1.771511 0.000000 46 H 3.491741 6.394778 6.057141 4.763913 4.402875 47 H 4.895612 6.878817 5.992313 4.923304 4.823438 48 H 3.557417 5.140411 4.555972 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981532970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 4.00D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2446 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3137 1662. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000243 -0.000000571 -0.000000514 2 9 0.000000139 0.000000072 -0.000000031 3 9 0.000000649 0.000000810 0.000000344 4 8 0.000000177 0.000000140 0.000000157 5 7 -0.000000053 -0.000000129 0.000000585 6 7 -0.000000724 0.000000563 0.000000395 7 7 0.000000125 0.000000447 0.000000717 8 7 -0.000000081 -0.000000009 -0.000000226 9 7 -0.000000313 -0.000000348 0.000000042 10 6 -0.000000326 0.000000042 0.000000689 11 6 -0.000000610 0.000000070 0.000000809 12 6 0.000000003 0.000000149 0.000000156 13 6 -0.000000035 0.000000124 0.000000008 14 6 0.000000156 0.000000045 -0.000000286 15 6 0.000000413 0.000000048 -0.000000367 16 6 0.000000303 -0.000000379 -0.000000152 17 6 -0.000000267 -0.000000728 -0.000000490 18 6 -0.000000086 -0.000000283 -0.000000535 19 6 -0.000000697 -0.000000218 -0.000000395 20 6 -0.000000258 -0.000000420 -0.000000255 21 6 -0.000000376 -0.000000694 -0.000000145 22 6 -0.000000281 -0.000000733 -0.000000311 23 6 -0.000000222 -0.000000393 -0.000000091 24 6 -0.000000072 -0.000000132 0.000000169 25 6 0.000000033 -0.000000193 -0.000000191 26 6 0.000000233 0.000000263 0.000000107 27 6 0.000000366 0.000000447 0.000000208 28 6 0.000000479 0.000000656 0.000000267 29 6 0.000000518 0.000000613 0.000000219 30 6 0.000000368 0.000000437 0.000000131 31 6 0.000000204 0.000000229 0.000000051 32 1 -0.000000414 0.000000324 0.000000838 33 1 -0.000000209 0.000000362 0.000000428 34 1 0.000000104 0.000000074 -0.000000002 35 1 0.000000117 -0.000000129 -0.000000295 36 1 -0.000000321 -0.000000761 -0.000000574 37 1 -0.000000533 -0.000000799 -0.000000395 38 1 -0.000000619 -0.000000763 -0.000000345 39 1 -0.000000042 0.000000088 -0.000000022 40 1 0.000000089 0.000000029 -0.000000128 41 1 0.000000367 0.000000495 0.000000209 42 1 0.000000596 0.000000746 0.000000272 43 1 0.000000363 0.000000390 0.000000090 44 1 -0.000000214 -0.000000071 0.000000124 45 1 -0.000000261 -0.000000158 0.000000002 46 1 0.000000466 0.000000126 -0.000000329 47 1 0.000000464 -0.000000063 -0.000000568 48 1 0.000000524 0.000000185 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000838 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001029 RMS 0.000000193 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 30 DE= 4.59D-11 DEPred=-1.66D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00023 0.00286 0.00322 0.00556 0.00787 Eigenvalues --- 0.01028 0.01146 0.01437 0.01600 0.01655 Eigenvalues --- 0.01828 0.01913 0.02003 0.02121 0.02134 Eigenvalues --- 0.02176 0.02187 0.02218 0.02229 0.02231 Eigenvalues --- 0.02234 0.02238 0.02248 0.02264 0.02275 Eigenvalues --- 0.02287 0.02295 0.02303 0.02327 0.02335 Eigenvalues --- 0.02431 0.02510 0.02566 0.03205 0.03516 Eigenvalues --- 0.04386 0.04758 0.05122 0.05316 0.05452 Eigenvalues --- 0.05613 0.05814 0.06037 0.06630 0.06879 Eigenvalues --- 0.07672 0.08318 0.09008 0.09550 0.12751 Eigenvalues --- 0.15645 0.15843 0.15882 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16024 0.16067 0.16522 0.17439 0.17898 Eigenvalues --- 0.19229 0.19881 0.21215 0.22032 0.22320 Eigenvalues --- 0.22950 0.23102 0.23467 0.23534 0.23840 Eigenvalues --- 0.24154 0.24635 0.24920 0.24993 0.25001 Eigenvalues --- 0.25149 0.25464 0.25856 0.26643 0.26913 Eigenvalues --- 0.28200 0.29278 0.29529 0.30371 0.30906 Eigenvalues --- 0.32680 0.33831 0.34348 0.34585 0.34724 Eigenvalues --- 0.34807 0.34997 0.35061 0.35214 0.35474 Eigenvalues --- 0.35533 0.35569 0.35594 0.35607 0.35678 Eigenvalues --- 0.35917 0.35937 0.36079 0.36290 0.37851 Eigenvalues --- 0.39238 0.39680 0.40761 0.42405 0.42812 Eigenvalues --- 0.43404 0.44133 0.46090 0.46239 0.46910 Eigenvalues --- 0.47098 0.47232 0.47277 0.47857 0.48148 Eigenvalues --- 0.48511 0.48963 0.50150 0.51721 0.52387 Eigenvalues --- 0.53144 0.53962 0.55739 0.59602 0.62457 Eigenvalues --- 0.66578 0.77246 1.30868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.13319661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15546 0.84454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61524 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 0.00000 -0.00000 0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 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A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 -0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A43 2.11106 0.00000 -0.00000 0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 -0.00000 0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 0.00000 2.09622 A59 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 -0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 0.00000 2.08249 A65 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 0.00000 -0.00000 2.06994 A73 2.07428 0.00000 -0.00000 0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 0.00000 2.13897 A75 2.06270 -0.00000 -0.00000 0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 0.00000 2.12377 A80 2.08056 0.00000 -0.00000 0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 -0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 -0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 0.00000 -0.00000 0.00000 -0.00000 -3.11260 D5 1.22825 0.00000 -0.00001 0.00000 -0.00000 1.22824 D6 -0.88292 -0.00000 -0.00001 0.00000 -0.00001 -0.88293 D7 -2.97944 0.00000 -0.00001 0.00000 -0.00001 -2.97945 D8 0.00212 -0.00000 -0.00000 0.00000 -0.00000 0.00212 D9 3.11345 -0.00000 -0.00001 0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 -0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 0.00000 -0.00000 0.00000 -3.13791 D12 -3.11111 0.00000 0.00001 -0.00000 0.00001 -3.11111 D13 0.03751 0.00000 0.00001 -0.00000 0.00001 0.03752 D14 -1.57937 0.00000 -0.00000 0.00000 -0.00000 -1.57937 D15 2.56105 0.00000 -0.00000 0.00000 -0.00000 2.56105 D16 0.51957 -0.00000 -0.00000 0.00000 -0.00000 0.51957 D17 1.52508 -0.00000 -0.00001 0.00000 -0.00001 1.52508 D18 -0.61768 -0.00000 -0.00001 0.00000 -0.00001 -0.61769 D19 -2.65917 -0.00000 -0.00001 0.00000 -0.00001 -2.65917 D20 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D21 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D22 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D24 0.00294 -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 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.449512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928308 6.666324 2 9 0 -2.012127 10.806858 2.820625 3 9 0 2.347936 9.408358 -0.072972 4 8 0 1.087464 8.426231 4.446924 5 7 0 1.127596 11.186090 5.097252 6 7 0 2.117632 10.906775 5.974735 7 7 0 2.737413 12.579396 4.591089 8 7 0 -0.487011 7.382609 6.488843 9 7 0 3.761057 4.252742 12.000348 10 6 0 3.055598 11.765463 5.631100 11 6 0 1.519788 12.182378 4.282819 12 6 0 -0.105040 10.428600 5.106128 13 6 0 -0.056469 9.192657 4.168625 14 6 0 -1.346573 8.331810 4.367058 15 6 0 -1.353517 7.107223 3.441437 16 6 0 -1.470718 7.876732 5.798018 17 6 0 -2.190349 7.236033 8.031311 18 6 0 -0.870741 7.019002 7.765155 19 6 0 2.981795 4.723978 11.286726 20 6 0 0.123781 6.437848 8.684455 21 6 0 -0.112236 6.381153 10.061850 22 6 0 0.818514 5.818578 10.917110 23 6 0 2.013403 5.306749 10.403149 24 6 0 2.264209 5.366780 9.030204 25 6 0 1.324717 5.928535 8.182368 26 6 0 0.058021 9.654069 2.719148 27 6 0 1.168257 9.311376 1.951946 28 6 0 1.265864 9.754702 0.644586 29 6 0 0.293966 10.539142 0.050134 30 6 0 -0.818773 10.888930 0.804413 31 6 0 -0.913279 10.444057 2.109435 32 1 0 4.001380 11.812102 6.152058 33 1 0 0.892576 12.581577 3.498826 34 1 0 0.947415 8.008162 5.317035 35 1 0 -2.208150 8.960401 4.132004 36 1 0 -2.740269 7.012010 8.932415 37 1 0 -1.024480 6.795819 10.475527 38 1 0 0.629864 5.780452 11.983610 39 1 0 3.192020 4.971276 8.633540 40 1 0 1.514415 5.970846 7.117120 41 1 0 1.950699 8.702591 2.383681 42 1 0 0.410669 10.865262 -0.976104 43 1 0 -1.614032 11.500566 0.395472 44 1 0 -0.926995 11.085912 4.822156 45 1 0 -0.255369 10.104998 6.135540 46 1 0 -0.463324 6.500795 3.615264 47 1 0 -2.237200 6.493043 3.627218 48 1 0 -1.365130 7.414035 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898974 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233166 4.794040 0.000000 5 N 5.467650 3.896755 5.601855 2.835729 0.000000 6 N 5.938901 5.197432 6.234826 3.090074 1.352097 7 N 7.652141 5.369782 5.653374 4.471230 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360039 9 N 9.344391 12.670967 13.203877 9.034397 10.132086 10 C 7.221292 5.873629 6.212340 4.052937 2.082753 11 C 6.630915 4.062571 5.230099 3.784505 1.345253 12 C 4.112724 3.000597 5.820745 2.422003 1.446810 13 C 4.043132 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875562 2.437176 3.847285 15 C 3.701195 3.808737 5.598844 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944774 4.265460 17 C 1.719293 6.319320 9.539100 5.000846 5.934678 18 C 2.540948 6.332376 8.803700 4.101891 5.336260 19 C 8.190419 11.559219 12.303981 8.004878 9.138191 20 C 3.986013 7.618061 9.511221 4.779019 6.035020 21 C 4.702220 8.696654 10.859606 6.095000 7.019390 22 C 6.074580 9.922123 11.662228 6.981081 7.923160 23 C 6.760692 10.195625 11.255409 6.787132 7.968930 24 C 6.291608 9.297331 9.960381 5.634841 7.115080 25 C 4.977277 7.980028 9.017028 4.499813 6.099072 26 C 5.267767 2.371652 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031679 4.679126 29 C 7.827364 3.614604 2.347897 4.942246 5.156246 30 C 6.911636 2.344343 3.604156 4.792339 4.722830 31 C 5.598150 1.358265 4.058460 3.679462 3.693620 32 H 7.999946 6.947750 6.874799 4.781477 3.124604 33 H 6.828875 3.470862 4.994510 4.266588 2.134850 34 H 4.147478 4.777411 5.742316 0.975443 3.190610 35 H 2.841471 2.273223 6.216141 3.353443 4.124632 36 H 2.455449 7.230839 10.617406 6.063925 6.862346 37 H 4.426257 8.698356 11.378461 6.592617 7.268545 38 H 6.772888 10.779850 12.707268 8.000699 8.768728 39 H 7.115423 9.743056 9.808339 5.821823 7.442519 40 H 4.917056 7.367725 8.013031 3.652554 5.606091 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859226 4.504276 2.586739 5.984659 6.123933 43 H 7.343917 2.553640 4.504882 5.758808 5.451802 44 H 4.190482 2.293798 6.123858 3.357491 2.075345 45 H 3.522594 3.816735 6.768170 2.733658 2.039459 46 H 4.201001 4.644613 5.473591 2.608429 5.165201 47 H 3.440709 4.394343 6.573731 3.932241 5.958819 48 H 4.593722 3.480179 4.883791 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403513 0.000000 9 N 9.126063 11.192772 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874511 0.000000 11 C 2.201627 1.317294 5.650802 11.289937 2.085760 12 C 2.433804 3.601489 3.366878 10.030862 3.471661 13 C 3.305595 4.410698 2.974063 10.015596 4.294546 14 C 4.606060 5.896704 2.478265 10.049567 5.724236 15 C 5.736120 6.928354 3.180150 10.371204 6.777471 16 C 4.699856 6.424958 1.299644 8.886713 5.969725 17 C 6.021840 8.041735 2.302619 7.750646 7.334624 18 C 5.220226 7.349248 1.381459 6.858762 6.519142 19 C 8.197012 10.324673 6.490040 1.156965 9.031836 20 C 5.593687 7.829772 2.467054 5.385128 6.804558 21 C 6.492926 8.744596 3.729578 4.826003 7.658819 22 C 7.211417 9.455653 4.874437 3.504826 8.265100 23 C 7.140169 9.337860 5.087540 2.591577 8.097753 24 C 6.328422 8.482423 4.253386 3.507619 7.288576 25 C 5.503203 7.689405 2.874842 4.829183 6.601110 26 C 4.050941 4.386438 4.434771 11.359027 4.682191 27 C 4.430513 4.484114 5.200335 11.544816 4.808406 28 C 5.519354 5.071414 6.546353 12.862772 5.666712 29 C 6.209816 5.545569 7.213224 13.940845 6.346468 30 C 5.946009 5.462879 6.687085 13.797203 6.251077 31 C 4.933667 4.903654 5.360352 12.570280 5.468109 32 H 2.097514 2.150112 6.315021 9.560554 1.080776 33 H 3.230457 2.143937 6.154083 12.242286 3.145044 34 H 3.194360 4.962587 1.955001 8.166176 4.319766 35 H 5.088853 6.145443 3.317595 10.940947 6.150016 36 H 6.893205 8.935765 3.344482 7.700196 8.190608 37 H 6.857839 9.067977 4.065322 5.629714 8.050643 38 H 8.037365 10.262397 5.831534 3.484041 9.058638 39 H 6.591942 8.627373 4.893825 3.489340 7.429281 40 H 5.102187 7.179797 2.528539 5.643155 6.177465 41 H 4.216867 4.530032 4.953497 10.749829 4.598665 42 H 7.157486 6.272609 8.286141 14.944525 7.173643 43 H 6.738404 6.140207 7.440223 14.700193 7.020500 44 H 3.260411 3.963808 4.084836 10.963415 4.120343 45 H 2.509948 4.179081 2.754974 9.207418 3.738195 46 H 5.625042 6.938757 3.005929 9.654469 6.645535 47 H 6.629964 7.919565 3.470358 10.540746 7.734834 48 H 6.094971 6.952544 4.187802 11.337923 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481805 17 C 7.230674 4.806006 4.827231 3.916559 4.667314 18 C 6.670963 4.391136 4.280518 3.673818 4.351481 19 C 10.335372 8.959412 8.936862 8.923734 9.274877 20 C 7.370405 5.364969 5.292843 4.938517 5.488142 21 C 8.349546 6.398520 6.529760 6.144860 6.774793 22 C 9.219737 7.474809 7.595528 7.342146 7.890754 23 C 9.218263 7.666785 7.632427 7.541540 7.939981 24 C 8.339317 6.828890 6.607407 6.601066 6.881235 25 C 7.372591 5.635428 5.354652 5.241002 5.571235 26 C 3.312730 2.514789 1.525449 2.537097 3.000095 27 C 3.714727 3.580271 2.535294 3.621696 3.665545 28 C 4.381190 4.715811 3.805695 4.765108 4.657541 29 C 4.703030 5.072919 4.347160 5.118547 5.098354 30 C 4.386477 4.384755 3.844005 4.416999 4.641246 31 C 3.696643 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221269 6.625652 7.626158 33 H 1.080463 2.866002 3.582471 4.881407 5.917498 34 H 4.338352 2.647766 1.931232 2.503914 3.102233 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154725 5.766974 5.886569 4.952448 5.664184 37 H 8.592901 6.547741 6.816075 6.306853 7.048663 38 H 10.053796 8.333374 8.555010 8.272097 8.869207 39 H 8.586334 7.286674 6.950410 7.077773 7.223718 40 H 6.827622 5.151533 4.641267 4.617601 4.798648 41 H 3.987647 3.823204 2.730369 3.865652 3.818624 42 H 5.533643 6.119655 5.429922 6.168927 6.062168 43 H 5.039560 5.061270 4.689257 5.087833 5.352311 44 H 2.734935 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054647 4.216480 2.778104 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308136 6.777411 27 C 4.880027 7.248859 6.573118 10.557995 7.394239 28 C 6.129724 8.535386 7.921593 11.895704 8.771851 29 C 6.575767 8.987855 8.559759 12.934511 9.560391 30 C 5.868089 8.212974 7.964356 12.740873 9.099209 31 C 4.528525 6.854994 6.612108 11.494067 7.768918 32 H 6.749543 7.925245 7.022354 8.811690 7.094464 33 H 5.745173 7.656546 7.228630 11.258690 8.076336 34 H 2.469005 4.220076 3.205841 7.110681 3.805756 35 H 2.119846 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805954 6.940204 42 H 7.639349 10.053364 9.635628 13.953604 10.630649 43 H 6.506936 8.764954 8.657316 13.625828 9.867033 44 H 3.398054 5.168782 5.020374 9.876412 6.134002 45 H 2.560500 3.945765 3.543684 8.122151 4.482044 46 H 2.769921 4.798402 4.201918 8.595188 5.103464 47 H 2.685975 4.466572 4.389346 9.435866 5.581480 48 H 3.436686 5.699914 5.408048 10.257101 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040911 9.082727 9.042488 7.942137 6.732823 27 C 8.717592 9.627882 9.390109 8.176961 7.091280 28 C 10.097766 11.009902 10.750473 9.516783 8.453472 29 C 10.848426 11.859597 11.726864 10.548784 9.404966 30 C 10.320824 11.430478 11.459394 10.376057 9.145179 31 C 8.966034 10.097984 10.185435 9.152716 7.891709 32 H 7.855159 8.292086 8.021437 7.269365 6.775179 33 H 9.084503 10.038654 10.092030 9.194064 8.147717 34 H 5.126723 6.014294 5.856835 4.743255 3.560525 35 H 6.797680 8.066561 8.396306 7.543770 6.170803 36 H 2.929191 4.245967 5.260074 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282455 9.078479 8.709049 7.443265 6.458483 42 H 11.925481 12.926093 12.765313 11.566983 10.444346 43 H 11.040953 12.202751 12.315651 11.279303 10.015963 44 H 7.088934 8.242576 8.555241 7.784595 6.554370 45 H 5.413264 6.510763 6.810507 6.097382 4.912130 46 H 6.457248 7.444829 7.323613 6.168225 4.937915 47 H 6.777350 7.933146 8.086295 7.122036 5.809932 48 H 7.837635 8.941630 8.944129 7.835758 6.553180 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649881 6.484458 7.252505 7.258336 33 H 3.142401 3.628092 4.034507 4.052573 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308597 8.324097 9.605185 10.027071 9.207990 37 H 8.336835 9.153554 10.518938 11.155249 10.503634 38 H 10.057941 10.648548 12.032150 12.851686 12.376169 39 H 8.168876 8.220448 9.508661 10.633659 10.601902 40 H 5.918562 6.161005 7.501536 8.503006 8.335561 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319332 3.650760 4.733174 5.439843 5.223310 47 H 4.010575 4.727227 5.639679 5.964331 5.413316 48 H 2.673699 3.195871 3.932202 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949134 4.921892 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853017 8.730470 8.587289 5.259496 5.208006 37 H 9.127622 8.313528 9.264149 5.654041 6.806377 38 H 11.028592 9.041844 10.877311 7.036104 8.933875 39 H 9.453504 7.321865 9.464112 5.025945 8.083241 40 H 7.140043 6.421574 7.561779 2.777129 5.630794 41 H 3.363077 5.298587 4.172494 3.177007 4.518752 42 H 3.383904 8.037437 4.816945 6.932150 6.048096 43 H 2.131886 8.047869 4.133095 6.555889 4.557091 44 H 2.787655 5.156052 2.701677 3.637425 2.575940 45 H 4.093571 4.586327 3.795192 2.552129 3.022849 46 H 4.244915 7.387753 6.231207 2.675512 3.059592 47 H 4.434742 8.578291 6.847060 3.910606 2.518631 48 H 3.076740 7.890721 5.746372 3.774051 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829803 10.121370 7.384058 5.482537 42 H 11.088494 12.237641 13.923273 11.611211 9.522280 43 H 9.710558 11.139556 13.116391 11.558353 9.249082 44 H 6.064558 7.097534 9.047549 8.299500 6.114837 45 H 4.854257 5.511595 7.327023 6.669302 4.602917 46 H 5.806712 6.889495 8.470134 6.394064 4.056512 47 H 5.354205 6.961443 8.863246 7.540256 5.150409 48 H 6.693287 8.112034 9.929966 8.103289 5.716640 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183111 6.061514 1.771511 0.000000 46 H 3.491734 6.394771 6.057137 4.763914 4.402876 47 H 4.895608 6.878814 5.992312 4.923307 4.823437 48 H 3.557416 5.140407 4.555968 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985004772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000523 -0.000000537 2 9 0.000000122 0.000000031 -0.000000016 3 9 0.000000606 0.000000862 0.000000389 4 8 0.000000097 0.000000192 0.000000107 5 7 -0.000000218 -0.000000031 0.000000300 6 7 -0.000000373 0.000000250 0.000000565 7 7 -0.000000405 0.000000330 0.000000798 8 7 0.000000004 -0.000000233 -0.000000221 9 7 -0.000000371 -0.000000384 -0.000000007 10 6 -0.000000290 0.000000236 0.000000685 11 6 -0.000000170 0.000000429 0.000000643 12 6 -0.000000245 -0.000000040 0.000000162 13 6 0.000000143 0.000000076 -0.000000034 14 6 0.000000185 -0.000000026 -0.000000218 15 6 0.000000451 0.000000037 -0.000000386 16 6 -0.000000051 -0.000000227 -0.000000368 17 6 -0.000000208 -0.000000562 -0.000000456 18 6 -0.000000144 -0.000000401 -0.000000311 19 6 -0.000000460 -0.000000332 -0.000000156 20 6 -0.000000176 -0.000000400 -0.000000277 21 6 -0.000000357 -0.000000601 -0.000000302 22 6 -0.000000357 -0.000000590 -0.000000272 23 6 -0.000000289 -0.000000378 -0.000000153 24 6 -0.000000138 -0.000000214 -0.000000005 25 6 -0.000000111 -0.000000177 -0.000000124 26 6 0.000000195 0.000000309 0.000000078 27 6 0.000000358 0.000000502 0.000000211 28 6 0.000000558 0.000000626 0.000000218 29 6 0.000000499 0.000000619 0.000000238 30 6 0.000000348 0.000000400 0.000000127 31 6 0.000000248 0.000000230 0.000000075 32 1 -0.000000457 0.000000321 0.000000858 33 1 -0.000000187 0.000000246 0.000000533 34 1 0.000000084 0.000000081 0.000000045 35 1 0.000000139 -0.000000103 -0.000000308 36 1 -0.000000296 -0.000000716 -0.000000575 37 1 -0.000000482 -0.000000703 -0.000000380 38 1 -0.000000556 -0.000000706 -0.000000296 39 1 -0.000000061 -0.000000043 -0.000000017 40 1 0.000000050 -0.000000061 -0.000000153 41 1 0.000000388 0.000000527 0.000000225 42 1 0.000000600 0.000000740 0.000000268 43 1 0.000000354 0.000000361 0.000000073 44 1 -0.000000193 -0.000000038 0.000000099 45 1 -0.000000246 -0.000000149 0.000000116 46 1 0.000000452 0.000000130 -0.000000336 47 1 0.000000448 -0.000000075 -0.000000565 48 1 0.000000525 0.000000179 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000360 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 0.000000024 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 31 DE= -9.55D-12 DEPred=-8.45D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00285 0.00315 0.00394 0.00761 Eigenvalues --- 0.00996 0.01090 0.01202 0.01447 0.01647 Eigenvalues --- 0.01820 0.01900 0.02005 0.02116 0.02126 Eigenvalues --- 0.02176 0.02187 0.02217 0.02224 0.02225 Eigenvalues --- 0.02232 0.02233 0.02241 0.02249 0.02264 Eigenvalues --- 0.02277 0.02292 0.02300 0.02304 0.02325 Eigenvalues --- 0.02410 0.02512 0.02557 0.03189 0.03503 Eigenvalues --- 0.03953 0.04729 0.04948 0.05081 0.05367 Eigenvalues --- 0.05575 0.05635 0.05980 0.06458 0.06590 Eigenvalues --- 0.07283 0.08299 0.08747 0.09418 0.12459 Eigenvalues --- 0.14968 0.15788 0.15861 0.15905 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16015 0.16060 0.16509 0.17079 0.17523 Eigenvalues --- 0.18450 0.19517 0.21007 0.21478 0.22034 Eigenvalues --- 0.22448 0.22976 0.23167 0.23530 0.23695 Eigenvalues --- 0.24037 0.24621 0.24816 0.24987 0.25007 Eigenvalues --- 0.25059 0.25105 0.25801 0.25835 0.26177 Eigenvalues --- 0.27815 0.28935 0.29542 0.30124 0.30951 Eigenvalues --- 0.32510 0.33147 0.34211 0.34219 0.34597 Eigenvalues --- 0.34728 0.34809 0.34971 0.35056 0.35466 Eigenvalues --- 0.35531 0.35545 0.35566 0.35590 0.35653 Eigenvalues --- 0.35830 0.35870 0.36061 0.36162 0.36742 Eigenvalues --- 0.39152 0.39419 0.40173 0.42234 0.42810 Eigenvalues --- 0.43385 0.44002 0.45127 0.46097 0.46907 Eigenvalues --- 0.47079 0.47214 0.47257 0.47574 0.48130 Eigenvalues --- 0.48397 0.48776 0.49885 0.51748 0.52316 Eigenvalues --- 0.53084 0.53956 0.55501 0.59307 0.61827 Eigenvalues --- 0.65770 0.72910 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.57829818D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96598 0.03402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.164161D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973633 7.928306 6.666322 2 9 0 -2.012126 10.806859 2.820627 3 9 0 2.347935 9.408359 -0.072974 4 8 0 1.087463 8.426229 4.446922 5 7 0 1.127596 11.186087 5.097253 6 7 0 2.117631 10.906773 5.974738 7 7 0 2.737414 12.579394 4.591093 8 7 0 -0.487011 7.382607 6.488841 9 7 0 3.761058 4.252747 12.000349 10 6 0 3.055598 11.765460 5.631104 11 6 0 1.519789 12.182377 4.282822 12 6 0 -0.105040 10.428598 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346573 8.331809 4.367057 15 6 0 -1.353518 7.107222 3.441435 16 6 0 -1.470718 7.876730 5.798017 17 6 0 -2.190349 7.236032 8.031310 18 6 0 -0.870741 7.019002 7.765153 19 6 0 2.981796 4.723982 11.286727 20 6 0 0.123782 6.437848 8.684454 21 6 0 -0.112235 6.381157 10.061850 22 6 0 0.818516 5.818583 10.917110 23 6 0 2.013404 5.306752 10.403149 24 6 0 2.264208 5.366779 9.030204 25 6 0 1.324716 5.928533 8.182367 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168256 9.311375 1.951945 28 6 0 1.265863 9.754703 0.644585 29 6 0 0.293965 10.539144 0.050134 30 6 0 -0.818773 10.888932 0.804414 31 6 0 -0.913279 10.444058 2.109436 32 1 0 4.001380 11.812099 6.152063 33 1 0 0.892578 12.581577 3.498829 34 1 0 0.947415 8.008160 5.317034 35 1 0 -2.208150 8.960400 4.132002 36 1 0 -2.740269 7.012011 8.932414 37 1 0 -1.024477 6.795825 10.475526 38 1 0 0.629867 5.780459 11.983610 39 1 0 3.192019 4.971274 8.633539 40 1 0 1.514413 5.970842 7.117118 41 1 0 1.950698 8.702589 2.383679 42 1 0 0.410669 10.865264 -0.976103 43 1 0 -1.614032 11.500568 0.395474 44 1 0 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6.319318 9.539100 5.000845 5.934676 18 C 2.540948 6.332374 8.803700 4.101891 5.336258 19 C 8.190419 11.559217 12.303981 8.004877 9.138186 20 C 3.986013 7.618059 9.511222 4.779018 6.035017 21 C 4.702220 8.696651 10.859606 6.094998 7.019384 22 C 6.074580 9.922120 11.662227 6.981080 7.923153 23 C 6.760692 10.195622 11.255410 6.787131 7.968925 24 C 6.291608 9.297330 9.960382 5.634841 7.115078 25 C 4.977277 7.980027 9.017029 4.499813 6.099071 26 C 5.267767 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648570 3.661852 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827363 3.614604 2.347897 4.942246 5.156247 30 C 6.911635 2.344343 3.604156 4.792339 4.722830 31 C 5.598149 1.358265 4.058460 3.679462 3.693620 32 H 7.999944 6.947750 6.874804 4.781477 3.124604 33 H 6.828875 3.470863 4.994512 4.266588 2.134850 34 H 4.147478 4.777410 5.742316 0.975443 3.190610 35 H 2.841471 2.273223 6.216140 3.353443 4.124632 36 H 2.455449 7.230837 10.617406 6.063925 6.862343 37 H 4.426258 8.698352 11.378460 6.592615 7.268538 38 H 6.772888 10.779846 12.707267 8.000697 8.768721 39 H 7.115423 9.743055 9.808342 5.821824 7.442518 40 H 4.917056 7.367726 8.013034 3.652555 5.606092 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859226 4.504276 2.586739 5.984660 6.123934 43 H 7.343916 2.553640 4.504882 5.758808 5.451803 44 H 4.190482 2.293796 6.123858 3.357491 2.075344 45 H 3.522593 3.816733 6.768171 2.733658 2.039459 46 H 4.201001 4.644613 5.473591 2.608429 5.165201 47 H 3.440709 4.394343 6.573731 3.932241 5.958819 48 H 4.593722 3.480180 4.883791 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403511 0.000000 9 N 9.126056 11.192764 7.630127 0.000000 10 C 1.317273 1.358438 5.700455 9.874503 0.000000 11 C 2.201627 1.317294 5.650802 11.289931 2.085760 12 C 2.433804 3.601489 3.366877 10.030859 3.471661 13 C 3.305596 4.410699 2.974062 10.015594 4.294547 14 C 4.606060 5.896704 2.478265 10.049567 5.724236 15 C 5.736121 6.928355 3.180150 10.371206 6.777472 16 C 4.699855 6.424958 1.299644 8.886713 5.969725 17 C 6.021837 8.041732 2.302619 7.750646 7.334620 18 C 5.220222 7.349245 1.381459 6.858761 6.519139 19 C 8.197006 10.324666 6.490040 1.156965 9.031828 20 C 5.593683 7.829768 2.467054 5.385128 6.804553 21 C 6.492918 8.744588 3.729578 4.826003 7.658811 22 C 7.211409 9.455645 4.874437 3.504826 8.265091 23 C 7.140163 9.337854 5.087540 2.591576 8.097746 24 C 6.328419 8.482419 4.253386 3.507619 7.288572 25 C 5.503201 7.689403 2.874842 4.829183 6.601107 26 C 4.050942 4.386440 4.434771 11.359026 4.682193 27 C 4.430516 4.484117 5.200335 11.544815 4.808409 28 C 5.519357 5.071417 6.546353 12.862771 5.666716 29 C 6.209818 5.545572 7.213224 13.940845 6.346471 30 C 5.946011 5.462881 6.687084 13.797201 6.251079 31 C 4.933668 4.903656 5.360352 12.570279 5.468110 32 H 2.097515 2.150112 6.315019 9.560544 1.080776 33 H 3.230457 2.143937 6.154082 12.242280 3.145044 34 H 3.194360 4.962587 1.955001 8.166175 4.319766 35 H 5.088853 6.145444 3.317595 10.940947 6.150017 36 H 6.893201 8.935761 3.344482 7.700196 8.190604 37 H 6.857830 9.067968 4.065322 5.629714 8.050634 38 H 8.037355 10.262386 5.831533 3.484041 9.058628 39 H 6.591941 8.627371 4.893825 3.489340 7.429279 40 H 5.102188 7.179798 2.528540 5.643155 6.177466 41 H 4.216870 4.530035 4.953497 10.749829 4.598668 42 H 7.157488 6.272612 8.286140 14.944524 7.173645 43 H 6.738404 6.140209 7.440222 14.700192 7.020501 44 H 3.260411 3.963807 4.084835 10.963413 4.120343 45 H 2.509948 4.179081 2.754973 9.207415 3.738195 46 H 5.625044 6.938758 3.005930 9.654471 6.645536 47 H 6.629965 7.919565 3.470358 10.540749 7.734834 48 H 6.094972 6.952545 4.187803 11.337924 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481805 17 C 7.230671 4.806005 4.827231 3.916559 4.667315 18 C 6.670960 4.391135 4.280518 3.673818 4.351482 19 C 10.335367 8.959409 8.936861 8.923734 9.274879 20 C 7.370401 5.364966 5.292842 4.938517 5.488144 21 C 8.349540 6.398517 6.529758 6.144860 6.774795 22 C 9.219730 7.474805 7.595526 7.342146 7.890756 23 C 9.218258 7.666782 7.632426 7.541540 7.939982 24 C 8.339315 6.828889 6.607407 6.601066 6.881236 25 C 7.372589 5.635427 5.354652 5.241003 5.571237 26 C 3.312731 2.514789 1.525449 2.537097 3.000095 27 C 3.714730 3.580271 2.535294 3.621696 3.665545 28 C 4.381193 4.715812 3.805695 4.765107 4.657541 29 C 4.703032 5.072918 4.347160 5.118546 5.098354 30 C 4.386479 4.384754 3.844005 4.416999 4.641246 31 C 3.696644 3.103812 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221269 6.625652 7.626159 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338352 2.647766 1.931232 2.503914 3.102233 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154722 5.766972 5.886568 4.952448 5.664185 37 H 8.592893 6.547736 6.816073 6.306853 7.048664 38 H 10.053788 8.333369 8.555007 8.272097 8.869209 39 H 8.586333 7.286674 6.950410 7.077774 7.223719 40 H 6.827623 5.151534 4.641269 4.617602 4.798649 41 H 3.987650 3.823205 2.730369 3.865651 3.818624 42 H 5.533645 6.119654 5.429922 6.168926 6.062168 43 H 5.039561 5.061269 4.689257 5.087833 5.352312 44 H 2.734935 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767873 10.308134 6.777410 27 C 4.880027 7.248859 6.573118 10.557995 7.394239 28 C 6.129724 8.535386 7.921593 11.895703 8.771851 29 C 6.575767 8.987855 8.559758 12.934510 9.560391 30 C 5.868088 8.212973 7.964356 12.740872 9.099209 31 C 4.528524 6.854993 6.612107 11.494065 7.768917 32 H 6.749543 7.925242 7.022350 8.811681 7.094459 33 H 5.745173 7.656544 7.228628 11.258685 8.076333 34 H 2.469005 4.220076 3.205841 7.110679 3.805755 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743580 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670835 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592766 2.146740 41 H 4.903655 7.155054 6.305176 9.805954 6.940205 42 H 7.639349 10.053363 9.635627 13.953603 10.630648 43 H 6.506935 8.764953 8.657315 13.625826 9.867032 44 H 3.398055 5.168781 5.020373 9.876409 6.134001 45 H 2.560500 3.945762 3.543682 8.122147 4.482041 46 H 2.769921 4.798403 4.201919 8.595190 5.103466 47 H 2.685975 4.466573 4.389347 9.435868 5.581482 48 H 3.436686 5.699915 5.408048 10.257102 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040909 9.082725 9.042487 7.942138 6.732823 27 C 8.717591 9.627881 9.390109 8.176961 7.091281 28 C 10.097765 11.009901 10.750473 9.516784 8.453473 29 C 10.848424 11.859595 11.726863 10.548785 9.404966 30 C 10.320822 11.430476 11.459393 10.376057 9.145179 31 C 8.966031 10.097982 10.185434 9.152716 7.891709 32 H 7.855150 8.292076 8.021429 7.269360 6.775176 33 H 9.084498 10.038648 10.092025 9.194062 8.147716 34 H 5.126722 6.014292 5.856834 4.743255 3.560525 35 H 6.797680 8.066561 8.396305 7.543770 6.170803 36 H 2.929192 4.245967 5.260074 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282454 9.078478 8.709049 7.443266 6.458484 42 H 11.925479 12.926091 12.765313 11.566984 10.444347 43 H 11.040951 12.202748 12.315649 11.279303 10.015964 44 H 7.088930 8.242573 8.555238 7.784594 6.554370 45 H 5.413259 6.510759 6.810504 6.097380 4.912130 46 H 6.457250 7.444831 7.323615 6.168226 4.937916 47 H 6.777353 7.933149 8.086297 7.122038 5.809933 48 H 7.837637 8.941631 8.944130 7.835759 6.553182 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649885 6.484462 7.252508 7.258338 33 H 3.142402 3.628094 4.034509 4.052575 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986157 5.041295 4.089309 36 H 7.308596 8.324097 9.605184 10.027070 9.207989 37 H 8.336832 9.153552 10.518936 11.155247 10.503631 38 H 10.057939 10.648546 12.032149 12.851683 12.376166 39 H 8.168877 8.220450 9.508662 10.633660 10.601903 40 H 5.918563 6.161007 7.501538 8.503008 8.335563 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319332 3.650760 4.733174 5.439844 5.223310 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673698 3.195871 3.932202 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949134 4.921892 0.000000 35 H 2.822889 7.125383 4.809193 3.502664 0.000000 36 H 7.853016 8.730465 8.587287 5.259496 5.208006 37 H 9.127619 8.313518 9.264142 5.654039 6.806376 38 H 11.028588 9.041831 10.877304 7.036102 8.933874 39 H 9.453505 7.321863 9.464111 5.025946 8.083241 40 H 7.140044 6.421574 7.561780 2.777131 5.630795 41 H 3.363077 5.298590 4.172495 3.177008 4.518751 42 H 3.383904 8.037441 4.816947 6.932151 6.048095 43 H 2.131886 8.047871 4.133096 6.555889 4.557091 44 H 2.787653 5.156052 2.701677 3.637425 2.575940 45 H 4.093570 4.586327 3.795192 2.552129 3.022848 46 H 4.244915 7.387754 6.231208 2.675513 3.059592 47 H 4.434742 8.578292 6.847061 3.910606 2.518631 48 H 3.076740 7.890722 5.746374 3.774052 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317730 0.000000 38 H 4.710025 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829802 10.121369 7.384060 5.482539 42 H 11.088493 12.237638 13.923270 11.611213 9.522282 43 H 9.710556 11.139553 13.116388 11.558353 9.249084 44 H 6.064557 7.097530 9.047544 8.299500 6.114839 45 H 4.854254 5.511590 7.327018 6.669302 4.602918 46 H 5.806714 6.889496 8.470136 6.394065 4.056513 47 H 5.354207 6.961446 8.863249 7.540257 5.150410 48 H 6.693288 8.112035 9.929968 8.103290 5.716641 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491734 6.394771 6.057137 4.763914 4.402876 47 H 4.895608 6.878813 5.992312 4.923307 4.823437 48 H 3.557415 5.140407 4.555968 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985912832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000004 -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 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 1 cycles NFock= 1 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 -0.000000183 -0.000000500 -0.000000478 2 9 0.000000040 0.000000042 -0.000000075 3 9 0.000000643 0.000000870 0.000000417 4 8 0.000000119 0.000000221 0.000000100 5 7 -0.000000188 0.000000075 0.000000810 6 7 -0.000000438 0.000000110 0.000000078 7 7 -0.000000099 0.000000490 0.000000778 8 7 -0.000000048 -0.000000145 -0.000000175 9 7 -0.000000533 -0.000000430 -0.000000146 10 6 -0.000000492 0.000000329 0.000000821 11 6 -0.000000364 -0.000000052 0.000000555 12 6 -0.000000027 0.000000179 0.000000279 13 6 0.000000117 0.000000108 0.000000020 14 6 0.000000133 -0.000000103 -0.000000300 15 6 0.000000452 0.000000038 -0.000000380 16 6 0.000000246 -0.000000234 -0.000000152 17 6 -0.000000241 -0.000000620 -0.000000437 18 6 -0.000000089 -0.000000324 -0.000000587 19 6 -0.000000064 -0.000000467 0.000000186 20 6 -0.000000217 -0.000000377 -0.000000211 21 6 -0.000000429 -0.000000632 -0.000000306 22 6 -0.000000632 -0.000000641 -0.000000224 23 6 -0.000000375 -0.000000349 -0.000000198 24 6 -0.000000028 -0.000000101 -0.000000206 25 6 -0.000000075 -0.000000058 -0.000000218 26 6 0.000000259 0.000000285 0.000000120 27 6 0.000000401 0.000000553 0.000000210 28 6 0.000000514 0.000000653 0.000000223 29 6 0.000000489 0.000000567 0.000000239 30 6 0.000000347 0.000000360 0.000000063 31 6 0.000000264 0.000000240 0.000000044 32 1 -0.000000430 0.000000336 0.000000844 33 1 -0.000000247 0.000000318 0.000000425 34 1 0.000000044 0.000000092 0.000000030 35 1 0.000000120 -0.000000121 -0.000000301 36 1 -0.000000312 -0.000000755 -0.000000588 37 1 -0.000000495 -0.000000789 -0.000000395 38 1 -0.000000591 -0.000000802 -0.000000261 39 1 0.000000017 -0.000000003 -0.000000018 40 1 0.000000085 0.000000015 -0.000000110 41 1 0.000000401 0.000000544 0.000000247 42 1 0.000000595 0.000000725 0.000000271 43 1 0.000000337 0.000000345 0.000000063 44 1 -0.000000217 -0.000000083 0.000000125 45 1 -0.000000253 -0.000000137 0.000000067 46 1 0.000000459 0.000000134 -0.000000331 47 1 0.000000462 -0.000000074 -0.000000563 48 1 0.000000520 0.000000164 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000837 RMS 0.000000179 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 32 Trust test= 0.00D+00 RLast= 7.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00015 0.00248 0.00309 0.00348 0.00780 Eigenvalues --- 0.01007 0.01130 0.01453 0.01580 0.01666 Eigenvalues --- 0.01817 0.01933 0.02003 0.02123 0.02137 Eigenvalues --- 0.02177 0.02187 0.02217 0.02223 0.02231 Eigenvalues --- 0.02237 0.02245 0.02250 0.02264 0.02274 Eigenvalues --- 0.02285 0.02296 0.02299 0.02308 0.02321 Eigenvalues --- 0.02511 0.02551 0.02856 0.03195 0.03512 Eigenvalues --- 0.04279 0.04757 0.05118 0.05350 0.05447 Eigenvalues --- 0.05616 0.05927 0.06005 0.06757 0.07071 Eigenvalues --- 0.07507 0.08253 0.08681 0.09562 0.12727 Eigenvalues --- 0.15492 0.15758 0.15878 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16018 0.16085 0.16636 0.16967 0.17477 Eigenvalues --- 0.19258 0.19566 0.21230 0.21975 0.22147 Eigenvalues --- 0.22669 0.22980 0.23275 0.23549 0.23796 Eigenvalues --- 0.24119 0.24632 0.24950 0.24987 0.25032 Eigenvalues --- 0.25197 0.25325 0.25847 0.26268 0.27067 Eigenvalues --- 0.28325 0.29405 0.29716 0.30482 0.30970 Eigenvalues --- 0.32780 0.33774 0.34292 0.34584 0.34727 Eigenvalues --- 0.34775 0.34908 0.35057 0.35303 0.35476 Eigenvalues --- 0.35530 0.35540 0.35567 0.35593 0.35647 Eigenvalues --- 0.35855 0.35948 0.36080 0.36296 0.37775 Eigenvalues --- 0.39537 0.40130 0.40663 0.42301 0.42828 Eigenvalues --- 0.43418 0.44199 0.46094 0.46310 0.46950 Eigenvalues --- 0.47219 0.47264 0.47340 0.47914 0.48200 Eigenvalues --- 0.48509 0.48898 0.49983 0.51710 0.52311 Eigenvalues --- 0.53136 0.53956 0.55643 0.59365 0.62590 Eigenvalues --- 0.66906 0.94953 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.69168302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.04452 0.95548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.832667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928311 6.666325 2 9 0 -2.012127 10.806857 2.820625 3 9 0 2.347937 9.408358 -0.072972 4 8 0 1.087465 8.426231 4.446924 5 7 0 1.127595 11.186091 5.097251 6 7 0 2.117632 10.906779 5.974734 7 7 0 2.737409 12.579401 4.591088 8 7 0 -0.487010 7.382609 6.488843 9 7 0 3.761054 4.252735 12.000347 10 6 0 3.055596 11.765468 5.631099 11 6 0 1.519785 12.182382 4.282819 12 6 0 -0.105040 10.428601 5.106128 13 6 0 -0.056469 9.192657 4.168625 14 6 0 -1.346572 8.331810 4.367058 15 6 0 -1.353516 7.107222 3.441438 16 6 0 -1.470717 7.876733 5.798019 17 6 0 -2.190347 7.236037 8.031313 18 6 0 -0.870740 7.019004 7.765155 19 6 0 2.981793 4.723972 11.286725 20 6 0 0.123782 6.437848 8.684456 21 6 0 -0.112235 6.381154 10.061851 22 6 0 0.818515 5.818577 10.917110 23 6 0 2.013402 5.306746 10.403149 24 6 0 2.264207 5.366776 9.030204 25 6 0 1.324716 5.928532 8.182368 26 6 0 0.058022 9.654069 2.719148 27 6 0 1.168258 9.311376 1.951946 28 6 0 1.265865 9.754702 0.644586 29 6 0 0.293966 10.539141 0.050133 30 6 0 -0.818773 10.888928 0.804412 31 6 0 -0.913279 10.444056 2.109435 32 1 0 4.001379 11.812109 6.152057 33 1 0 0.892572 12.581580 3.498826 34 1 0 0.947416 8.008162 5.317036 35 1 0 -2.208149 8.960400 4.132003 36 1 0 -2.740267 7.012016 8.932417 37 1 0 -1.024477 6.795823 10.475528 38 1 0 0.629866 5.780452 11.983610 39 1 0 3.192017 4.971270 8.633539 40 1 0 1.514413 5.970843 7.117119 41 1 0 1.950700 8.702591 2.383682 42 1 0 0.410669 10.865260 -0.976104 43 1 0 -1.614033 11.500563 0.395471 44 1 0 -0.926996 11.085911 4.822155 45 1 0 -0.255369 10.104999 6.135540 46 1 0 -0.463322 6.500794 3.615266 47 1 0 -2.237198 6.493043 3.627219 48 1 0 -1.365128 7.414033 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898972 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467648 3.896754 5.601855 2.835729 0.000000 6 N 5.938899 5.197432 6.234826 3.090075 1.352097 7 N 7.652138 5.369781 5.653376 4.471233 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360041 9 N 9.344391 12.670968 13.203878 9.034398 10.132092 10 C 7.221290 5.873629 6.212340 4.052938 2.082753 11 C 6.630912 4.062570 5.230102 3.784508 1.345253 12 C 4.112721 3.000597 5.820745 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701196 3.808737 5.598845 2.951131 5.053197 16 C 1.736481 4.212318 7.169137 2.944774 4.265460 17 C 1.719293 6.319318 9.539101 5.000845 5.934677 18 C 2.540948 6.332375 8.803700 4.101891 5.336261 19 C 8.190419 11.559220 12.303982 8.004879 9.138196 20 C 3.986013 7.618061 9.511222 4.779019 6.035022 21 C 4.702221 8.696654 10.859606 6.095000 7.019391 22 C 6.074580 9.922123 11.662228 6.981081 7.923162 23 C 6.760692 10.195625 11.255410 6.787132 7.968934 24 C 6.291608 9.297332 9.960382 5.634842 7.115085 25 C 4.977277 7.980029 9.017029 4.499814 6.099077 26 C 5.267766 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827363 3.614604 2.347897 4.942246 5.156246 30 C 6.911634 2.344343 3.604156 4.792339 4.722829 31 C 5.598148 1.358265 4.058460 3.679462 3.693619 32 H 7.999944 6.947749 6.874800 4.781478 3.124604 33 H 6.828871 3.470861 4.994513 4.266590 2.134850 34 H 4.147477 4.777410 5.742316 0.975443 3.190612 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455449 7.230837 10.617406 6.063924 6.862344 37 H 4.426258 8.698355 11.378461 6.592616 7.268544 38 H 6.772888 10.779850 12.707268 8.000699 8.768730 39 H 7.115423 9.743057 9.808341 5.821825 7.442525 40 H 4.917056 7.367726 8.013032 3.652555 5.606096 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859225 4.504276 2.586739 5.984659 6.123933 43 H 7.343916 2.553640 4.504882 5.758809 5.451802 44 H 4.190479 2.293797 6.123858 3.357491 2.075344 45 H 3.522591 3.816735 6.768170 2.733657 2.039459 46 H 4.201002 4.644613 5.473592 2.608429 5.165201 47 H 3.440711 4.394342 6.573732 3.932241 5.958819 48 H 4.593723 3.480179 4.883792 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403515 0.000000 9 N 9.126070 11.192781 7.630127 0.000000 10 C 1.317273 1.358438 5.700459 9.874520 0.000000 11 C 2.201627 1.317294 5.650805 11.289944 2.085760 12 C 2.433804 3.601489 3.366879 10.030866 3.471661 13 C 3.305595 4.410699 2.974063 10.015597 4.294547 14 C 4.606061 5.896704 2.478265 10.049567 5.724237 15 C 5.736121 6.928355 3.180149 10.371202 6.777473 16 C 4.699857 6.424959 1.299644 8.886713 5.969726 17 C 6.021839 8.041733 2.302619 7.750645 7.334623 18 C 5.220227 7.349249 1.381459 6.858761 6.519143 19 C 8.197019 10.324681 6.490040 1.156965 9.031844 20 C 5.593691 7.829775 2.467054 5.385128 6.804561 21 C 6.492928 8.744597 3.729578 4.826003 7.658822 22 C 7.211420 9.455657 4.874437 3.504826 8.265104 23 C 7.140175 9.337867 5.087540 2.591576 8.097760 24 C 6.328429 8.482431 4.253386 3.507619 7.288585 25 C 5.503209 7.689412 2.874842 4.829183 6.601116 26 C 4.050941 4.386439 4.434771 11.359028 4.682192 27 C 4.430513 4.484116 5.200335 11.544817 4.808407 28 C 5.519354 5.071415 6.546353 12.862773 5.666713 29 C 6.209816 5.545570 7.213224 13.940847 6.346468 30 C 5.946009 5.462879 6.687085 13.797204 6.251077 31 C 4.933667 4.903654 5.360352 12.570282 5.468109 32 H 2.097515 2.150112 6.315024 9.560564 1.080776 33 H 3.230457 2.143937 6.154084 12.242292 3.145044 34 H 3.194363 4.962590 1.955001 8.166177 4.319769 35 H 5.088853 6.145443 3.317595 10.940948 6.150016 36 H 6.893203 8.935762 3.344482 7.700196 8.190606 37 H 6.857839 9.067977 4.065322 5.629714 8.050643 38 H 8.037367 10.262399 5.831534 3.484041 9.058642 39 H 6.591951 8.627383 4.893825 3.489340 7.429292 40 H 5.102194 7.179805 2.528539 5.643155 6.177473 41 H 4.216867 4.530034 4.953497 10.749830 4.598666 42 H 7.157486 6.272610 8.286141 14.944526 7.173643 43 H 6.738403 6.140207 7.440223 14.700195 7.020499 44 H 3.260411 3.963807 4.084836 10.963419 4.120343 45 H 2.509948 4.179081 2.754976 9.207422 3.738195 46 H 5.625044 6.938759 3.005928 9.654466 6.645537 47 H 6.629965 7.919566 3.470357 10.540743 7.734835 48 H 6.094971 6.952545 4.187801 11.337920 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527188 1.506703 2.481805 17 C 7.230672 4.806004 4.827231 3.916559 4.667315 18 C 6.670963 4.391136 4.280518 3.673818 4.351481 19 C 10.335378 8.959415 8.936864 8.923734 9.274875 20 C 7.370407 5.364970 5.292843 4.938517 5.488142 21 C 8.349547 6.398521 6.529760 6.144860 6.774793 22 C 9.219740 7.474810 7.595529 7.342146 7.890753 23 C 9.218268 7.666788 7.632428 7.541540 7.939979 24 C 8.339323 6.828893 6.607409 6.601066 6.881233 25 C 7.372596 5.635430 5.354653 5.241002 5.571234 26 C 3.312731 2.514789 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535294 3.621696 3.665546 28 C 4.381193 4.715811 3.805695 4.765108 4.657541 29 C 4.703031 5.072919 4.347160 5.118546 5.098354 30 C 4.386478 4.384755 3.844005 4.416999 4.641246 31 C 3.696643 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221270 6.625653 7.626159 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338355 2.647767 1.931232 2.503914 3.102232 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154722 5.766972 5.886568 4.952448 5.664185 37 H 8.592900 6.547740 6.816075 6.306853 7.048663 38 H 10.053798 8.333375 8.555010 8.272097 8.869206 39 H 8.586342 7.286678 6.950412 7.077773 7.223715 40 H 6.827628 5.151536 4.641269 4.617601 4.798646 41 H 3.987650 3.823204 2.730369 3.865652 3.818625 42 H 5.533645 6.119655 5.429922 6.168926 6.062168 43 H 5.039560 5.061269 4.689257 5.087833 5.352311 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767873 10.308137 6.777411 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987855 8.559759 12.934512 9.560391 30 C 5.868088 8.212973 7.964356 12.740874 9.099210 31 C 4.528524 6.854993 6.612107 11.494068 7.768918 32 H 6.749545 7.925245 7.022356 8.811700 7.094468 33 H 5.745173 7.656544 7.228630 11.258695 8.076338 34 H 2.469005 4.220075 3.205841 7.110681 3.805756 35 H 2.119846 4.263609 4.330991 9.801677 5.703157 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821472 2.743580 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670835 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953604 10.630649 43 H 6.506935 8.764953 8.657315 13.625829 9.867033 44 H 3.398054 5.168780 5.020374 9.876415 6.134003 45 H 2.560500 3.945762 3.543684 8.122154 4.482045 46 H 2.769921 4.798403 4.201918 8.595185 5.103463 47 H 2.685975 4.466573 4.389346 9.435863 5.581479 48 H 3.436686 5.699915 5.408047 10.257099 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040911 9.082727 9.042489 7.942139 6.732823 27 C 8.717592 9.627882 9.390110 8.176962 7.091281 28 C 10.097766 11.009902 10.750474 9.516784 8.453472 29 C 10.848426 11.859597 11.726864 10.548785 9.404966 30 C 10.320824 11.430478 11.459395 10.376058 9.145179 31 C 8.966034 10.097985 10.185436 9.152717 7.891710 32 H 7.855162 8.292091 8.021445 7.269375 6.775187 33 H 9.084504 10.038656 10.092034 9.194070 8.147721 34 H 5.126723 6.014294 5.856836 4.743256 3.560526 35 H 6.797681 8.066562 8.396306 7.543770 6.170803 36 H 2.929191 4.245967 5.260074 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282455 9.078479 8.709050 7.443266 6.458484 42 H 11.925481 12.926093 12.765314 11.566984 10.444346 43 H 11.040953 12.202751 12.315652 11.279304 10.015964 44 H 7.088934 8.242578 8.555243 7.784597 6.554372 45 H 5.413264 6.510764 6.810510 6.097385 4.912133 46 H 6.457247 7.444827 7.323610 6.168222 4.937913 47 H 6.777350 7.933145 8.086292 7.122034 5.809929 48 H 7.837635 8.941629 8.944127 7.835756 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484458 7.252505 7.258335 33 H 3.142403 3.628095 4.034510 4.052576 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986157 5.041296 4.089309 36 H 7.308596 8.324097 9.605184 10.027070 9.207988 37 H 8.336834 9.153553 10.518938 11.155249 10.503633 38 H 10.057941 10.648548 12.032150 12.851686 12.376169 39 H 8.168877 8.220450 9.508662 10.633660 10.601903 40 H 5.918563 6.161006 7.501537 8.503007 8.335562 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125554 5.417831 46 H 3.319333 3.650761 4.733175 5.439844 5.223310 47 H 4.010575 4.727227 5.639679 5.964331 5.413315 48 H 2.673699 3.195871 3.932202 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949137 4.921894 0.000000 35 H 2.822889 7.125383 4.809192 3.502663 0.000000 36 H 7.853016 8.730468 8.587286 5.259496 5.208006 37 H 9.127622 8.313528 9.264148 5.654040 6.806378 38 H 11.028592 9.041847 10.877312 7.036104 8.933876 39 H 9.453506 7.321878 9.464119 5.025947 8.083241 40 H 7.140044 6.421583 7.561784 2.777131 5.630794 41 H 3.363077 5.298588 4.172497 3.177007 4.518752 42 H 3.383904 8.037437 4.816948 6.932151 6.048095 43 H 2.131886 8.047868 4.133096 6.555889 4.557090 44 H 2.787655 5.156052 2.701676 3.637426 2.575939 45 H 4.093571 4.586327 3.795192 2.552129 3.022849 46 H 4.244915 7.387755 6.231209 2.675511 3.059592 47 H 4.434742 8.578293 6.847060 3.910605 2.518631 48 H 3.076740 7.890721 5.746374 3.774051 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829803 10.121370 7.384060 5.482538 42 H 11.088493 12.237640 13.923273 11.611212 9.522281 43 H 9.710556 11.139556 13.116392 11.558354 9.249083 44 H 6.064555 7.097534 9.047550 8.299503 6.114840 45 H 4.854254 5.511595 7.327024 6.669306 4.602920 46 H 5.806714 6.889494 8.470132 6.394061 4.056509 47 H 5.354207 6.961443 8.863245 7.540252 5.150406 48 H 6.693288 8.112034 9.929965 8.103286 5.716638 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183111 6.061514 1.771511 0.000000 46 H 3.491735 6.394771 6.057137 4.763914 4.402876 47 H 4.895609 6.878813 5.992311 4.923306 4.823437 48 H 3.557416 5.140407 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984048411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000006 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 3.77D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000136 -0.000000520 -0.000000501 2 9 0.000000093 0.000000052 -0.000000028 3 9 0.000000609 0.000000850 0.000000382 4 8 0.000000117 0.000000195 0.000000095 5 7 -0.000000185 0.000000040 0.000000584 6 7 -0.000000451 0.000000135 0.000000315 7 7 -0.000000200 0.000000410 0.000000827 8 7 -0.000000018 -0.000000166 -0.000000225 9 7 -0.000000414 -0.000000327 -0.000000044 10 6 -0.000000434 0.000000288 0.000000749 11 6 -0.000000269 0.000000160 0.000000559 12 6 -0.000000098 0.000000112 0.000000225 13 6 0.000000119 0.000000088 0.000000011 14 6 0.000000152 -0.000000049 -0.000000261 15 6 0.000000435 0.000000039 -0.000000390 16 6 0.000000128 -0.000000273 -0.000000236 17 6 -0.000000241 -0.000000602 -0.000000460 18 6 -0.000000125 -0.000000351 -0.000000460 19 6 -0.000000322 -0.000000426 -0.000000048 20 6 -0.000000221 -0.000000404 -0.000000235 21 6 -0.000000382 -0.000000584 -0.000000266 22 6 -0.000000451 -0.000000562 -0.000000246 23 6 -0.000000303 -0.000000367 -0.000000149 24 6 -0.000000094 -0.000000199 -0.000000081 25 6 -0.000000089 -0.000000199 -0.000000207 26 6 0.000000240 0.000000278 0.000000098 27 6 0.000000367 0.000000485 0.000000192 28 6 0.000000533 0.000000644 0.000000225 29 6 0.000000497 0.000000610 0.000000250 30 6 0.000000368 0.000000417 0.000000107 31 6 0.000000247 0.000000247 0.000000041 32 1 -0.000000448 0.000000317 0.000000856 33 1 -0.000000218 0.000000304 0.000000466 34 1 0.000000068 0.000000087 0.000000028 35 1 0.000000130 -0.000000118 -0.000000294 36 1 -0.000000302 -0.000000734 -0.000000580 37 1 -0.000000482 -0.000000735 -0.000000391 38 1 -0.000000567 -0.000000719 -0.000000278 39 1 -0.000000027 -0.000000028 -0.000000025 40 1 0.000000056 -0.000000044 -0.000000134 41 1 0.000000383 0.000000512 0.000000228 42 1 0.000000600 0.000000743 0.000000275 43 1 0.000000356 0.000000374 0.000000082 44 1 -0.000000202 -0.000000063 0.000000118 45 1 -0.000000263 -0.000000147 0.000000081 46 1 0.000000459 0.000000125 -0.000000335 47 1 0.000000459 -0.000000068 -0.000000571 48 1 0.000000524 0.000000175 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000043 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 33 DE= 1.05D-11 DEPred=-6.83D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.60D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00245 0.00307 0.00346 0.00770 Eigenvalues --- 0.00947 0.01038 0.01149 0.01491 0.01648 Eigenvalues --- 0.01824 0.01951 0.01989 0.02121 0.02143 Eigenvalues --- 0.02176 0.02184 0.02193 0.02218 0.02226 Eigenvalues --- 0.02232 0.02240 0.02247 0.02252 0.02264 Eigenvalues --- 0.02276 0.02299 0.02301 0.02303 0.02328 Eigenvalues --- 0.02513 0.02548 0.02675 0.03211 0.03534 Eigenvalues --- 0.04021 0.04724 0.05003 0.05069 0.05356 Eigenvalues --- 0.05581 0.05653 0.05982 0.06383 0.06592 Eigenvalues --- 0.07237 0.08290 0.08762 0.09395 0.12480 Eigenvalues --- 0.14690 0.15688 0.15895 0.15917 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16012 Eigenvalues --- 0.16015 0.16061 0.16471 0.16908 0.17517 Eigenvalues --- 0.18654 0.19626 0.20853 0.21118 0.22033 Eigenvalues --- 0.22432 0.23012 0.23205 0.23541 0.23688 Eigenvalues --- 0.24030 0.24628 0.24749 0.24976 0.24998 Eigenvalues --- 0.25039 0.25335 0.25813 0.25970 0.26528 Eigenvalues --- 0.27743 0.28992 0.29585 0.30195 0.30959 Eigenvalues --- 0.32631 0.33317 0.34050 0.34258 0.34597 Eigenvalues --- 0.34728 0.34879 0.34977 0.35068 0.35462 Eigenvalues --- 0.35510 0.35533 0.35567 0.35591 0.35649 Eigenvalues --- 0.35812 0.35922 0.36067 0.36188 0.36689 Eigenvalues --- 0.39158 0.39504 0.40088 0.42231 0.42814 Eigenvalues --- 0.43384 0.44096 0.45011 0.46098 0.46974 Eigenvalues --- 0.47099 0.47218 0.47284 0.47589 0.48157 Eigenvalues --- 0.48344 0.48758 0.49942 0.51780 0.52315 Eigenvalues --- 0.53102 0.53936 0.55519 0.59432 0.62682 Eigenvalues --- 0.65824 0.83763 1.29634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.04078874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54769162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89778 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00001 -0.00001 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D11 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 -0.00000 0.00000 0.00000 0.00000 -3.11111 D13 0.03752 0.00000 0.00000 0.00001 0.00001 0.03752 D14 -1.57937 0.00000 0.00000 -0.00001 -0.00001 -1.57938 D15 2.56105 0.00000 0.00000 -0.00001 -0.00001 2.56104 D16 0.51957 -0.00000 0.00000 -0.00001 -0.00001 0.51956 D17 1.52508 -0.00000 0.00000 -0.00001 -0.00001 1.52506 D18 -0.61769 -0.00000 0.00000 -0.00002 -0.00002 -0.61770 D19 -2.65917 -0.00000 0.00000 -0.00002 -0.00002 -2.65919 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D24 0.00293 0.00000 0.00000 0.00000 0.00000 0.00294 D25 3.13718 0.00000 0.00000 -0.00000 -0.00000 3.13718 D26 -0.00631 0.00000 0.00000 -0.00000 -0.00000 -0.00631 D27 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12037 D28 0.01212 0.00000 0.00000 0.00000 0.00000 0.01213 D29 3.14009 0.00000 0.00000 0.00000 0.00000 3.14010 D30 0.90093 -0.00000 0.00000 -0.00001 -0.00001 0.90092 D31 3.01875 -0.00000 0.00000 -0.00001 -0.00001 3.01874 D32 -1.14634 -0.00000 0.00000 -0.00001 -0.00001 -1.14635 D33 3.03099 -0.00000 0.00000 -0.00001 -0.00001 3.03098 D34 -1.13438 -0.00000 0.00000 -0.00001 -0.00001 -1.13438 D35 0.98371 -0.00000 0.00000 -0.00001 -0.00001 0.98371 D36 -1.16157 0.00000 0.00000 -0.00001 -0.00001 -1.16158 D37 0.95625 -0.00000 0.00000 -0.00001 -0.00001 0.95624 D38 3.07434 0.00000 0.00000 -0.00001 -0.00001 3.07433 D39 -1.04379 0.00000 0.00000 -0.00000 -0.00000 -1.04379 D40 1.08601 -0.00000 0.00000 -0.00001 -0.00001 1.08601 D41 -3.13219 0.00000 0.00000 -0.00001 -0.00001 -3.13220 D42 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D43 -1.02790 -0.00000 0.00000 -0.00001 -0.00001 -1.02791 D44 1.03708 0.00000 0.00000 -0.00000 -0.00000 1.03707 D45 1.01613 0.00000 0.00000 -0.00001 -0.00001 1.01613 D46 -3.13725 -0.00000 0.00000 -0.00001 -0.00001 -3.13726 D47 -1.07227 0.00000 0.00000 -0.00001 -0.00001 -1.07228 D48 -0.01604 0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D50 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 D51 -1.06052 -0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04915 0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 -0.00000 0.00000 -0.00001 -0.00001 0.99895 D55 3.09440 -0.00000 0.00000 -0.00001 -0.00001 3.09439 D56 -1.09614 -0.00000 0.00000 -0.00001 -0.00001 -1.09615 D57 -1.14519 0.00000 0.00000 -0.00001 -0.00001 -1.14520 D58 0.95025 0.00000 0.00000 -0.00001 -0.00001 0.95024 D59 3.04289 0.00000 0.00000 -0.00001 -0.00001 3.04288 D60 3.07542 0.00000 0.00000 -0.00000 -0.00000 3.07541 D61 -1.11233 0.00000 0.00000 -0.00001 -0.00001 -1.11233 D62 0.98031 0.00000 0.00000 -0.00000 -0.00000 0.98031 D63 2.37981 0.00000 0.00000 0.00005 0.00005 2.37986 D64 -0.79168 0.00000 0.00000 0.00004 0.00004 -0.79164 D65 -1.75183 0.00000 0.00000 0.00005 0.00005 -1.75178 D66 1.35986 0.00000 0.00000 0.00004 0.00004 1.35990 D67 0.31901 0.00000 0.00000 0.00005 0.00005 0.31906 D68 -2.85248 0.00000 0.00000 0.00003 0.00003 -2.85245 D69 -0.01222 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D70 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10539 0.00000 0.00000 0.00000 0.00000 3.10539 D72 -0.02147 -0.00000 0.00000 -0.00000 -0.00000 -0.02147 D73 2.84650 0.00000 0.00000 0.00002 0.00002 2.84652 D74 -0.29820 0.00000 0.00000 0.00002 0.00002 -0.29818 D75 -0.31056 0.00000 0.00000 0.00002 0.00002 -0.31054 D76 2.82793 0.00000 0.00000 0.00002 0.00002 2.82795 D77 3.12699 0.00000 0.00000 0.00000 0.00000 3.12699 D78 -0.03348 0.00000 0.00000 0.00000 0.00000 -0.03347 D79 -0.01153 0.00000 0.00000 -0.00000 -0.00000 -0.01153 D80 3.11119 0.00000 0.00000 0.00000 0.00000 3.11119 D81 -3.13011 -0.00000 0.00000 -0.00000 -0.00000 -3.13011 D82 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D83 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D84 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11642 0.00000 0.00000 0.00000 0.00000 -3.11642 D88 0.01592 0.00000 0.00000 -0.00000 -0.00000 0.01592 D89 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D90 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D91 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D92 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D93 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D96 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D97 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00021 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.064021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973657 7.928251 6.666304 2 9 0 -2.012125 10.806883 2.820631 3 9 0 2.347915 9.408340 -0.072981 4 8 0 1.087449 8.426219 4.446913 5 7 0 1.127619 11.186062 5.097263 6 7 0 2.117643 10.906730 5.974754 7 7 0 2.737469 12.579333 4.591107 8 7 0 -0.487018 7.382624 6.488842 9 7 0 3.761087 4.252828 12.000361 10 6 0 3.055629 11.765398 5.631124 11 6 0 1.519838 12.182339 4.282829 12 6 0 -0.105031 10.428596 5.106132 13 6 0 -0.056479 9.192655 4.168623 14 6 0 -1.346590 8.331820 4.367057 15 6 0 -1.353552 7.107239 3.441426 16 6 0 -1.470731 7.876730 5.798014 17 6 0 -2.190367 7.235980 8.031291 18 6 0 -0.870750 7.018990 7.765145 19 6 0 2.981818 4.724046 11.286735 20 6 0 0.123780 6.437854 8.684450 21 6 0 -0.112261 6.381117 10.061840 22 6 0 0.818497 5.818561 10.917104 23 6 0 2.013418 5.306795 10.403154 24 6 0 2.264247 5.366869 9.030214 25 6 0 1.324747 5.928603 8.182373 26 6 0 0.058010 9.654072 2.719146 27 6 0 1.168240 9.311368 1.951941 28 6 0 1.265849 9.754696 0.644581 29 6 0 0.293957 10.539147 0.050134 30 6 0 -0.818775 10.888947 0.804416 31 6 0 -0.913282 10.444072 2.109438 32 1 0 4.001408 11.812018 6.152090 33 1 0 0.892641 12.581549 3.498829 34 1 0 0.947404 8.008155 5.317027 35 1 0 -2.208163 8.960420 4.132014 36 1 0 -2.740290 7.011933 8.932386 37 1 0 -1.024529 6.795734 10.475510 38 1 0 0.629829 5.780402 11.983600 39 1 0 3.192083 4.971415 8.633558 40 1 0 1.514464 5.970947 7.117130 41 1 0 1.950676 8.702573 2.383673 42 1 0 0.410662 10.865268 -0.976103 43 1 0 -1.614028 11.500593 0.395480 44 1 0 -0.926975 11.085923 4.822164 45 1 0 -0.255368 10.104989 6.135541 46 1 0 -0.463359 6.500805 3.615240 47 1 0 -2.237235 6.493063 3.627213 48 1 0 -1.365175 7.414059 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899007 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654702 4.233168 4.794036 0.000000 5 N 5.467695 3.896770 5.601860 2.835719 0.000000 6 N 5.938933 5.197446 6.234845 3.090071 1.352097 7 N 7.652188 5.369805 5.653377 4.471210 2.188382 8 N 2.551975 5.244737 7.429528 2.781638 4.360010 9 N 9.344392 12.670953 13.203862 9.034385 10.132011 10 C 7.221329 5.873649 6.212358 4.052926 2.082754 11 C 6.630967 4.062593 5.230092 3.784485 1.345254 12 C 4.112771 3.000603 5.820746 2.422002 1.446810 13 C 4.043149 2.871822 4.880454 1.404792 2.497625 14 C 2.845479 2.993377 5.875560 2.437177 3.847285 15 C 3.701167 3.808736 5.598838 2.951134 5.053197 16 C 1.736482 4.212329 7.169134 2.944775 4.265461 17 C 1.719293 6.319342 9.539097 5.000851 5.934702 18 C 2.540950 6.332384 8.803694 4.101890 5.336250 19 C 8.190421 11.559208 12.303967 8.004867 9.138122 20 C 3.986014 7.618062 9.511213 4.779014 6.034988 21 C 4.702220 8.696666 10.859611 6.095011 7.019389 22 C 6.074580 9.922129 11.662230 6.981088 7.923141 23 C 6.760694 10.195617 11.255397 6.787122 7.968870 24 C 6.291612 9.297313 9.960354 5.634814 7.114987 25 C 4.977282 7.980013 9.017002 4.499785 6.098987 26 C 5.267782 2.371652 3.619395 2.356383 3.024317 27 C 6.426006 3.620209 2.345494 2.648566 3.661855 28 C 7.587521 4.072764 1.343772 4.031676 4.679134 29 C 7.827375 3.614603 2.347898 4.942242 5.156259 30 C 6.911655 2.344342 3.604157 4.792337 4.722844 31 C 5.598172 1.358265 4.058460 3.679462 3.693632 32 H 7.999975 6.947769 6.874825 4.781467 3.124604 33 H 6.828934 3.470887 4.994487 4.266565 2.134851 34 H 4.147487 4.777413 5.742311 0.975443 3.190590 35 H 2.841475 2.273232 6.216146 3.353444 4.124636 36 H 2.455448 7.230865 10.617402 6.063931 6.862379 37 H 4.426255 8.698380 11.378477 6.592641 7.268580 38 H 6.772887 10.779862 12.707278 8.000714 8.768728 39 H 7.115428 9.743027 9.808300 5.821783 7.442394 40 H 4.917064 7.367701 8.012990 3.652501 5.605974 41 H 6.571877 4.508087 2.586708 2.253551 3.769445 42 H 8.859237 4.504276 2.586739 5.984656 6.123946 43 H 7.343940 2.553639 4.504883 5.758807 5.451818 44 H 4.190543 2.293806 6.123858 3.357490 2.075346 45 H 3.522640 3.816736 6.768171 2.733659 2.039459 46 H 4.200975 4.644608 5.473572 2.608429 5.165194 47 H 3.440662 4.394347 6.573727 3.932241 5.958819 48 H 4.593696 3.480173 4.883793 3.354586 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412241 6.403476 0.000000 9 N 9.125967 11.192655 7.630129 0.000000 10 C 1.317273 1.358438 5.700415 9.874389 0.000000 11 C 2.201627 1.317294 5.650773 11.289848 2.085760 12 C 2.433803 3.601489 3.366861 10.030822 3.471661 13 C 3.305597 4.410695 2.974053 10.015579 4.294547 14 C 4.606057 5.896703 2.478267 10.049571 5.724234 15 C 5.736120 6.928350 3.180166 10.371237 6.777470 16 C 4.699848 6.424956 1.299645 8.886715 5.969718 17 C 6.021852 8.041757 2.302618 7.750646 7.334637 18 C 5.220203 7.349230 1.381460 6.858762 6.519117 19 C 8.196922 10.324567 6.490041 1.156965 9.031723 20 C 5.593640 7.829725 2.467055 5.385128 6.804503 21 C 6.492913 8.744585 3.729582 4.826002 7.658802 22 C 7.211385 9.455619 4.874440 3.504825 8.265059 23 C 7.140088 9.337770 5.087542 2.591576 8.097655 24 C 6.328301 8.482291 4.253387 3.507619 7.288434 25 C 5.503092 7.689291 2.874842 4.829183 6.600985 26 C 4.050953 4.386444 4.434764 11.359012 4.682204 27 C 4.430527 4.484114 5.200327 11.544801 4.808419 28 C 5.519373 5.071421 6.546347 12.862757 5.666732 29 C 6.209837 5.545588 7.213219 13.940830 6.346493 30 C 5.946028 5.462902 6.687081 13.797188 6.251102 31 C 4.933683 4.903672 5.360349 12.570266 5.468128 32 H 2.097514 2.150112 6.314975 9.560408 1.080776 33 H 3.230456 2.143937 6.154060 12.242206 3.145044 34 H 3.194339 4.962556 1.954995 8.166165 4.319739 35 H 5.088852 6.145452 3.317592 10.940944 6.150019 36 H 6.893225 8.935798 3.344482 7.700197 8.190631 37 H 6.857867 9.068012 4.065326 5.629713 8.050672 38 H 8.037354 10.262386 5.831537 3.484041 9.058622 39 H 6.591785 8.627196 4.893825 3.489341 7.429094 40 H 5.102040 7.179646 2.528539 5.643155 6.177303 41 H 4.216877 4.530020 4.953486 10.749814 4.598669 42 H 7.157508 6.272630 8.286136 14.944509 7.173670 43 H 6.738422 6.140235 7.440220 14.700178 7.020526 44 H 3.260410 3.963813 4.084825 10.963376 4.120345 45 H 2.509945 4.179082 2.754951 9.207378 3.738195 46 H 5.625038 6.938741 3.005953 9.654513 6.645525 47 H 6.629960 7.919562 3.470374 10.540785 7.734829 48 H 6.094979 6.952548 4.187818 11.337958 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552041 0.000000 14 C 4.801042 2.546404 1.563585 0.000000 15 C 5.892450 3.919370 2.561283 1.535070 0.000000 16 C 5.456883 2.975880 2.527189 1.506704 2.481804 17 C 7.230702 4.806035 4.827241 3.916558 4.667300 18 C 6.670954 4.391138 4.280518 3.673819 4.351486 19 C 10.335290 8.959374 8.936847 8.923737 9.274907 20 C 7.370371 5.364955 5.292837 4.938519 5.488158 21 C 8.349545 6.398530 6.529768 6.144865 6.774802 22 C 9.219716 7.474806 7.595531 7.342151 7.890769 23 C 9.218194 7.666754 7.632415 7.541544 7.940008 24 C 8.339212 6.828835 6.607381 6.601069 6.881272 25 C 7.372499 5.635377 5.354626 5.241005 5.571270 26 C 3.312730 2.514791 1.525449 2.537097 3.000092 27 C 3.714719 3.580272 2.535293 3.621695 3.665541 28 C 4.381188 4.715814 3.805695 4.765107 4.657536 29 C 4.703038 5.072922 4.347160 5.118547 5.098348 30 C 4.386493 4.384759 3.844006 4.417001 4.641242 31 C 3.696657 3.103817 2.557420 3.121892 3.619735 32 H 3.128812 4.457660 5.221270 6.625648 7.626155 33 H 1.080462 2.866003 3.582465 4.881411 5.917495 34 H 4.338324 2.647759 1.931231 2.503918 3.102245 35 H 4.929655 2.743649 2.164490 1.092104 2.154426 36 H 8.154764 5.767009 5.886580 4.952447 5.664165 37 H 8.592940 6.547777 6.816096 6.306859 7.048661 38 H 10.053795 8.333384 8.555019 8.272103 8.869218 39 H 8.586191 7.286599 6.950372 7.077775 7.223764 40 H 6.827495 5.151458 4.641224 4.617603 4.798695 41 H 3.987630 3.823202 2.730366 3.865648 3.818620 42 H 5.533653 6.119658 5.429923 6.168927 6.062162 43 H 5.039581 5.061274 4.689258 5.087836 5.352308 44 H 2.734942 1.090095 2.183882 2.822814 4.233005 45 H 3.301407 1.089498 2.177309 2.731744 4.177411 46 H 6.054633 4.216480 2.778100 2.167474 1.091062 47 H 6.849328 4.714013 3.512352 2.172935 1.092073 48 H 5.884431 4.246139 2.832751 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607513 5.701810 0.000000 20 C 3.597825 2.533554 1.473747 4.228168 0.000000 21 C 4.718317 3.028605 2.501399 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320694 5.198008 4.267215 1.434612 2.793558 24 C 5.540450 4.933052 3.762726 2.453572 2.418297 25 C 4.158734 3.753410 2.486610 3.719395 1.397762 26 C 3.869809 6.254698 5.767873 10.308122 6.777406 27 C 4.880025 7.248860 6.573114 10.557981 7.394232 28 C 6.129724 8.535388 7.921590 11.895690 8.771845 29 C 6.575768 8.987861 8.559758 12.934497 9.560386 30 C 5.868093 8.212986 7.964359 12.740860 9.099207 31 C 4.528530 6.855008 6.612111 11.494054 7.768916 32 H 6.749532 7.925251 7.022321 8.811555 7.094399 33 H 5.745181 7.656582 7.228628 11.258618 8.076311 34 H 2.469007 4.220081 3.205841 7.110670 3.805751 35 H 2.119846 4.263609 4.330989 9.801673 5.703154 36 H 3.490550 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645557 2.670836 3.401870 39 H 6.182475 5.870413 4.631773 2.672967 3.401106 40 H 3.779348 4.020170 2.684691 4.592765 2.146741 41 H 4.903649 7.155048 6.305168 9.805939 6.940194 42 H 7.639350 10.053369 9.635627 13.953589 10.630644 43 H 6.506942 8.764970 8.657320 13.625815 9.867032 44 H 3.398069 5.168821 5.020383 9.876376 6.133994 45 H 2.560502 3.945795 3.543684 8.122113 4.482028 46 H 2.769923 4.798390 4.201928 8.595229 5.103488 47 H 2.685971 4.466545 4.389346 9.435900 5.581495 48 H 3.436685 5.699900 5.408053 10.257133 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419622 1.396956 0.000000 25 C 2.408767 2.783370 2.406819 1.384572 0.000000 26 C 8.040919 9.082730 9.042478 7.942114 6.732800 27 C 8.717599 9.627885 9.390097 8.176935 7.091254 28 C 10.097772 11.009905 10.750462 9.516758 8.453448 29 C 10.848433 11.859600 11.726853 10.548761 9.404944 30 C 10.320833 11.430482 11.459384 10.376036 9.145160 31 C 8.966044 10.097989 10.185426 9.152695 7.891690 32 H 7.855133 8.292033 8.021320 7.269201 6.775039 33 H 9.084509 10.038640 10.091971 9.193972 8.147637 34 H 5.126734 6.014300 5.856827 4.743230 3.560497 35 H 6.797680 8.066560 8.396303 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268889 4.273248 37 H 1.084096 2.132280 3.383976 3.866081 3.395510 38 H 2.145860 1.083728 2.153238 3.400709 3.867066 39 H 3.865998 3.400904 2.152487 1.083790 2.146327 40 H 3.389070 3.866186 3.389396 2.141723 1.082834 41 H 8.282459 9.078480 8.709036 7.443236 6.458454 42 H 11.925488 12.926096 12.765302 11.566960 10.444324 43 H 11.040963 12.202755 12.315642 11.279283 10.015946 44 H 7.088946 8.242576 8.555213 7.784546 6.554327 45 H 5.413274 6.510760 6.810475 6.097325 4.912076 46 H 6.457264 7.444853 7.323651 6.168274 4.937960 47 H 6.777350 7.933156 8.086325 7.122084 5.809976 48 H 7.837645 8.941647 8.944158 7.835795 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378599 1.389056 0.000000 31 C 1.392571 2.374986 2.714712 2.388975 1.382001 32 H 5.656167 5.649898 6.484483 7.252535 7.258363 33 H 3.142393 3.628071 4.034491 4.052570 3.612991 34 H 3.201413 3.615375 4.998356 5.879887 5.637553 35 H 2.759147 4.034351 4.986164 5.041303 4.089318 36 H 7.308607 8.324099 9.605187 10.027079 9.208005 37 H 8.336855 9.153572 10.518957 11.155268 10.503655 38 H 10.057952 10.648558 12.032161 12.851696 12.376180 39 H 8.168840 8.220410 9.508623 10.633623 10.601869 40 H 5.918524 6.160963 7.501498 8.502972 8.335532 41 H 2.144779 1.081310 2.144853 3.400460 3.865766 42 H 3.904642 3.400290 2.142739 1.083115 2.163869 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972047 4.902331 4.955998 4.024028 45 H 3.460243 4.489878 5.708542 6.125556 5.417832 46 H 3.319322 3.650745 4.733158 5.439827 5.223297 47 H 4.010575 4.727224 5.639676 5.964330 5.413317 48 H 2.673700 3.195874 3.932203 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509108 0.000000 33 H 3.124192 4.158894 0.000000 34 H 4.436718 4.949106 4.921866 0.000000 35 H 2.822898 7.125384 4.809208 3.502665 0.000000 36 H 7.853035 8.730485 8.587337 5.259502 5.208006 37 H 9.127644 8.313550 9.264192 5.654063 6.806378 38 H 11.028603 9.041817 10.877316 7.036116 8.933874 39 H 9.453472 7.321649 9.463985 5.025909 8.083237 40 H 7.140012 6.421395 7.561668 2.777076 5.630792 41 H 3.363076 5.298596 4.172465 3.177001 4.518753 42 H 3.383903 8.037470 4.816944 6.932148 6.048104 43 H 2.131885 8.047898 4.133114 6.555889 4.557100 44 H 2.787659 5.156053 2.701688 3.637422 2.575948 45 H 4.093572 4.586324 3.795197 2.552124 3.022840 46 H 4.244905 7.387743 6.231190 2.675525 3.059592 47 H 4.434745 8.578284 6.847062 3.910614 2.518634 48 H 3.076736 7.890729 5.746371 3.774067 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317716 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280610 4.949823 4.294461 0.000000 40 H 4.741491 4.290160 4.949891 2.472453 0.000000 41 H 8.230982 8.829819 10.121379 7.384016 5.482488 42 H 11.088501 12.237660 13.923283 11.611175 9.522247 43 H 9.710577 11.139578 13.116402 11.558322 9.249056 44 H 6.064604 7.097573 9.047560 8.299432 6.114775 45 H 4.854294 5.511634 7.327034 6.669227 4.602839 46 H 5.806695 6.889499 8.470153 6.394123 4.056571 47 H 5.354171 6.961425 8.863247 7.540318 5.150473 48 H 6.693269 8.112034 9.929979 8.103336 5.716684 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954651 4.498836 0.000000 45 H 4.572736 7.183112 6.061515 1.771509 0.000000 46 H 3.491719 6.394754 6.057125 4.763917 4.402876 47 H 4.895603 6.878812 5.992315 4.923316 4.823433 48 H 3.557422 5.140402 4.555961 4.423727 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307470 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989378104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000021 -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 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3515 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000000483 -0.000000366 2 9 0.000000447 -0.000000126 0.000000091 3 9 0.000000820 0.000000849 0.000000203 4 8 0.000000030 -0.000000128 0.000000029 5 7 -0.000000024 0.000000420 -0.000000160 6 7 -0.000000266 0.000000441 0.000000861 7 7 -0.000000477 0.000000609 0.000000593 8 7 -0.000000452 -0.000000188 -0.000000145 9 7 -0.000000735 -0.000000203 -0.000000358 10 6 -0.000000692 -0.000000490 0.000000704 11 6 -0.000000257 0.000000170 0.000001167 12 6 -0.000000345 -0.000000993 0.000000086 13 6 0.000000244 0.000000986 -0.000000592 14 6 0.000000627 -0.000000469 0.000000020 15 6 0.000000812 0.000000394 -0.000000162 16 6 0.000000256 -0.000000633 -0.000000499 17 6 -0.000000391 -0.000000577 -0.000000363 18 6 0.000000000 -0.000000374 -0.000000353 19 6 0.000000231 -0.000000698 0.000000519 20 6 0.000000044 -0.000000463 -0.000000105 21 6 -0.000000257 -0.000000587 -0.000000913 22 6 0.000000101 -0.000000715 -0.000000607 23 6 -0.000000797 -0.000000132 -0.000000343 24 6 -0.000000339 -0.000000116 0.000000183 25 6 -0.000000561 -0.000000019 0.000000142 26 6 -0.000000081 0.000000431 0.000000288 27 6 0.000000721 0.000000460 -0.000000118 28 6 -0.000000026 0.000000550 0.000000800 29 6 0.000000797 0.000000797 -0.000000000 30 6 0.000000517 0.000000305 -0.000000010 31 6 -0.000000057 0.000000166 0.000000583 32 1 -0.000000407 0.000000451 0.000000811 33 1 -0.000000268 0.000000266 0.000000419 34 1 0.000000021 -0.000000020 0.000000397 35 1 0.000000038 0.000000176 -0.000000569 36 1 -0.000000301 -0.000000756 -0.000000510 37 1 -0.000000615 -0.000000661 -0.000000346 38 1 -0.000000514 -0.000000737 -0.000000306 39 1 -0.000000127 -0.000000068 0.000000046 40 1 0.000000012 -0.000000046 -0.000000282 41 1 0.000000310 0.000000623 0.000000078 42 1 0.000000523 0.000000729 0.000000308 43 1 0.000000328 0.000000349 0.000000008 44 1 -0.000000287 0.000000263 -0.000000265 45 1 -0.000000098 0.000000061 0.000000321 46 1 0.000000276 0.000000203 -0.000000399 47 1 0.000000218 -0.000000242 -0.000000527 48 1 0.000000563 0.000000221 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000952 RMS 0.000000188 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 16 34 DE= -1.86D-11 DEPred=-2.06D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00264 0.00305 0.00370 0.00774 Eigenvalues --- 0.01002 0.01098 0.01364 0.01465 0.01655 Eigenvalues --- 0.01824 0.01888 0.01961 0.02123 0.02142 Eigenvalues --- 0.02177 0.02187 0.02216 0.02222 0.02231 Eigenvalues --- 0.02236 0.02240 0.02246 0.02264 0.02275 Eigenvalues --- 0.02278 0.02295 0.02300 0.02301 0.02312 Eigenvalues --- 0.02508 0.02553 0.02697 0.03245 0.03585 Eigenvalues --- 0.04384 0.04703 0.04940 0.05130 0.05467 Eigenvalues --- 0.05531 0.05636 0.05993 0.06586 0.06943 Eigenvalues --- 0.07422 0.08290 0.08862 0.09535 0.12764 Eigenvalues --- 0.15024 0.15611 0.15827 0.15915 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16022 0.16057 0.16298 0.16999 0.17506 Eigenvalues --- 0.19203 0.19357 0.21052 0.21819 0.22031 Eigenvalues --- 0.22443 0.23007 0.23269 0.23549 0.23667 Eigenvalues --- 0.24079 0.24604 0.24864 0.24959 0.24996 Eigenvalues --- 0.25035 0.25321 0.25779 0.25913 0.26599 Eigenvalues --- 0.27743 0.28959 0.29545 0.30447 0.31144 Eigenvalues --- 0.32715 0.33610 0.34103 0.34575 0.34600 Eigenvalues --- 0.34727 0.34959 0.35046 0.35222 0.35479 Eigenvalues --- 0.35517 0.35533 0.35570 0.35593 0.35651 Eigenvalues --- 0.35801 0.35970 0.36104 0.36218 0.37146 Eigenvalues --- 0.39355 0.39521 0.40402 0.42365 0.42790 Eigenvalues --- 0.43401 0.43868 0.45677 0.46098 0.46813 Eigenvalues --- 0.47092 0.47230 0.47333 0.47836 0.48112 Eigenvalues --- 0.48361 0.48776 0.50419 0.51764 0.52316 Eigenvalues --- 0.53090 0.53906 0.55461 0.59642 0.61019 Eigenvalues --- 0.65574 0.70899 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.92963850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61858414D-03 Quartic linear search produced a step of -0.28119. 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 3.28147 -0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56707 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89778 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 -0.00000 0.00000 0.00000 1.93350 A29 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 -0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 -0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 -0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 -0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 -0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 -0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 -0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00001 0.00001 3.11403 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22823 -0.00000 0.00000 -0.00001 -0.00000 1.22823 D6 -0.88294 0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97946 -0.00000 0.00000 -0.00001 -0.00000 -2.97946 D8 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.357328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973660 7.928244 6.666301 2 9 0 -2.012121 10.806882 2.820639 3 9 0 2.347909 9.408340 -0.072988 4 8 0 1.087446 8.426208 4.446911 5 7 0 1.127622 11.186051 5.097270 6 7 0 2.117639 10.906716 5.974770 7 7 0 2.737486 12.579307 4.591118 8 7 0 -0.487021 7.382620 6.488839 9 7 0 3.761102 4.252859 12.000362 10 6 0 3.055634 11.765374 5.631141 11 6 0 1.519854 12.182322 4.282836 12 6 0 -0.105031 10.428590 5.106129 13 6 0 -0.056479 9.192650 4.168620 14 6 0 -1.346592 8.331821 4.367055 15 6 0 -1.353567 7.107245 3.441418 16 6 0 -1.470734 7.876723 5.798010 17 6 0 -2.190370 7.235977 8.031289 18 6 0 -0.870753 7.018987 7.765143 19 6 0 2.981829 4.724071 11.286736 20 6 0 0.123779 6.437857 8.684448 21 6 0 -0.112269 6.381103 10.061836 22 6 0 0.818493 5.818555 10.917100 23 6 0 2.013425 5.306813 10.403153 24 6 0 2.264260 5.366902 9.030216 25 6 0 1.324756 5.928629 8.182375 26 6 0 0.058011 9.654068 2.719145 27 6 0 1.168239 9.311363 1.951936 28 6 0 1.265845 9.754695 0.644577 29 6 0 0.293956 10.539152 0.050135 30 6 0 -0.818775 10.888951 0.804421 31 6 0 -0.913281 10.444071 2.109441 32 1 0 4.001410 11.811992 6.152112 33 1 0 0.892665 12.581533 3.498830 34 1 0 0.947398 8.008147 5.317027 35 1 0 -2.208161 8.960430 4.132017 36 1 0 -2.740293 7.011934 8.932385 37 1 0 -1.024547 6.795701 10.475505 38 1 0 0.629819 5.780383 11.983595 39 1 0 3.192104 4.971465 8.633561 40 1 0 1.514479 5.970985 7.117133 41 1 0 1.950675 8.702565 2.383664 42 1 0 0.410659 10.865276 -0.976101 43 1 0 -1.614028 11.500599 0.395487 44 1 0 -0.926967 11.085922 4.822152 45 1 0 -0.255378 10.104986 6.135538 46 1 0 -0.463375 6.500807 3.615221 47 1 0 -2.237252 6.493072 3.627208 48 1 0 -1.365196 7.414070 2.394245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899003 0.000000 3 F 8.713656 5.416536 0.000000 4 O 4.654700 4.233165 4.794042 0.000000 5 N 5.467694 3.896769 5.601868 2.835721 0.000000 6 N 5.938925 5.197445 6.234865 3.090077 1.352097 7 N 7.652187 5.369810 5.653379 4.471204 2.188382 8 N 2.551974 5.244730 7.429532 2.781635 4.360003 9 N 9.344392 12.670937 13.203858 9.034373 10.131981 10 C 7.221323 5.873651 6.212373 4.052924 2.082753 11 C 6.630969 4.062598 5.230091 3.784480 1.345253 12 C 4.112773 3.000595 5.820746 2.422004 1.446810 13 C 4.043151 2.871818 4.880455 1.404793 2.497626 14 C 2.845479 2.993370 5.875561 2.437176 3.847282 15 C 3.701163 3.808723 5.598841 2.951139 5.053197 16 C 1.736482 4.212324 7.169136 2.944773 4.265459 17 C 1.719293 6.319336 9.539101 5.000849 5.934696 18 C 2.540948 6.332377 8.803698 4.101887 5.336241 19 C 8.190421 11.559193 12.303965 8.004855 9.138093 20 C 3.986013 7.618052 9.511215 4.779008 6.034972 21 C 4.702219 8.696660 10.859618 6.095011 7.019385 22 C 6.074578 9.922120 11.662234 6.981084 7.923130 23 C 6.760693 10.195602 11.255396 6.787112 7.968844 24 C 6.291611 9.297294 9.960349 5.634796 7.114949 25 C 4.977280 7.979995 9.016998 4.499767 6.098952 26 C 5.267783 2.371651 3.619395 2.356385 3.024322 27 C 6.426008 3.620209 2.345494 2.648571 3.661862 28 C 7.587521 4.072763 1.343773 4.031680 4.679141 29 C 7.827375 3.614604 2.347897 4.942247 5.156264 30 C 6.911653 2.344343 3.604156 4.792339 4.722848 31 C 5.598171 1.358265 4.058460 3.679462 3.693635 32 H 7.999968 6.947771 6.874844 4.781468 3.124604 33 H 6.828941 3.470895 4.994475 4.266559 2.134850 34 H 4.147483 4.777407 5.742319 0.975443 3.190587 35 H 2.841477 2.273221 6.216146 3.353442 4.124628 36 H 2.455447 7.230858 10.617406 6.063929 6.862370 37 H 4.426255 8.698382 11.378490 6.592648 7.268591 38 H 6.772885 10.779856 12.707285 8.000713 8.768723 39 H 7.115427 9.743003 9.808289 5.821759 7.442346 40 H 4.917063 7.367678 8.012980 3.652473 5.605927 41 H 6.571881 4.508087 2.586707 2.253559 3.769453 42 H 8.859237 4.504276 2.586739 5.984660 6.123951 43 H 7.343938 2.553640 4.504882 5.758809 5.451821 44 H 4.190557 2.293791 6.123846 3.357491 2.075344 45 H 3.522637 3.816722 6.768177 2.733667 2.039458 46 H 4.200975 4.644594 5.473569 2.608433 5.165196 47 H 3.440654 4.394337 6.573731 3.932244 5.958818 48 H 4.593690 3.480157 4.883800 3.354596 5.267668 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412230 6.403464 0.000000 9 N 9.125927 11.192606 7.630127 0.000000 10 C 1.317273 1.358438 5.700402 9.874337 0.000000 11 C 2.201627 1.317295 5.650764 11.289809 2.085760 12 C 2.433804 3.601489 3.366859 10.030806 3.471661 13 C 3.305600 4.410691 2.974053 10.015569 4.294546 14 C 4.606054 5.896698 2.478268 10.049569 5.724229 15 C 5.736124 6.928347 3.180174 10.371252 6.777470 16 C 4.699843 6.424952 1.299644 8.886713 5.969712 17 C 6.021838 8.041748 2.302618 7.750648 7.334623 18 C 5.220187 7.349216 1.381460 6.858762 6.519100 19 C 8.196884 10.324521 6.490040 1.156965 9.031675 20 C 5.593616 7.829702 2.467054 5.385129 6.804476 21 C 6.492902 8.744575 3.729582 4.826003 7.658789 22 C 7.211365 9.455599 4.874440 3.504826 8.265036 23 C 7.140053 9.337729 5.087540 2.591576 8.097612 24 C 6.328253 8.482236 4.253382 3.507619 7.288376 25 C 5.503047 7.689242 2.874837 4.829183 6.600933 26 C 4.050962 4.386445 4.434764 11.359002 4.682209 27 C 4.430543 4.484114 5.200329 11.544794 4.808428 28 C 5.519390 5.071424 6.546348 12.862750 5.666744 29 C 6.209850 5.545593 7.213220 13.940822 6.346504 30 C 5.946037 5.462909 6.687079 13.797177 6.251111 31 C 4.933689 4.903678 5.360346 12.570253 5.468135 32 H 2.097515 2.150111 6.314961 9.560348 1.080776 33 H 3.230457 2.143937 6.154054 12.242172 3.145044 34 H 3.194338 4.962546 1.954990 8.166155 4.319732 35 H 5.088842 6.145443 3.317592 10.940940 6.150010 36 H 6.893208 8.935788 3.344482 7.700202 8.190615 37 H 6.857871 9.068021 4.065330 5.629713 8.050676 38 H 8.037342 10.262375 5.831538 3.484041 9.058607 39 H 6.591726 8.627125 4.893819 3.489341 7.429020 40 H 5.101984 7.179583 2.528531 5.643155 6.177238 41 H 4.216895 4.530018 4.953492 10.749810 4.598678 42 H 7.157522 6.272636 8.286137 14.944502 7.173683 43 H 6.738430 6.140245 7.440217 14.700166 7.020536 44 H 3.260410 3.963811 4.084831 10.963368 4.120343 45 H 2.509945 4.179083 2.754952 9.207370 3.738195 46 H 5.625046 6.938736 3.005967 9.654536 6.645527 47 H 6.629961 7.919558 3.470379 10.540801 7.734827 48 H 6.094988 6.952549 4.187826 11.337975 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381717 1.552040 0.000000 14 C 4.801038 2.546399 1.563584 0.000000 15 C 5.892447 3.919367 2.561283 1.535069 0.000000 16 C 5.456881 2.975881 2.527190 1.506704 2.481804 17 C 7.230697 4.806035 4.827242 3.916560 4.667304 18 C 6.670944 4.391136 4.280517 3.673820 4.351494 19 C 10.335255 8.959360 8.936838 8.923736 9.274923 20 C 7.370353 5.364948 5.292833 4.938519 5.488169 21 C 8.349540 6.398534 6.529770 6.144866 6.774809 22 C 9.219702 7.474804 7.595530 7.342151 7.890779 23 C 9.218163 7.666741 7.632407 7.541543 7.940022 24 C 8.339167 6.828812 6.607366 6.601065 6.881288 25 C 7.372458 5.635355 5.354612 5.241001 5.571285 26 C 3.312730 2.514789 1.525449 2.537096 3.000089 27 C 3.714718 3.580272 2.535294 3.621696 3.665542 28 C 4.381188 4.715812 3.805695 4.765107 4.657535 29 C 4.703040 5.072918 4.347160 5.118546 5.098345 30 C 4.386498 4.384753 3.844005 4.416998 4.641234 31 C 3.696661 3.103812 2.557417 3.121887 3.619727 32 H 3.128812 4.457660 5.221269 6.625643 7.626158 33 H 1.080463 2.866002 3.582460 4.881408 5.917489 34 H 4.338317 2.647759 1.931231 2.503917 3.102252 35 H 4.929648 2.743638 2.164486 1.092105 2.154426 36 H 8.154758 5.767008 5.886581 4.952448 5.664169 37 H 8.592951 6.547793 6.816107 6.306864 7.048666 38 H 10.053789 8.333388 8.555021 8.272104 8.869226 39 H 8.586133 7.286569 6.950352 7.077770 7.223783 40 H 6.827443 5.151426 4.641202 4.617597 4.798714 41 H 3.987627 3.823206 2.730370 3.865652 3.818626 42 H 5.533655 6.119654 5.429922 6.168926 6.062159 43 H 5.039587 5.061267 4.689256 5.087832 5.352298 44 H 2.734938 1.090096 2.183880 2.822813 4.232999 45 H 3.301405 1.089498 2.177311 2.731739 4.177410 46 H 6.054627 4.216479 2.778099 2.167473 1.091062 47 H 6.849325 4.714009 3.512352 2.172935 1.092074 48 H 5.884430 4.246135 2.832754 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028603 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267214 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418296 25 C 4.158729 3.753411 2.486609 3.719396 1.397761 26 C 3.869810 6.254698 5.767872 10.308113 6.777402 27 C 4.880026 7.248863 6.573116 10.557975 7.394231 28 C 6.129724 8.535389 7.921591 11.895685 8.771845 29 C 6.575769 8.987862 8.559759 12.934490 9.560385 30 C 5.868092 8.212984 7.964357 12.740850 9.099202 31 C 4.528528 6.855005 6.612108 11.494043 7.768910 32 H 6.749525 7.925235 7.022303 8.811500 7.094369 33 H 5.745182 7.656582 7.228622 11.258587 8.076297 34 H 2.469004 4.220077 3.205836 7.110661 3.805744 35 H 2.119847 4.263610 4.330989 9.801670 5.703152 36 H 3.490551 1.079160 2.204016 6.596967 2.931543 37 H 4.821478 2.743570 2.723889 4.582663 2.157449 38 H 6.860643 5.068820 4.645556 2.670836 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779342 4.020173 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305173 9.805936 6.940197 42 H 7.639350 10.053369 9.635627 13.953584 10.630643 43 H 6.506939 8.764966 8.657317 13.625804 9.867026 44 H 3.398079 5.168832 5.020390 9.876370 6.133996 45 H 2.560502 3.945792 3.543683 8.122105 4.482024 46 H 2.769925 4.798400 4.201943 8.595253 5.103507 47 H 2.685967 4.466546 4.389352 9.435917 5.581504 48 H 3.436685 5.699903 5.408060 10.257150 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082729 9.042469 7.942099 6.732787 27 C 8.717603 9.627886 9.390092 8.176924 7.091245 28 C 10.097776 11.009907 10.750458 9.516748 8.453440 29 C 10.848436 11.859600 11.726847 10.548751 9.404935 30 C 10.320833 11.430479 11.459376 10.376022 9.145147 31 C 8.966042 10.097985 10.185415 9.152679 7.891676 32 H 7.855116 8.292005 8.021271 7.269137 6.774983 33 H 9.084507 10.038630 10.091944 9.193933 8.147602 34 H 5.126732 6.014296 5.856817 4.743214 3.560479 35 H 6.797679 8.066558 8.396300 7.543762 6.170795 36 H 2.929184 4.245964 5.260079 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389395 2.141722 1.082834 41 H 8.282467 9.078485 8.709035 7.443228 6.458447 42 H 11.925491 12.926096 12.765297 11.566951 10.444316 43 H 11.040961 12.202750 12.315632 11.279269 10.015933 44 H 7.088960 8.242583 8.555208 7.784531 6.554313 45 H 5.413280 6.510762 6.810468 6.097309 4.912059 46 H 6.457279 7.444871 7.323673 6.168299 4.937985 47 H 6.777354 7.933163 8.086340 7.122103 5.809994 48 H 7.837653 8.941657 8.944173 7.835813 6.553231 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383222 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656173 5.649910 6.484499 7.252549 7.258374 33 H 3.142389 3.628062 4.034481 4.052564 3.612991 34 H 3.201414 3.615381 4.998362 5.879892 5.637553 35 H 2.759144 4.034351 4.986162 5.041301 4.089314 36 H 7.308607 8.324102 9.605188 10.027079 9.208002 37 H 8.336865 9.153584 10.518968 11.155278 10.503661 38 H 10.057953 10.648563 12.032165 12.851699 12.376179 39 H 8.168820 8.220393 9.508608 10.633608 10.601850 40 H 5.918504 6.160947 7.501484 8.502958 8.335514 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728191 3.972039 4.902318 4.955982 4.024011 45 H 3.460243 4.489883 5.708544 6.125553 5.417825 46 H 3.319314 3.650740 4.733150 5.439818 5.223285 47 H 4.010574 4.727226 5.639678 5.964330 5.413313 48 H 2.673699 3.195880 3.932206 4.244264 3.860170 31 32 33 34 35 31 C 0.000000 32 H 6.509115 0.000000 33 H 3.124194 4.158894 0.000000 34 H 4.436717 4.949100 4.921859 0.000000 35 H 2.822892 7.125375 4.809203 3.502662 0.000000 36 H 7.853031 8.730466 8.587336 5.259498 5.208007 37 H 9.127650 8.313552 9.264207 5.654068 6.806381 38 H 11.028601 9.041798 10.877313 7.036115 8.933873 39 H 9.453451 7.321568 9.463932 5.025887 8.083229 40 H 7.139993 6.421328 7.561621 2.777048 5.630786 41 H 3.363077 5.298609 4.172454 3.177011 4.518755 42 H 3.383904 8.037487 4.816937 6.932152 6.048101 43 H 2.131886 8.047909 4.133118 6.555888 4.557094 44 H 2.787644 5.156052 2.701683 3.637423 2.575939 45 H 4.093564 4.586326 3.795196 2.552129 3.022824 46 H 4.244893 7.387747 6.231181 2.675537 3.059591 47 H 4.434739 8.578284 6.847059 3.910618 2.518637 48 H 3.076726 7.890738 5.746366 3.774079 2.474201 36 37 38 39 40 36 H 0.000000 37 H 2.317706 0.000000 38 H 4.710016 2.458074 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829834 10.121387 7.384001 5.482474 42 H 11.088501 12.237669 13.923286 11.611161 9.522234 43 H 9.710572 11.139583 13.116400 11.558303 9.249038 44 H 6.064614 7.097599 9.047573 8.299408 6.114751 45 H 4.854290 5.511652 7.327041 6.669204 4.602813 46 H 5.806707 6.889512 8.470169 6.394151 4.056601 47 H 5.354173 6.961422 8.863250 7.540342 5.150498 48 H 6.693272 8.112040 9.929987 8.103356 5.716704 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461775 5.954634 4.498819 0.000000 45 H 4.572747 7.183109 6.061505 1.771511 0.000000 46 H 3.491720 6.394745 6.057112 4.763914 4.402882 47 H 4.895609 6.878813 5.992308 4.923313 4.823429 48 H 3.557433 5.140400 4.555948 4.423717 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307469 0.0724191 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5000050621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2446 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000102 -0.000000310 -0.000000579 2 9 0.000000019 0.000000118 -0.000000097 3 9 0.000000469 0.000000894 0.000000510 4 8 -0.000000110 0.000000382 -0.000000022 5 7 -0.000000153 -0.000000249 0.000000474 6 7 -0.000000458 -0.000000063 0.000000290 7 7 -0.000000585 0.000000548 0.000001011 8 7 0.000000308 -0.000000436 0.000000054 9 7 -0.000000326 -0.000000460 0.000000077 10 6 -0.000000379 0.000000325 0.000000587 11 6 0.000000305 0.000000649 0.000000325 12 6 -0.000000331 0.000000307 0.000000512 13 6 0.000000582 -0.000000119 0.000000077 14 6 -0.000000408 -0.000000375 -0.000000335 15 6 0.000000643 0.000000059 -0.000000467 16 6 -0.000000249 0.000000318 -0.000000385 17 6 -0.000000218 -0.000000614 -0.000000586 18 6 -0.000000139 -0.000000314 -0.000000447 19 6 -0.000000355 -0.000000359 -0.000000130 20 6 -0.000000215 -0.000000416 -0.000000169 21 6 -0.000000405 -0.000000329 -0.000000257 22 6 -0.000000502 -0.000000582 -0.000000038 23 6 -0.000000328 -0.000000375 -0.000000157 24 6 0.000000067 -0.000000285 -0.000000207 25 6 -0.000000135 -0.000000364 -0.000000261 26 6 0.000000198 0.000000290 0.000000074 27 6 0.000000222 0.000000656 0.000000277 28 6 0.000000951 0.000000585 0.000000003 29 6 0.000000242 0.000000555 0.000000408 30 6 0.000000303 0.000000445 0.000000088 31 6 0.000000410 0.000000259 -0.000000006 32 1 -0.000000510 0.000000287 0.000000840 33 1 -0.000000251 0.000000149 0.000000534 34 1 0.000000117 0.000000090 0.000000047 35 1 0.000000109 -0.000000382 -0.000000234 36 1 -0.000000249 -0.000000825 -0.000000630 37 1 -0.000000433 -0.000000691 -0.000000448 38 1 -0.000000530 -0.000000704 -0.000000270 39 1 -0.000000056 -0.000000099 -0.000000011 40 1 0.000000002 -0.000000053 -0.000000132 41 1 0.000000442 0.000000462 0.000000275 42 1 0.000000633 0.000000733 0.000000230 43 1 0.000000384 0.000000345 0.000000078 44 1 -0.000000186 -0.000000192 0.000000190 45 1 -0.000000249 -0.000000080 0.000000106 46 1 0.000000463 0.000000042 -0.000000324 47 1 0.000000465 -0.000000013 -0.000000605 48 1 0.000000528 0.000000193 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000112 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 35 DE= 2.55D-11 DEPred=-7.36D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00291 0.00329 0.00425 0.00763 Eigenvalues --- 0.00999 0.01047 0.01349 0.01433 0.01656 Eigenvalues --- 0.01825 0.01928 0.01991 0.02123 0.02140 Eigenvalues --- 0.02177 0.02188 0.02216 0.02220 0.02229 Eigenvalues --- 0.02236 0.02239 0.02247 0.02264 0.02275 Eigenvalues --- 0.02287 0.02297 0.02300 0.02311 0.02326 Eigenvalues --- 0.02505 0.02549 0.02654 0.03257 0.03578 Eigenvalues --- 0.04360 0.04713 0.04941 0.05133 0.05487 Eigenvalues --- 0.05518 0.05624 0.05996 0.06567 0.06889 Eigenvalues --- 0.07326 0.08293 0.09174 0.09527 0.12717 Eigenvalues --- 0.15376 0.15679 0.15814 0.15925 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16053 0.16301 0.17185 0.17502 Eigenvalues --- 0.19194 0.19299 0.21056 0.22027 0.22163 Eigenvalues --- 0.22644 0.22993 0.23261 0.23530 0.23659 Eigenvalues --- 0.24111 0.24592 0.24894 0.24991 0.25036 Eigenvalues --- 0.25059 0.25354 0.25719 0.25902 0.26686 Eigenvalues --- 0.27674 0.28933 0.29544 0.30403 0.30998 Eigenvalues --- 0.32618 0.33510 0.34031 0.34577 0.34650 Eigenvalues --- 0.34726 0.34955 0.35032 0.35209 0.35476 Eigenvalues --- 0.35532 0.35555 0.35577 0.35598 0.35654 Eigenvalues --- 0.35796 0.35959 0.36100 0.36213 0.37635 Eigenvalues --- 0.39048 0.39551 0.40559 0.42456 0.42783 Eigenvalues --- 0.43369 0.43704 0.45872 0.46097 0.46815 Eigenvalues --- 0.47085 0.47207 0.47326 0.47805 0.48089 Eigenvalues --- 0.48492 0.48888 0.50584 0.51756 0.52394 Eigenvalues --- 0.53088 0.53912 0.55625 0.59255 0.59962 Eigenvalues --- 0.65273 0.67953 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.83439044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29985052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.204885D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973627 7.928307 6.666321 2 9 0 -2.012128 10.806852 2.820626 3 9 0 2.347943 9.408373 -0.072970 4 8 0 1.087468 8.426232 4.446924 5 7 0 1.127588 11.186093 5.097251 6 7 0 2.117629 10.906783 5.974731 7 7 0 2.737391 12.579419 4.591095 8 7 0 -0.487007 7.382604 6.488840 9 7 0 3.761048 4.252728 12.000350 10 6 0 3.055586 11.765481 5.631100 11 6 0 1.519770 12.182391 4.282824 12 6 0 -0.105043 10.428597 5.106130 13 6 0 -0.056466 9.192655 4.168624 14 6 0 -1.346567 8.331804 4.367055 15 6 0 -1.353505 7.107216 3.441435 16 6 0 -1.470714 7.876728 5.798015 17 6 0 -2.190345 7.236035 8.031310 18 6 0 -0.870737 7.019001 7.765153 19 6 0 2.981789 4.723966 11.286728 20 6 0 0.123783 6.437845 8.684454 21 6 0 -0.112215 6.381196 10.061854 22 6 0 0.818533 5.818618 10.917115 23 6 0 2.013399 5.306741 10.403150 24 6 0 2.264185 5.366727 9.030199 25 6 0 1.324696 5.928485 8.182362 26 6 0 0.058024 9.654070 2.719148 27 6 0 1.168262 9.311382 1.951947 28 6 0 1.265869 9.754712 0.644588 29 6 0 0.293969 10.539149 0.050136 30 6 0 -0.818772 10.888931 0.804414 31 6 0 -0.913278 10.444056 2.109436 32 1 0 4.001369 11.812127 6.152056 33 1 0 0.892553 12.581587 3.498833 34 1 0 0.947419 8.008161 5.317035 35 1 0 -2.208146 8.960392 4.131997 36 1 0 -2.740264 7.012012 8.932414 37 1 0 -1.024440 6.795901 10.475532 38 1 0 0.629900 5.780527 11.983619 39 1 0 3.191979 4.971185 8.633531 40 1 0 1.514378 5.970762 7.117109 41 1 0 1.950706 8.702599 2.383682 42 1 0 0.410672 10.865271 -0.976101 43 1 0 -1.614033 11.500565 0.395473 44 1 0 -0.927002 11.085904 4.822159 45 1 0 -0.255367 10.104993 6.135542 46 1 0 -0.463310 6.500790 3.615266 47 1 0 -2.237187 6.493034 3.627213 48 1 0 -1.365114 7.414027 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898966 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233166 4.794042 0.000000 5 N 5.467643 3.896751 5.601852 2.835731 0.000000 6 N 5.938898 5.197428 6.234819 3.090075 1.352097 7 N 7.652133 5.369775 5.653380 4.471241 2.188382 8 N 2.551974 5.244737 7.429538 2.781646 4.360042 9 N 9.344389 12.670969 13.203886 9.034402 10.132099 10 C 7.221288 5.873624 6.212337 4.052943 2.082753 11 C 6.630905 4.062565 5.230104 3.784514 1.345254 12 C 4.112715 3.000597 5.820745 2.422003 1.446810 13 C 4.043129 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437175 3.847285 15 C 3.701199 3.808739 5.598847 2.951128 5.053196 16 C 1.736481 4.212316 7.169138 2.944774 4.265459 17 C 1.719293 6.319314 9.539102 5.000845 5.934673 18 C 2.540948 6.332372 8.803702 4.101891 5.336259 19 C 8.190418 11.559221 12.303989 8.004882 9.138203 20 C 3.986012 7.618058 9.511225 4.779020 6.035023 21 C 4.702221 8.696637 10.859596 6.094986 7.019361 22 C 6.074580 9.922109 11.662220 6.981070 7.923138 23 C 6.760690 10.195624 11.255416 6.787135 7.968940 24 C 6.291605 9.297344 9.960401 5.634860 7.115121 25 C 4.977274 7.980042 9.017048 4.499835 6.099115 26 C 5.267764 2.371651 3.619395 2.356385 3.024307 27 C 6.425999 3.620209 2.345494 2.648571 3.661848 28 C 7.587513 4.072764 1.343772 4.031681 4.679122 29 C 7.827361 3.614604 2.347897 4.942247 5.156242 30 C 6.911631 2.344343 3.604156 4.792339 4.722825 31 C 5.598145 1.358265 4.058460 3.679463 3.693615 32 H 7.999944 6.947744 6.874794 4.781483 3.124603 33 H 6.828861 3.470853 4.994520 4.266596 2.134850 34 H 4.147476 4.777410 5.742317 0.975443 3.190614 35 H 2.841471 2.273221 6.216138 3.353442 4.124631 36 H 2.455450 7.230833 10.617407 6.063924 6.862340 37 H 4.426259 8.698324 11.378439 6.592590 7.268488 38 H 6.772889 10.779828 12.707253 8.000681 8.768689 39 H 7.115419 9.743080 9.808373 5.821855 7.442585 40 H 4.917051 7.367752 8.013066 3.652598 5.606167 41 H 6.571878 4.508087 2.586707 2.253559 3.769446 42 H 8.859224 4.504276 2.586739 5.984660 6.123928 43 H 7.343912 2.553641 4.504882 5.758809 5.451797 44 H 4.190468 2.293797 6.123860 3.357491 2.075344 45 H 3.522588 3.816737 6.768169 2.733656 2.039458 46 H 4.201004 4.644616 5.473597 2.608428 5.165201 47 H 3.440717 4.394343 6.573733 3.932239 5.958819 48 H 4.593727 3.480183 4.883791 3.354572 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412287 6.403520 0.000000 9 N 9.126082 11.192798 7.630127 0.000000 10 C 1.317273 1.358438 5.700465 9.874538 0.000000 11 C 2.201627 1.317294 5.650807 11.289956 2.085759 12 C 2.433804 3.601489 3.366877 10.030867 3.471660 13 C 3.305594 4.410702 2.974063 10.015599 4.294548 14 C 4.606061 5.896706 2.478265 10.049567 5.724238 15 C 5.736120 6.928359 3.180147 10.371199 6.777474 16 C 4.699858 6.424960 1.299645 8.886713 5.969728 17 C 6.021839 8.041730 2.302619 7.750644 7.334622 18 C 5.220229 7.349250 1.381459 6.858761 6.519147 19 C 8.197030 10.324697 6.490040 1.156965 9.031861 20 C 5.593695 7.829781 2.467053 5.385128 6.804568 21 C 6.492898 8.744566 3.729573 4.826004 7.658791 22 C 7.211396 9.455632 4.874433 3.504826 8.265080 23 C 7.140184 9.337880 5.087539 2.591577 8.097774 24 C 6.328474 8.482482 4.253389 3.507619 7.288639 25 C 5.503256 7.689462 2.874847 4.829183 6.601170 26 C 4.050936 4.386440 4.434771 11.359032 4.682189 27 C 4.430507 4.484120 5.200337 11.544823 4.808405 28 C 5.519347 5.071417 6.546355 12.862779 5.666708 29 C 6.209808 5.545567 7.213225 13.940852 6.346462 30 C 5.946003 5.462874 6.687085 13.797207 6.251070 31 C 4.933662 4.903650 5.360352 12.570284 5.468104 32 H 2.097515 2.150111 6.315031 9.560586 1.080776 33 H 3.230456 2.143937 6.154084 12.242302 3.145044 34 H 3.194365 4.962599 1.955001 8.166180 4.319776 35 H 5.088854 6.145442 3.317596 10.940949 6.150017 36 H 6.893204 8.935758 3.344482 7.700191 8.190606 37 H 6.857781 9.067914 4.065313 5.629715 8.050582 38 H 8.037324 10.262352 5.831529 3.484041 9.058595 39 H 6.592023 8.627466 4.893831 3.489340 7.429378 40 H 5.102278 7.179892 2.528549 5.643156 6.177565 41 H 4.216862 4.530042 4.953500 10.749837 4.598666 42 H 7.157478 6.272606 8.286141 14.944531 7.173635 43 H 6.738397 6.140200 7.440222 14.700197 7.020492 44 H 3.260411 3.963805 4.084832 10.963418 4.120341 45 H 2.509948 4.179079 2.754973 9.207420 3.738194 46 H 5.625043 6.938765 3.005926 9.654462 6.645539 47 H 6.629965 7.919569 3.470356 10.540741 7.734837 48 H 6.094967 6.952547 4.187800 11.337917 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975869 2.527187 1.506703 2.481805 17 C 7.230666 4.805998 4.827229 3.916559 4.667317 18 C 6.670962 4.391131 4.280517 3.673817 4.351480 19 C 10.335389 8.959416 8.936866 8.923734 9.274872 20 C 7.370409 5.364966 5.292843 4.938516 5.488140 21 C 8.349517 6.398493 6.529745 6.144854 6.774796 22 C 9.219715 7.474787 7.595516 7.342142 7.890755 23 C 9.218276 7.666787 7.632429 7.541539 7.939976 24 C 8.339364 6.828915 6.607424 6.601070 6.881225 25 C 7.372638 5.635456 5.354671 5.241007 5.571225 26 C 3.312731 2.514789 1.525448 2.537097 3.000097 27 C 3.714732 3.580271 2.535294 3.621697 3.665547 28 C 4.381193 4.715811 3.805695 4.765108 4.657543 29 C 4.703029 5.072919 4.347160 5.118547 5.098357 30 C 4.386473 4.384755 3.844005 4.416999 4.641249 31 C 3.696639 3.103813 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221270 6.625655 7.626161 33 H 1.080463 2.866002 3.582474 4.881406 5.917500 34 H 4.338361 2.647766 1.931232 2.503913 3.102229 35 H 4.929643 2.743648 2.164489 1.092105 2.154425 36 H 8.154716 5.766966 5.886567 4.952448 5.664187 37 H 8.592841 6.547691 6.816047 6.306842 7.048668 38 H 10.053754 8.333340 8.554990 8.272091 8.869211 39 H 8.586409 7.286718 6.950439 7.077781 7.223705 40 H 6.827703 5.151587 4.641304 4.617610 4.798631 41 H 3.987656 3.823204 2.730369 3.865652 3.818625 42 H 5.533642 6.119654 5.429922 6.168927 6.062171 43 H 5.039554 5.061270 4.689257 5.087833 5.352315 44 H 2.734933 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177312 2.731751 4.177413 46 H 6.054654 4.216479 2.778104 2.167473 1.091061 47 H 6.849330 4.714009 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607510 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453573 2.418296 25 C 4.158735 3.753400 2.486608 3.719396 1.397761 26 C 3.869807 6.254688 5.767872 10.308140 6.777411 27 C 4.880027 7.248860 6.573119 10.558001 7.394241 28 C 6.129725 8.535386 7.921594 11.895710 8.771854 29 C 6.575767 8.987854 8.559758 12.934516 9.560392 30 C 5.868087 8.212971 7.964354 12.740877 9.099209 31 C 4.528523 6.854990 6.612105 11.494070 7.768917 32 H 6.749548 7.925246 7.022361 8.811720 7.094478 33 H 5.745169 7.656535 7.228626 11.258704 8.076338 34 H 2.469004 4.220075 3.205840 7.110684 3.805756 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743588 2.723886 4.582665 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182478 5.870402 4.631770 2.672967 3.401105 40 H 3.779350 4.020155 2.684687 4.592768 2.146740 41 H 4.903657 7.155055 6.305178 9.805961 6.940208 42 H 7.639349 10.053362 9.635627 13.953609 10.630650 43 H 6.506934 8.764950 8.657313 13.625831 9.867033 44 H 3.398048 5.168769 5.020366 9.876413 6.133997 45 H 2.560499 3.945757 3.543679 8.122151 4.482040 46 H 2.769921 4.798404 4.201916 8.595181 5.103461 47 H 2.685977 4.466578 4.389347 9.435861 5.581479 48 H 3.436686 5.699917 5.408047 10.257096 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040897 9.082716 9.042491 7.942155 6.732841 27 C 8.717580 9.627873 9.390114 8.176980 7.091300 28 C 10.097754 11.009893 10.750478 9.516802 8.453491 29 C 10.848413 11.859587 11.726868 10.548802 9.404983 30 C 10.320809 11.430466 11.459396 10.376074 9.145195 31 C 8.966018 10.097972 10.185437 9.152731 7.891725 32 H 7.855132 8.292067 8.021463 7.269436 6.775246 33 H 9.084473 10.038632 10.092040 9.194106 8.147758 34 H 5.126710 6.014283 5.856838 4.743273 3.560546 35 H 6.797675 8.066557 8.396306 7.543776 6.170809 36 H 2.929199 4.245971 5.260069 5.268875 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282444 9.078471 8.709055 7.443286 6.458505 42 H 11.925468 12.926083 12.765317 11.567002 10.444363 43 H 11.040938 12.202739 12.315653 11.279318 10.015979 44 H 7.088904 8.242552 8.555240 7.784617 6.554393 45 H 5.413233 6.510738 6.810507 6.097405 4.912157 46 H 6.457250 7.444829 7.323606 6.168211 4.937901 47 H 6.777361 7.933154 8.086290 7.122020 5.809914 48 H 7.837636 8.941629 8.944124 7.835749 6.553172 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656150 5.649879 6.484453 7.252497 7.258328 33 H 3.142404 3.628100 4.034515 4.052576 3.612978 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041293 4.089307 36 H 7.308595 8.324098 9.605185 10.027070 9.207987 37 H 8.336807 9.153529 10.518914 11.155223 10.503605 38 H 10.057922 10.648531 12.032134 12.851667 12.376149 39 H 8.168905 8.220481 9.508693 10.633689 10.601930 40 H 5.918597 6.161042 7.501571 8.503038 8.335592 41 H 2.144780 1.081309 2.144852 3.400460 3.865765 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728201 3.972049 4.902332 4.955998 4.024026 45 H 3.460244 4.489878 5.708540 6.125555 5.417832 46 H 3.319336 3.650766 4.733181 5.439850 5.223316 47 H 4.010576 4.727228 5.639680 5.964333 5.413317 48 H 2.673699 3.195870 3.932203 4.244272 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124178 4.158894 0.000000 34 H 4.436718 4.949145 4.921900 0.000000 35 H 2.822887 7.125384 4.809187 3.502663 0.000000 36 H 7.853014 8.730470 8.587277 5.259495 5.208007 37 H 9.127593 8.313466 9.264089 5.654016 6.806366 38 H 11.028571 9.041799 10.877270 7.036087 8.933869 39 H 9.453531 7.321975 9.464180 5.025974 8.083250 40 H 7.140074 6.421681 7.561851 2.777175 5.630805 41 H 3.363077 5.298587 4.172505 3.177009 4.518751 42 H 3.383904 8.037429 4.816948 6.932152 6.048093 43 H 2.131886 8.047860 4.133089 6.555889 4.557088 44 H 2.787656 5.156051 2.701673 3.637425 2.575938 45 H 4.093572 4.586325 3.795190 2.552127 3.022854 46 H 4.244919 7.387758 6.231213 2.675508 3.059592 47 H 4.434743 8.578295 6.847059 3.910603 2.518631 48 H 3.076743 7.890720 5.746374 3.774046 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710033 2.458078 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290158 4.949890 2.472455 0.000000 41 H 8.230989 8.829781 10.121355 7.384093 5.482577 42 H 11.088492 12.237615 13.923255 11.611242 9.522312 43 H 9.710554 11.139527 13.116371 11.558380 9.249111 44 H 6.064545 7.097481 9.047512 8.299539 6.114884 45 H 4.854250 5.511541 7.326985 6.669343 4.602970 46 H 5.806715 6.889500 8.470137 6.394045 4.056487 47 H 5.354212 6.961463 8.863260 7.540231 5.150377 48 H 6.693291 8.112037 9.929968 8.103277 5.716626 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461784 5.954651 4.498834 0.000000 45 H 4.572736 7.183111 6.061516 1.771511 0.000000 46 H 3.491738 6.394778 6.057142 4.763914 4.402875 47 H 4.895609 6.878815 5.992313 4.923305 4.823439 48 H 3.557413 5.140409 4.555972 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983126807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000001 0.000032 -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 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3043 2474. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000253 -0.000000424 -0.000000479 2 9 0.000000096 0.000000082 -0.000000038 3 9 0.000000666 0.000000830 0.000000360 4 8 0.000000315 0.000000162 0.000000166 5 7 -0.000000200 0.000000136 0.000000338 6 7 -0.000000345 0.000000220 0.000000623 7 7 -0.000000203 0.000000141 0.000000572 8 7 -0.000000033 -0.000000159 -0.000000383 9 7 -0.000000275 -0.000000451 0.000000076 10 6 -0.000000244 0.000000398 0.000000851 11 6 -0.000000589 0.000000391 0.000000607 12 6 -0.000000019 0.000000150 0.000000028 13 6 -0.000000143 -0.000000064 0.000000163 14 6 0.000000115 0.000000259 -0.000000324 15 6 0.000000268 -0.000000082 -0.000000414 16 6 0.000000065 -0.000000476 -0.000000295 17 6 -0.000000132 -0.000000633 -0.000000518 18 6 -0.000000146 -0.000000397 -0.000000195 19 6 -0.000000657 -0.000000177 -0.000000348 20 6 -0.000000278 -0.000000353 -0.000000400 21 6 -0.000000399 -0.000000624 -0.000000114 22 6 -0.000000567 -0.000000551 -0.000000172 23 6 -0.000000094 -0.000000494 -0.000000087 24 6 -0.000000115 -0.000000197 -0.000000119 25 6 0.000000057 -0.000000211 -0.000000215 26 6 0.000000285 0.000000274 0.000000046 27 6 0.000000309 0.000000468 0.000000303 28 6 0.000000531 0.000000681 0.000000200 29 6 0.000000457 0.000000595 0.000000245 30 6 0.000000326 0.000000406 0.000000168 31 6 0.000000274 0.000000216 -0.000000045 32 1 -0.000000418 0.000000290 0.000000891 33 1 -0.000000102 0.000000315 0.000000620 34 1 0.000000157 0.000000127 -0.000000093 35 1 0.000000142 -0.000000214 -0.000000218 36 1 -0.000000318 -0.000000687 -0.000000573 37 1 -0.000000457 -0.000000768 -0.000000362 38 1 -0.000000612 -0.000000721 -0.000000277 39 1 -0.000000001 0.000000003 -0.000000053 40 1 0.000000110 -0.000000034 -0.000000079 41 1 0.000000397 0.000000509 0.000000262 42 1 0.000000615 0.000000747 0.000000269 43 1 0.000000346 0.000000373 0.000000106 44 1 -0.000000174 -0.000000118 0.000000174 45 1 -0.000000325 -0.000000200 0.000000004 46 1 0.000000507 0.000000124 -0.000000315 47 1 0.000000535 -0.000000019 -0.000000586 48 1 0.000000527 0.000000158 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000372 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 0.000000074 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 36 DE= -4.55D-13 DEPred=-1.20D-10 R= 3.77D-03 Trust test= 3.77D-03 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00259 0.00314 0.00349 0.00791 Eigenvalues --- 0.00998 0.01086 0.01412 0.01453 0.01660 Eigenvalues --- 0.01824 0.01934 0.02011 0.02123 0.02137 Eigenvalues --- 0.02177 0.02188 0.02218 0.02220 0.02229 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02276 Eigenvalues --- 0.02293 0.02295 0.02303 0.02304 0.02324 Eigenvalues --- 0.02509 0.02543 0.02628 0.03276 0.03585 Eigenvalues --- 0.04381 0.04716 0.05055 0.05136 0.05458 Eigenvalues --- 0.05562 0.05625 0.05991 0.06613 0.06882 Eigenvalues --- 0.07351 0.08296 0.09134 0.09551 0.12730 Eigenvalues --- 0.15539 0.15754 0.15837 0.15949 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16032 0.16041 0.16380 0.17366 0.17479 Eigenvalues --- 0.19234 0.19342 0.21085 0.22032 0.22266 Eigenvalues --- 0.22778 0.22994 0.23360 0.23567 0.23749 Eigenvalues --- 0.24108 0.24600 0.24930 0.24995 0.25041 Eigenvalues --- 0.25143 0.25395 0.25824 0.25992 0.26843 Eigenvalues --- 0.27776 0.28991 0.29542 0.30368 0.30908 Eigenvalues --- 0.32731 0.33950 0.34080 0.34581 0.34693 Eigenvalues --- 0.34729 0.34966 0.35063 0.35147 0.35478 Eigenvalues --- 0.35533 0.35564 0.35583 0.35595 0.35663 Eigenvalues --- 0.35806 0.35985 0.36084 0.36256 0.37587 Eigenvalues --- 0.39095 0.39668 0.40642 0.42462 0.42796 Eigenvalues --- 0.43416 0.43929 0.46002 0.46097 0.46763 Eigenvalues --- 0.47112 0.47213 0.47321 0.47825 0.48088 Eigenvalues --- 0.48504 0.48948 0.50430 0.51766 0.52418 Eigenvalues --- 0.53085 0.53971 0.55586 0.57053 0.59858 Eigenvalues --- 0.65693 0.67377 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.21783800D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61180 0.38820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 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-3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.494158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973634 7.928300 6.666321 2 9 0 -2.012125 10.806862 2.820628 3 9 0 2.347933 9.408355 -0.072974 4 8 0 1.087464 8.426228 4.446923 5 7 0 1.127599 11.186088 5.097250 6 7 0 2.117638 10.906773 5.974730 7 7 0 2.737413 12.579398 4.591086 8 7 0 -0.487010 7.382611 6.488844 9 7 0 3.761056 4.252746 12.000352 10 6 0 3.055602 11.765462 5.631094 11 6 0 1.519787 12.182381 4.282819 12 6 0 -0.105037 10.428599 5.106129 13 6 0 -0.056469 9.192656 4.168625 14 6 0 -1.346573 8.331811 4.367059 15 6 0 -1.353520 7.107224 3.441437 16 6 0 -1.470718 7.876732 5.798019 17 6 0 -2.190351 7.236026 8.031309 18 6 0 -0.870741 7.019001 7.765154 19 6 0 2.981795 4.723981 11.286729 20 6 0 0.123781 6.437848 8.684455 21 6 0 -0.112239 6.381150 10.061850 22 6 0 0.818511 5.818575 10.917110 23 6 0 2.013403 5.306751 10.403151 24 6 0 2.264211 5.366786 9.030207 25 6 0 1.324719 5.928539 8.182370 26 6 0 0.058021 9.654069 2.719148 27 6 0 1.168256 9.311374 1.951945 28 6 0 1.265863 9.754701 0.644585 29 6 0 0.293965 10.539143 0.050134 30 6 0 -0.818772 10.888932 0.804414 31 6 0 -0.913278 10.444059 2.109437 32 1 0 4.001387 11.812101 6.152049 33 1 0 0.892573 12.581581 3.498829 34 1 0 0.947416 8.008161 5.317035 35 1 0 -2.208149 8.960403 4.132005 36 1 0 -2.740272 7.012000 8.932411 37 1 0 -1.024485 6.795812 10.475526 38 1 0 0.629859 5.780446 11.983610 39 1 0 3.192024 4.971286 8.633543 40 1 0 1.514419 5.970853 7.117122 41 1 0 1.950697 8.702588 2.383680 42 1 0 0.410668 10.865262 -0.976103 43 1 0 -1.614031 11.500569 0.395474 44 1 0 -0.926992 11.085911 4.822159 45 1 0 -0.255363 10.104996 6.135541 46 1 0 -0.463326 6.500795 3.615263 47 1 0 -2.237202 6.493046 3.627219 48 1 0 -1.365133 7.414037 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467657 3.896753 5.601854 2.835730 0.000000 6 N 5.938910 5.197430 6.234823 3.090074 1.352097 7 N 7.652148 5.369778 5.653376 4.471234 2.188382 8 N 2.551974 5.244737 7.429536 2.781645 4.360038 9 N 9.344391 12.670966 13.203879 9.034398 10.132085 10 C 7.221302 5.873626 6.212338 4.052939 2.082753 11 C 6.630921 4.062568 5.230103 3.784509 1.345253 12 C 4.112730 3.000597 5.820745 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701191 3.808738 5.598843 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944775 4.265462 17 C 1.719293 6.319321 9.539100 5.000847 5.934684 18 C 2.540948 6.332376 8.803700 4.101892 5.336262 19 C 8.190419 11.559218 12.303983 8.004879 9.138190 20 C 3.986013 7.618061 9.511222 4.779020 6.035021 21 C 4.702220 8.696654 10.859608 6.095002 7.019394 22 C 6.074579 9.922123 11.662230 6.981083 7.923162 23 C 6.760692 10.195624 11.255411 6.787132 7.968930 24 C 6.291608 9.297330 9.960381 5.634840 7.115077 25 C 4.977277 7.980027 9.017028 4.499812 6.099069 26 C 5.267769 2.371652 3.619395 2.356385 3.024309 27 C 6.426001 3.620209 2.345494 2.648570 3.661850 28 C 7.587515 4.072764 1.343772 4.031679 4.679125 29 C 7.827364 3.614604 2.347897 4.942246 5.156245 30 C 6.911637 2.344343 3.604156 4.792339 4.722828 31 C 5.598152 1.358265 4.058460 3.679462 3.693618 32 H 7.999956 6.947747 6.874795 4.781478 3.124604 33 H 6.828878 3.470857 4.994518 4.266593 2.134850 34 H 4.147479 4.777411 5.742316 0.975443 3.190610 35 H 2.841472 2.273223 6.216140 3.353443 4.124632 36 H 2.455448 7.230841 10.617406 6.063927 6.862353 37 H 4.426257 8.698357 11.378464 6.592620 7.268551 38 H 6.772888 10.779850 12.707271 8.000702 8.768733 39 H 7.115423 9.743054 9.808339 5.821821 7.442513 40 H 4.917056 7.367723 8.013030 3.652550 5.606085 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859226 4.504276 2.586739 5.984659 6.123932 43 H 7.343919 2.553640 4.504882 5.758808 5.451800 44 H 4.190487 2.293798 6.123860 3.357491 2.075344 45 H 3.522603 3.816736 6.768170 2.733657 2.039459 46 H 4.200997 4.644613 5.473589 2.608429 5.165201 47 H 3.440702 4.394344 6.573730 3.932240 5.958819 48 H 4.593718 3.480179 4.883791 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403513 0.000000 9 N 9.126063 11.192775 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874513 0.000000 11 C 2.201627 1.317294 5.650802 11.289938 2.085760 12 C 2.433804 3.601489 3.366875 10.030860 3.471661 13 C 3.305594 4.410700 2.974062 10.015595 4.294547 14 C 4.606061 5.896705 2.478266 10.049568 5.724237 15 C 5.736121 6.928355 3.180152 10.371208 6.777472 16 C 4.699859 6.424960 1.299645 8.886713 5.969728 17 C 6.021849 8.041742 2.302619 7.750645 7.334633 18 C 5.220231 7.349252 1.381459 6.858762 6.519147 19 C 8.197013 10.324676 6.490040 1.156965 9.031839 20 C 5.593691 7.829776 2.467054 5.385128 6.804562 21 C 6.492933 8.744602 3.729578 4.826003 7.658828 22 C 7.211422 9.455659 4.874437 3.504826 8.265108 23 C 7.140170 9.337863 5.087540 2.591577 8.097756 24 C 6.328419 8.482422 4.253386 3.507619 7.288575 25 C 5.503200 7.689405 2.874842 4.829183 6.601108 26 C 4.050938 4.386438 4.434770 11.359027 4.682190 27 C 4.430510 4.484116 5.200335 11.544817 4.808405 28 C 5.519351 5.071414 6.546353 12.862774 5.666710 29 C 6.209812 5.545568 7.213224 13.940847 6.346464 30 C 5.946006 5.462876 6.687084 13.797203 6.251074 31 C 4.933664 4.903651 5.360352 12.570280 5.468106 32 H 2.097515 2.150111 6.315023 9.560557 1.080776 33 H 3.230457 2.143937 6.154082 12.242286 3.145044 34 H 3.194360 4.962590 1.955001 8.166177 4.319768 35 H 5.088853 6.145442 3.317595 10.940948 6.150016 36 H 6.893216 8.935774 3.344482 7.700196 8.190620 37 H 6.857850 9.067986 4.065322 5.629714 8.050655 38 H 8.037373 10.262405 5.831534 3.484041 9.058648 39 H 6.591935 8.627370 4.893825 3.489340 7.429276 40 H 5.102180 7.179793 2.528540 5.643156 6.177460 41 H 4.216864 4.530036 4.953497 10.749831 4.598664 42 H 7.157482 6.272607 8.286140 14.944526 7.173639 43 H 6.738400 6.140203 7.440222 14.700193 7.020495 44 H 3.260412 3.963807 4.084832 10.963411 4.120343 45 H 2.509949 4.179081 2.754971 9.207414 3.738196 46 H 5.625043 6.938759 3.005932 9.654473 6.645536 47 H 6.629965 7.919566 3.470360 10.540750 7.734835 48 H 6.094970 6.952545 4.187804 11.337926 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975873 2.527188 1.506703 2.481805 17 C 7.230679 4.806010 4.827233 3.916559 4.667312 18 C 6.670965 4.391136 4.280519 3.673818 4.351481 19 C 10.335373 8.959409 8.936862 8.923735 9.274880 20 C 7.370406 5.364967 5.292843 4.938517 5.488144 21 C 8.349550 6.398521 6.529761 6.144860 6.774794 22 C 9.219741 7.474808 7.595529 7.342147 7.890755 23 C 9.218264 7.666783 7.632427 7.541541 7.939983 24 C 8.339316 6.828885 6.607406 6.601067 6.881239 25 C 7.372589 5.635423 5.354651 5.241003 5.571239 26 C 3.312731 2.514789 1.525449 2.537097 3.000095 27 C 3.714731 3.580271 2.535294 3.621696 3.665544 28 C 4.381193 4.715812 3.805695 4.765107 4.657540 29 C 4.703030 5.072919 4.347160 5.118546 5.098353 30 C 4.386476 4.384755 3.844005 4.416999 4.641246 31 C 3.696641 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221269 6.625653 7.626159 33 H 1.080463 2.866002 3.582473 4.881407 5.917500 34 H 4.338355 2.647765 1.931232 2.503915 3.102234 35 H 4.929644 2.743647 2.164489 1.092104 2.154425 36 H 8.154731 5.766979 5.886571 4.952447 5.664180 37 H 8.592907 6.547744 6.816077 6.306853 7.048662 38 H 10.053801 8.333375 8.555011 8.272098 8.869208 39 H 8.586330 7.286668 6.950408 7.077774 7.223723 40 H 6.827618 5.151527 4.641264 4.617602 4.798653 41 H 3.987653 3.823204 2.730368 3.865651 3.818623 42 H 5.533644 6.119655 5.429922 6.168926 6.062167 43 H 5.039557 5.061270 4.689257 5.087833 5.352311 44 H 2.734934 1.090096 2.183880 2.822805 4.232997 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054650 4.216479 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308136 6.777411 27 C 4.880027 7.248860 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987856 8.559759 12.934512 9.560392 30 C 5.868089 8.212975 7.964356 12.740874 9.099209 31 C 4.528525 6.854995 6.612108 11.494067 7.768918 32 H 6.749547 7.925256 7.022360 8.811694 7.094470 33 H 5.745173 7.656549 7.228631 11.258690 8.076337 34 H 2.469006 4.220077 3.205842 7.110681 3.805756 35 H 2.119846 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670835 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305176 9.805956 6.940205 42 H 7.639349 10.053364 9.635628 13.953605 10.630649 43 H 6.506936 8.764955 8.657316 13.625828 9.867033 44 H 3.398053 5.168784 5.020373 9.876408 6.133999 45 H 2.560502 3.945770 3.543684 8.122146 4.482041 46 H 2.769921 4.798400 4.201919 8.595192 5.103467 47 H 2.685975 4.466568 4.389346 9.435869 5.581481 48 H 3.436685 5.699912 5.408048 10.257104 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040912 9.082728 9.042488 7.942137 6.732822 27 C 8.717594 9.627884 9.390110 8.176960 7.091279 28 C 10.097767 11.009904 10.750474 9.516783 8.453471 29 C 10.848427 11.859598 11.726864 10.548784 9.404965 30 C 10.320824 11.430478 11.459394 10.376057 9.145178 31 C 8.966034 10.097985 10.185435 9.152715 7.891708 32 H 7.855170 8.292096 8.021442 7.269364 6.775179 33 H 9.084505 10.038656 10.092030 9.194063 8.147715 34 H 5.126725 6.014295 5.856836 4.743254 3.560523 35 H 6.797680 8.066561 8.396306 7.543770 6.170803 36 H 2.929191 4.245967 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282457 9.078481 8.709051 7.443265 6.458483 42 H 11.925482 12.926094 12.765314 11.566983 10.444345 43 H 11.040954 12.202751 12.315651 11.279302 10.015963 44 H 7.088932 8.242574 8.555237 7.784589 6.554365 45 H 5.413264 6.510761 6.810503 6.097375 4.912124 46 H 6.457249 7.444831 7.323617 6.168229 4.937919 47 H 6.777350 7.933147 8.086297 7.122041 5.809935 48 H 7.837636 8.941631 8.944132 7.835762 6.553184 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656150 5.649878 6.484454 7.252500 7.258331 33 H 3.142404 3.628098 4.034514 4.052577 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986157 5.041296 4.089309 36 H 7.308598 8.324098 9.605185 10.027072 9.207991 37 H 8.336837 9.153556 10.518941 11.155251 10.503635 38 H 10.057943 10.648550 12.032153 12.851687 12.376170 39 H 8.168874 8.220448 9.508660 10.633658 10.601900 40 H 5.918560 6.161003 7.501534 8.503005 8.335560 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955998 4.024026 45 H 3.460244 4.489878 5.708541 6.125555 5.417832 46 H 3.319332 3.650759 4.733173 5.439842 5.223309 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673699 3.195871 3.932201 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949136 4.921895 0.000000 35 H 2.822890 7.125383 4.809190 3.502664 0.000000 36 H 7.853019 8.730483 8.587293 5.259498 5.208006 37 H 9.127624 8.313542 9.264153 5.654044 6.806377 38 H 11.028593 9.041856 10.877314 7.036106 8.933875 39 H 9.453503 7.321860 9.464109 5.025943 8.083241 40 H 7.140041 6.421568 7.561776 2.777126 5.630795 41 H 3.363077 5.298585 4.172502 3.177007 4.518751 42 H 3.383904 8.037432 4.816949 6.932151 6.048095 43 H 2.131886 8.047864 4.133093 6.555889 4.557091 44 H 2.787656 5.156052 2.701675 3.637424 2.575938 45 H 4.093572 4.586327 3.795191 2.552127 3.022850 46 H 4.244914 7.387754 6.231209 2.675513 3.059592 47 H 4.434743 8.578293 6.847060 3.910607 2.518632 48 H 3.076740 7.890720 5.746374 3.774053 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829806 10.121373 7.384057 5.482535 42 H 11.088494 12.237642 13.923275 11.611210 9.522279 43 H 9.710559 11.139557 13.116392 11.558352 9.249081 44 H 6.064561 7.097535 9.047548 8.299493 6.114831 45 H 4.854264 5.511598 7.327023 6.669294 4.602909 46 H 5.806709 6.889495 8.470136 6.394070 4.056517 47 H 5.354200 6.961441 8.863245 7.540261 5.150415 48 H 6.693284 8.112034 9.929967 8.103294 5.716644 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498834 0.000000 45 H 4.572737 7.183111 6.061515 1.771511 0.000000 46 H 3.491733 6.394770 6.057136 4.763913 4.402876 47 H 4.895607 6.878813 5.992312 4.923306 4.823438 48 H 3.557415 5.140406 4.555967 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983716144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2337 2301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000090 -0.000000479 -0.000000500 2 9 0.000000127 0.000000038 -0.000000018 3 9 0.000000631 0.000000851 0.000000371 4 8 0.000000128 0.000000149 0.000000148 5 7 -0.000000228 0.000000165 0.000000508 6 7 -0.000000358 0.000000087 0.000000430 7 7 -0.000000310 0.000000426 0.000000789 8 7 -0.000000043 -0.000000206 -0.000000237 9 7 -0.000000376 -0.000000377 -0.000000012 10 6 -0.000000433 0.000000264 0.000000741 11 6 -0.000000210 0.000000184 0.000000524 12 6 -0.000000133 -0.000000001 0.000000183 13 6 0.000000077 0.000000159 -0.000000009 14 6 0.000000192 0.000000030 -0.000000240 15 6 0.000000460 0.000000005 -0.000000391 16 6 0.000000081 -0.000000352 -0.000000315 17 6 -0.000000175 -0.000000630 -0.000000449 18 6 -0.000000159 -0.000000350 -0.000000361 19 6 -0.000000408 -0.000000355 -0.000000125 20 6 -0.000000212 -0.000000396 -0.000000261 21 6 -0.000000376 -0.000000617 -0.000000309 22 6 -0.000000398 -0.000000592 -0.000000245 23 6 -0.000000315 -0.000000363 -0.000000144 24 6 -0.000000127 -0.000000193 -0.000000082 25 6 -0.000000090 -0.000000176 -0.000000142 26 6 0.000000247 0.000000285 0.000000087 27 6 0.000000359 0.000000496 0.000000199 28 6 0.000000511 0.000000635 0.000000253 29 6 0.000000516 0.000000620 0.000000231 30 6 0.000000358 0.000000407 0.000000092 31 6 0.000000221 0.000000219 0.000000106 32 1 -0.000000456 0.000000322 0.000000867 33 1 -0.000000183 0.000000294 0.000000522 34 1 0.000000078 0.000000102 -0.000000002 35 1 0.000000134 -0.000000128 -0.000000301 36 1 -0.000000293 -0.000000717 -0.000000561 37 1 -0.000000482 -0.000000701 -0.000000385 38 1 -0.000000561 -0.000000706 -0.000000288 39 1 -0.000000047 -0.000000041 -0.000000020 40 1 0.000000053 -0.000000054 -0.000000137 41 1 0.000000385 0.000000528 0.000000221 42 1 0.000000599 0.000000744 0.000000269 43 1 0.000000347 0.000000367 0.000000076 44 1 -0.000000189 -0.000000045 0.000000096 45 1 -0.000000262 -0.000000150 0.000000077 46 1 0.000000437 0.000000139 -0.000000340 47 1 0.000000447 -0.000000066 -0.000000565 48 1 0.000000527 0.000000179 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000023 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 37 DE= -1.77D-11 DEPred=-4.49D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00265 0.00313 0.00356 0.00789 Eigenvalues --- 0.00998 0.01081 0.01406 0.01429 0.01656 Eigenvalues --- 0.01824 0.01932 0.02007 0.02123 0.02137 Eigenvalues --- 0.02177 0.02188 0.02219 0.02221 0.02230 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02276 Eigenvalues --- 0.02292 0.02297 0.02302 0.02314 0.02327 Eigenvalues --- 0.02509 0.02550 0.02624 0.03272 0.03597 Eigenvalues --- 0.04330 0.04717 0.04991 0.05128 0.05434 Eigenvalues --- 0.05550 0.05625 0.05990 0.06592 0.06840 Eigenvalues --- 0.07315 0.08295 0.09064 0.09524 0.12702 Eigenvalues --- 0.15501 0.15691 0.15843 0.15939 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16018 0.16034 0.16408 0.17290 0.17544 Eigenvalues --- 0.19160 0.19343 0.21058 0.22029 0.22188 Eigenvalues --- 0.22717 0.22995 0.23291 0.23556 0.23709 Eigenvalues --- 0.24086 0.24602 0.24909 0.24993 0.25038 Eigenvalues --- 0.25144 0.25369 0.25800 0.25911 0.26709 Eigenvalues --- 0.27679 0.28971 0.29538 0.30349 0.30874 Eigenvalues --- 0.32709 0.33769 0.34079 0.34569 0.34666 Eigenvalues --- 0.34728 0.34943 0.35005 0.35091 0.35475 Eigenvalues --- 0.35533 0.35564 0.35579 0.35590 0.35659 Eigenvalues --- 0.35800 0.35943 0.36069 0.36222 0.37293 Eigenvalues --- 0.39161 0.39560 0.40337 0.42391 0.42794 Eigenvalues --- 0.43411 0.43903 0.45834 0.46097 0.46748 Eigenvalues --- 0.47094 0.47193 0.47273 0.47758 0.48080 Eigenvalues --- 0.48475 0.48897 0.50066 0.51778 0.52405 Eigenvalues --- 0.53077 0.53952 0.55424 0.56946 0.59811 Eigenvalues --- 0.65518 0.67574 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.25457654D-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= 2.24414187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 -0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 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0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.568460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973640 7.928289 6.666316 2 9 0 -2.012123 10.806868 2.820632 3 9 0 2.347926 9.408352 -0.072979 4 8 0 1.087459 8.426223 4.446919 5 7 0 1.127605 11.186078 5.097255 6 7 0 2.117639 10.906757 5.974739 7 7 0 2.737431 12.579376 4.591097 8 7 0 -0.487013 7.382611 6.488842 9 7 0 3.761067 4.252775 12.000355 10 6 0 3.055610 11.765439 5.631107 11 6 0 1.519804 12.182366 4.282824 12 6 0 -0.105035 10.428596 5.106129 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346577 8.331812 4.367057 15 6 0 -1.353530 7.107228 3.441432 16 6 0 -1.470722 7.876729 5.798016 17 6 0 -2.190355 7.236016 8.031304 18 6 0 -0.870744 7.018997 7.765151 19 6 0 2.981803 4.724004 11.286731 20 6 0 0.123780 6.437850 8.684454 21 6 0 -0.112247 6.381138 10.061847 22 6 0 0.818507 5.818571 10.917108 23 6 0 2.013408 5.306767 10.403152 24 6 0 2.264223 5.366814 9.030209 25 6 0 1.324728 5.928561 8.182371 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168251 9.311371 1.951942 28 6 0 1.265857 9.754700 0.644582 29 6 0 0.293961 10.539146 0.050134 30 6 0 -0.818774 10.888938 0.804416 31 6 0 -0.913279 10.444063 2.109439 32 1 0 4.001392 11.812072 6.152066 33 1 0 0.892596 12.581570 3.498831 34 1 0 0.947412 8.008157 5.317032 35 1 0 -2.208152 8.960408 4.132007 36 1 0 -2.740277 7.011987 8.932405 37 1 0 -1.024500 6.795785 10.475520 38 1 0 0.629849 5.780432 11.983607 39 1 0 3.192044 4.971330 8.633548 40 1 0 1.514434 5.970885 7.117125 41 1 0 1.950691 8.702581 2.383674 42 1 0 0.410664 10.865267 -0.976103 43 1 0 -1.614031 11.500578 0.395479 44 1 0 -0.926986 11.085913 4.822157 45 1 0 -0.255367 10.104993 6.135540 46 1 0 -0.463338 6.500796 3.615254 47 1 0 -2.237214 6.493052 3.627214 48 1 0 -1.365144 7.414044 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898981 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233165 4.794041 0.000000 5 N 5.467664 3.896756 5.601858 2.835727 0.000000 6 N 5.938911 5.197432 6.234833 3.090073 1.352097 7 N 7.652155 5.369785 5.653381 4.471228 2.188382 8 N 2.551974 5.244736 7.429535 2.781643 4.360030 9 N 9.344391 12.670957 13.203875 9.034392 10.132058 10 C 7.221304 5.873631 6.212348 4.052935 2.082753 11 C 6.630931 4.062574 5.230102 3.784502 1.345253 12 C 4.112738 3.000595 5.820745 2.422003 1.446810 13 C 4.043138 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701186 3.808736 5.598841 2.951132 5.053197 16 C 1.736481 4.212320 7.169136 2.944774 4.265461 17 C 1.719293 6.319323 9.539100 5.000848 5.934686 18 C 2.540948 6.332375 8.803700 4.101891 5.336256 19 C 8.190420 11.559211 12.303980 8.004873 9.138165 20 C 3.986013 7.618058 9.511221 4.779017 6.035009 21 C 4.702220 8.696654 10.859611 6.095004 7.019391 22 C 6.074579 9.922121 11.662232 6.981084 7.923153 23 C 6.760692 10.195617 11.255409 6.787128 7.968908 24 C 6.291609 9.297320 9.960375 5.634830 7.115045 25 C 4.977278 7.980018 9.017022 4.499802 6.099040 26 C 5.267771 2.371651 3.619395 2.356385 3.024312 27 C 6.426002 3.620209 2.345494 2.648570 3.661853 28 C 7.587515 4.072764 1.343772 4.031680 4.679129 29 C 7.827366 3.614604 2.347897 4.942246 5.156249 30 C 6.911639 2.344343 3.604156 4.792339 4.722832 31 C 5.598155 1.358265 4.058460 3.679462 3.693621 32 H 7.999956 6.947752 6.874810 4.781475 3.124604 33 H 6.828892 3.470866 4.994509 4.266585 2.134850 34 H 4.147481 4.777410 5.742317 0.975443 3.190604 35 H 2.841472 2.273223 6.216141 3.353443 4.124632 36 H 2.455448 7.230843 10.617406 6.063927 6.862355 37 H 4.426256 8.698361 11.378471 6.592627 7.268560 38 H 6.772887 10.779850 12.707275 8.000705 8.768729 39 H 7.115424 9.743041 9.808329 5.821806 7.442471 40 H 4.917058 7.367712 8.013019 3.652532 5.606046 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859228 4.504276 2.586739 5.984660 6.123936 43 H 7.343922 2.553640 4.504882 5.758808 5.451805 44 H 4.190502 2.293794 6.123856 3.357491 2.075344 45 H 3.522609 3.816731 6.768172 2.733659 2.039459 46 H 4.200992 4.644611 5.473586 2.608430 5.165200 47 H 3.440694 4.394343 6.573728 3.932241 5.958819 48 H 4.593714 3.480177 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412269 6.403502 0.000000 9 N 9.126027 11.192731 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874468 0.000000 11 C 2.201627 1.317294 5.650794 11.289905 2.085760 12 C 2.433804 3.601489 3.366872 10.030846 3.471661 13 C 3.305595 4.410698 2.974060 10.015589 4.294546 14 C 4.606058 5.896704 2.478266 10.049568 5.724235 15 C 5.736120 6.928354 3.180156 10.371218 6.777471 16 C 4.699854 6.424959 1.299644 8.886713 5.969724 17 C 6.021844 8.041741 2.302619 7.750646 7.334628 18 C 5.220219 7.349243 1.381459 6.858762 6.519134 19 C 8.196979 10.324636 6.490040 1.156965 9.031796 20 C 5.593671 7.829757 2.467054 5.385129 6.804540 21 C 6.492924 8.744594 3.729579 4.826003 7.658816 22 C 7.211407 9.455643 4.874438 3.504826 8.265088 23 C 7.140140 9.337829 5.087540 2.591577 8.097719 24 C 6.328376 8.482376 4.253385 3.507619 7.288525 25 C 5.503161 7.689365 2.874841 4.829183 6.601064 26 C 4.050943 4.386442 4.434769 11.359021 4.682195 27 C 4.430517 4.484118 5.200334 11.544812 4.808412 28 C 5.519360 5.071420 6.546352 12.862769 5.666720 29 C 6.209821 5.545577 7.213223 13.940841 6.346475 30 C 5.946013 5.462886 6.687083 13.797197 6.251083 31 C 4.933669 4.903659 5.360350 12.570273 5.468113 32 H 2.097515 2.150112 6.315008 9.560503 1.080776 33 H 3.230457 2.143937 6.154076 12.242257 3.145044 34 H 3.194353 4.962580 1.954999 8.166171 4.319758 35 H 5.088851 6.145444 3.317594 10.940946 6.150016 36 H 6.893211 8.935774 3.344482 7.700197 8.190615 37 H 6.857853 9.067993 4.065324 5.629714 8.050658 38 H 8.037364 10.262395 5.831535 3.484041 9.058636 39 H 6.591882 8.627309 4.893823 3.489340 7.429212 40 H 5.102130 7.179742 2.528537 5.643155 6.177405 41 H 4.216872 4.530035 4.953496 10.749827 4.598670 42 H 7.157491 6.272617 8.286140 14.944521 7.173651 43 H 6.738407 6.140214 7.440221 14.700186 7.020505 44 H 3.260411 3.963808 4.084833 10.963400 4.120343 45 H 2.509948 4.179081 2.754967 9.207402 3.738195 46 H 5.625042 6.938755 3.005939 9.654487 6.645534 47 H 6.629963 7.919565 3.470365 10.540764 7.734833 48 H 6.094972 6.952546 4.187808 11.337937 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975875 2.527189 1.506703 2.481804 17 C 7.230682 4.806015 4.827235 3.916559 4.667311 18 C 6.670959 4.391136 4.280518 3.673819 4.351484 19 C 10.335343 8.959396 8.936856 8.923735 9.274890 20 C 7.370393 5.364963 5.292840 4.938518 5.488150 21 C 8.349547 6.398524 6.529763 6.144862 6.774798 22 C 9.219730 7.474807 7.595529 7.342148 7.890761 23 C 9.218238 7.666772 7.632422 7.541541 7.939992 24 C 8.339279 6.828867 6.607396 6.601066 6.881250 25 C 7.372557 5.635407 5.354641 5.241003 5.571250 26 C 3.312731 2.514789 1.525449 2.537097 3.000094 27 C 3.714729 3.580272 2.535294 3.621696 3.665543 28 C 4.381193 4.715812 3.805695 4.765107 4.657538 29 C 4.703034 5.072918 4.347159 5.118546 5.098351 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221269 6.625650 7.626158 33 H 1.080463 2.866002 3.582471 4.881409 5.917498 34 H 4.338345 2.647764 1.931232 2.503916 3.102238 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154735 5.766984 5.886573 4.952448 5.664179 37 H 8.592917 6.547755 6.816084 6.306856 7.048664 38 H 10.053797 8.333378 8.555013 8.272099 8.869212 39 H 8.586281 7.286643 6.950394 7.077773 7.223737 40 H 6.827575 5.151502 4.641249 4.617600 4.798667 41 H 3.987648 3.823205 2.730369 3.865651 3.818622 42 H 5.533647 6.119654 5.429922 6.168926 6.062165 43 H 5.039564 5.061268 4.689256 5.087833 5.352309 44 H 2.734935 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054646 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158731 3.753407 2.486608 3.719396 1.397762 26 C 3.869808 6.254692 5.767873 10.308130 6.777409 27 C 4.880026 7.248860 6.573118 10.557992 7.394238 28 C 6.129724 8.535387 7.921593 11.895701 8.771851 29 C 6.575767 8.987856 8.559759 12.934507 9.560390 30 C 5.868089 8.212976 7.964356 12.740868 9.099208 31 C 4.528525 6.854996 6.612107 11.494060 7.768916 32 H 6.749541 7.925248 7.022345 8.811643 7.094444 33 H 5.745176 7.656556 7.228628 11.258664 8.076327 34 H 2.469006 4.220078 3.205841 7.110676 3.805754 35 H 2.119847 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821473 2.743577 2.723888 4.582663 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684688 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805952 6.940204 42 H 7.639349 10.053364 9.635627 13.953600 10.630648 43 H 6.506936 8.764957 8.657315 13.625822 9.867031 44 H 3.398060 5.168794 5.020377 9.876398 6.133998 45 H 2.560502 3.945774 3.543683 8.122135 4.482037 46 H 2.769921 4.798399 4.201923 8.595205 5.103475 47 H 2.685974 4.466565 4.389349 9.435882 5.581489 48 H 3.436685 5.699911 5.408051 10.257114 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082728 9.042484 7.942128 6.732813 27 C 8.717597 9.627885 9.390106 8.176952 7.091272 28 C 10.097770 11.009905 10.750471 9.516775 8.453465 29 C 10.848429 11.859599 11.726861 10.548777 9.404958 30 C 10.320826 11.430478 11.459390 10.376048 9.145171 31 C 8.966036 10.097984 10.185430 9.152706 7.891700 32 H 7.855154 8.292071 8.021397 7.269306 6.775129 33 H 9.084505 10.038649 10.092008 9.194031 8.147688 34 H 5.126727 6.014296 5.856831 4.743244 3.560513 35 H 6.797680 8.066561 8.396304 7.543768 6.170801 36 H 2.929189 4.245966 5.260075 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078483 8.709048 7.443257 6.458475 42 H 11.925484 12.926095 12.765310 11.566976 10.444339 43 H 11.040955 12.202750 12.315646 11.279294 10.015956 44 H 7.088939 8.242576 8.555229 7.784575 6.554352 45 H 5.413267 6.510761 6.810494 6.097359 4.912108 46 H 6.457255 7.444839 7.323629 6.168245 4.937934 47 H 6.777353 7.933153 8.086309 7.122058 5.809952 48 H 7.837640 8.941637 8.944141 7.835773 6.553194 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649888 6.484467 7.252514 7.258342 33 H 3.142401 3.628091 4.034507 4.052575 3.612984 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308599 8.324099 9.605185 10.027072 9.207992 37 H 8.336843 9.153563 10.518947 11.155257 10.503641 38 H 10.057945 10.648554 12.032156 12.851690 12.376172 39 H 8.168862 8.220435 9.508649 10.633647 10.601889 40 H 5.918547 6.160990 7.501523 8.502994 8.335549 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439839 5.223306 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949126 4.921886 0.000000 35 H 2.822890 7.125382 4.809196 3.502664 0.000000 36 H 7.853021 8.730475 8.587301 5.259499 5.208006 37 H 9.127629 8.313542 9.264165 5.654050 6.806378 38 H 11.028594 9.041839 10.877313 7.036108 8.933875 39 H 9.453490 7.321786 9.464065 5.025930 8.083238 40 H 7.140030 6.421508 7.561738 2.777107 5.630792 41 H 3.363077 5.298593 4.172492 3.177008 4.518752 42 H 3.383904 8.037447 4.816947 6.932151 6.048096 43 H 2.131886 8.047875 4.133100 6.555889 4.557092 44 H 2.787652 5.156052 2.701677 3.637424 2.575940 45 H 4.093569 4.586326 3.795192 2.552128 3.022845 46 H 4.244911 7.387752 6.231205 2.675519 3.059591 47 H 4.434741 8.578290 6.847061 3.910611 2.518632 48 H 3.076738 7.890723 5.746372 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317722 0.000000 38 H 4.710022 2.458076 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829813 10.121377 7.384045 5.482521 42 H 11.088495 12.237649 13.923277 11.611199 9.522269 43 H 9.710560 11.139562 13.116393 11.558340 9.249071 44 H 6.064572 7.097550 9.047553 8.299472 6.114811 45 H 4.854268 5.511610 7.327027 6.669272 4.602885 46 H 5.806709 6.889498 8.470142 6.394088 4.056536 47 H 5.354197 6.961439 8.863249 7.540283 5.150437 48 H 6.693283 8.112036 9.929972 8.103307 5.716657 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402877 47 H 4.895606 6.878811 5.992310 4.923308 4.823436 48 H 3.557415 5.140403 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988249825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 -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 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000056 -0.000000506 -0.000000518 2 9 0.000000060 0.000000055 -0.000000058 3 9 0.000000618 0.000000863 0.000000390 4 8 0.000000099 0.000000210 0.000000070 5 7 -0.000000152 0.000000026 0.000000227 6 7 -0.000000339 0.000000167 0.000000682 7 7 -0.000000425 0.000000278 0.000000727 8 7 0.000000045 -0.000000229 -0.000000240 9 7 -0.000000452 -0.000000365 -0.000000073 10 6 -0.000000369 0.000000274 0.000000664 11 6 -0.000000182 0.000000514 0.000000664 12 6 -0.000000232 -0.000000058 0.000000185 13 6 0.000000158 0.000000055 0.000000021 14 6 0.000000131 -0.000000157 -0.000000242 15 6 0.000000458 0.000000062 -0.000000389 16 6 -0.000000008 -0.000000108 -0.000000336 17 6 -0.000000252 -0.000000515 -0.000000449 18 6 -0.000000151 -0.000000414 -0.000000349 19 6 -0.000000197 -0.000000461 0.000000063 20 6 -0.000000176 -0.000000398 -0.000000215 21 6 -0.000000394 -0.000000506 -0.000000337 22 6 -0.000000482 -0.000000520 -0.000000212 23 6 -0.000000354 -0.000000363 -0.000000163 24 6 -0.000000100 -0.000000224 -0.000000186 25 6 -0.000000132 -0.000000212 -0.000000195 26 6 0.000000215 0.000000297 0.000000100 27 6 0.000000384 0.000000508 0.000000195 28 6 0.000000531 0.000000652 0.000000218 29 6 0.000000466 0.000000612 0.000000260 30 6 0.000000362 0.000000394 0.000000121 31 6 0.000000283 0.000000248 -0.000000013 32 1 -0.000000459 0.000000310 0.000000855 33 1 -0.000000179 0.000000245 0.000000560 34 1 0.000000052 0.000000092 0.000000023 35 1 0.000000139 -0.000000140 -0.000000283 36 1 -0.000000283 -0.000000744 -0.000000583 37 1 -0.000000464 -0.000000709 -0.000000390 38 1 -0.000000550 -0.000000713 -0.000000250 39 1 -0.000000025 -0.000000084 -0.000000021 40 1 0.000000044 -0.000000072 -0.000000146 41 1 0.000000402 0.000000521 0.000000243 42 1 0.000000598 0.000000736 0.000000282 43 1 0.000000358 0.000000352 0.000000077 44 1 -0.000000186 -0.000000059 0.000000129 45 1 -0.000000248 -0.000000124 0.000000146 46 1 0.000000459 0.000000117 -0.000000342 47 1 0.000000457 -0.000000069 -0.000000571 48 1 0.000000528 0.000000163 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000045 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 38 DE= -2.32D-11 DEPred=-2.57D-12 R= 9.03D+00 Trust test= 9.03D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00289 0.00325 0.00404 0.00787 Eigenvalues --- 0.01000 0.01083 0.01413 0.01436 0.01656 Eigenvalues --- 0.01823 0.01934 0.02006 0.02123 0.02135 Eigenvalues --- 0.02177 0.02188 0.02218 0.02220 0.02230 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02276 Eigenvalues --- 0.02293 0.02297 0.02302 0.02306 0.02325 Eigenvalues --- 0.02509 0.02550 0.02620 0.03264 0.03604 Eigenvalues --- 0.04335 0.04724 0.04979 0.05131 0.05435 Eigenvalues --- 0.05542 0.05625 0.05992 0.06589 0.06837 Eigenvalues --- 0.07309 0.08295 0.09022 0.09529 0.12703 Eigenvalues --- 0.15466 0.15677 0.15839 0.15939 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16033 0.16411 0.17232 0.17547 Eigenvalues --- 0.19209 0.19305 0.21074 0.22028 0.22180 Eigenvalues --- 0.22683 0.22997 0.23310 0.23548 0.23696 Eigenvalues --- 0.24078 0.24599 0.24909 0.24992 0.25041 Eigenvalues --- 0.25156 0.25373 0.25759 0.25875 0.26698 Eigenvalues --- 0.27734 0.28959 0.29534 0.30368 0.30866 Eigenvalues --- 0.32697 0.33729 0.34074 0.34564 0.34661 Eigenvalues --- 0.34728 0.34937 0.35016 0.35085 0.35475 Eigenvalues --- 0.35533 0.35562 0.35579 0.35590 0.35656 Eigenvalues --- 0.35796 0.35948 0.36068 0.36219 0.37231 Eigenvalues --- 0.39175 0.39548 0.40280 0.42383 0.42795 Eigenvalues --- 0.43416 0.43905 0.45903 0.46097 0.46738 Eigenvalues --- 0.47090 0.47197 0.47269 0.47789 0.48068 Eigenvalues --- 0.48477 0.48912 0.50048 0.51783 0.52412 Eigenvalues --- 0.53074 0.53941 0.55342 0.56729 0.59799 Eigenvalues --- 0.65464 0.67485 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.87627640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13753257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 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 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.959101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928316 6.666326 2 9 0 -2.012129 10.806850 2.820623 3 9 0 2.347944 9.408368 -0.072969 4 8 0 1.087468 8.426234 4.446925 5 7 0 1.127589 11.186096 5.097249 6 7 0 2.117628 10.906787 5.974731 7 7 0 2.737393 12.579418 4.591091 8 7 0 -0.487007 7.382605 6.488842 9 7 0 3.761047 4.252718 12.000346 10 6 0 3.055587 11.765483 5.631098 11 6 0 1.519771 12.182393 4.282822 12 6 0 -0.105043 10.428600 5.106127 13 6 0 -0.056467 9.192656 4.168625 14 6 0 -1.346568 8.331806 4.367057 15 6 0 -1.353506 7.107216 3.441439 16 6 0 -1.470714 7.876731 5.798018 17 6 0 -2.190343 7.236043 8.031314 18 6 0 -0.870737 7.019005 7.765155 19 6 0 2.981788 4.723959 11.286725 20 6 0 0.123783 6.437846 8.684455 21 6 0 -0.112221 6.381181 10.061854 22 6 0 0.818527 5.818600 10.917113 23 6 0 2.013399 5.306737 10.403148 24 6 0 2.264191 5.366739 9.030199 25 6 0 1.324702 5.928499 8.182364 26 6 0 0.058024 9.654069 2.719148 27 6 0 1.168262 9.311381 1.951948 28 6 0 1.265869 9.754708 0.644587 29 6 0 0.293969 10.539143 0.050134 30 6 0 -0.818773 10.888926 0.804411 31 6 0 -0.913278 10.444053 2.109434 32 1 0 4.001370 11.812127 6.152054 33 1 0 0.892555 12.581589 3.498830 34 1 0 0.947419 8.008164 5.317036 35 1 0 -2.208146 8.960393 4.131998 36 1 0 -2.740262 7.012024 8.932419 37 1 0 -1.024451 6.795875 10.475532 38 1 0 0.629888 5.780496 11.983616 39 1 0 3.191990 4.971208 8.633532 40 1 0 1.514389 5.970789 7.117112 41 1 0 1.950706 8.702599 2.383684 42 1 0 0.410672 10.865263 -0.976103 43 1 0 -1.614034 11.500558 0.395469 44 1 0 -0.927001 11.085907 4.822155 45 1 0 -0.255370 10.104998 6.135540 46 1 0 -0.463311 6.500791 3.615270 47 1 0 -2.237188 6.493035 3.627218 48 1 0 -1.365115 7.414027 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898966 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654690 4.233166 4.794042 0.000000 5 N 5.467640 3.896753 5.601852 2.835731 0.000000 6 N 5.938894 5.197430 6.234820 3.090075 1.352097 7 N 7.652130 5.369778 5.653378 4.471239 2.188382 8 N 2.551974 5.244738 7.429538 2.781646 4.360045 9 N 9.344390 12.670972 13.203883 9.034402 10.132106 10 C 7.221285 5.873626 6.212336 4.052942 2.082753 11 C 6.630903 4.062568 5.230105 3.784514 1.345254 12 C 4.112713 3.000597 5.820744 2.422003 1.446810 13 C 4.043128 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875563 2.437175 3.847285 15 C 3.701201 3.808738 5.598847 2.951129 5.053197 16 C 1.736481 4.212316 7.169138 2.944774 4.265459 17 C 1.719293 6.319314 9.539102 5.000844 5.934672 18 C 2.540948 6.332373 8.803701 4.101891 5.336260 19 C 8.190418 11.559224 12.303987 8.004883 9.138210 20 C 3.986012 7.618061 9.511224 4.779020 6.035027 21 C 4.702221 8.696645 10.859600 6.094991 7.019376 22 C 6.074580 9.922117 11.662223 6.981075 7.923152 23 C 6.760691 10.195627 11.255414 6.787135 7.968945 24 C 6.291606 9.297342 9.960394 5.634855 7.115116 25 C 4.977275 7.980038 9.017041 4.499829 6.099107 26 C 5.267764 2.371651 3.619395 2.356385 3.024309 27 C 6.425999 3.620209 2.345494 2.648571 3.661848 28 C 7.587513 4.072764 1.343772 4.031680 4.679123 29 C 7.827361 3.614604 2.347897 4.942246 5.156243 30 C 6.911631 2.344343 3.604156 4.792339 4.722827 31 C 5.598145 1.358265 4.058460 3.679462 3.693617 32 H 7.999940 6.947746 6.874794 4.781481 3.124603 33 H 6.828860 3.470857 4.994521 4.266597 2.134850 34 H 4.147475 4.777410 5.742317 0.975443 3.190614 35 H 2.841471 2.273221 6.216140 3.353442 4.124632 36 H 2.455449 7.230833 10.617407 6.063923 6.862338 37 H 4.426259 8.698337 11.378447 6.592600 7.268510 38 H 6.772889 10.779839 12.707258 8.000688 8.768709 39 H 7.115420 9.743074 9.808362 5.821846 7.442572 40 H 4.917052 7.367743 8.013054 3.652584 5.606147 41 H 6.571878 4.508087 2.586707 2.253558 3.769445 42 H 8.859224 4.504276 2.586739 5.984660 6.123930 43 H 7.343912 2.553640 4.504882 5.758809 5.451799 44 H 4.190468 2.293797 6.123858 3.357491 2.075344 45 H 3.522584 3.816736 6.768169 2.733657 2.039459 46 H 4.201006 4.644615 5.473597 2.608428 5.165202 47 H 3.440719 4.394342 6.573734 3.932240 5.958819 48 H 4.593728 3.480182 4.883792 3.354573 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412289 6.403521 0.000000 9 N 9.126089 11.192805 7.630127 0.000000 10 C 1.317273 1.358438 5.700466 9.874545 0.000000 11 C 2.201627 1.317294 5.650809 11.289962 2.085760 12 C 2.433804 3.601489 3.366880 10.030874 3.471661 13 C 3.305594 4.410702 2.974064 10.015601 4.294548 14 C 4.606061 5.896706 2.478265 10.049567 5.724238 15 C 5.736120 6.928358 3.180145 10.371196 6.777474 16 C 4.699858 6.424959 1.299645 8.886713 5.969727 17 C 6.021837 8.041728 2.302619 7.750644 7.334620 18 C 5.220230 7.349251 1.381459 6.858761 6.519147 19 C 8.197037 10.324703 6.490040 1.156965 9.031867 20 C 5.593698 7.829783 2.467054 5.385128 6.804570 21 C 6.492912 8.744581 3.729575 4.826004 7.658806 22 C 7.211411 9.455647 4.874435 3.504826 8.265095 23 C 7.140190 9.337884 5.087540 2.591577 8.097779 24 C 6.328468 8.482473 4.253388 3.507619 7.288630 25 C 5.503247 7.689451 2.874845 4.829183 6.601159 26 C 4.050938 4.386440 4.434772 11.359033 4.682190 27 C 4.430508 4.484118 5.200337 11.544822 4.808405 28 C 5.519349 5.071416 6.546355 12.862778 5.666709 29 C 6.209810 5.545569 7.213225 13.940852 6.346463 30 C 5.946005 5.462877 6.687085 13.797209 6.251073 31 C 4.933664 4.903652 5.360353 12.570286 5.468106 32 H 2.097515 2.150111 6.315031 9.560594 1.080776 33 H 3.230456 2.143937 6.154087 12.242308 3.145044 34 H 3.194365 4.962598 1.955001 8.166181 4.319775 35 H 5.088854 6.145443 3.317596 10.940949 6.150017 36 H 6.893200 8.935756 3.344482 7.700193 8.190602 37 H 6.857804 9.067938 4.065317 5.629715 8.050606 38 H 8.037346 10.262376 5.831531 3.484041 9.058618 39 H 6.592009 8.627448 4.893828 3.489340 7.429360 40 H 5.102255 7.179868 2.528545 5.643156 6.177540 41 H 4.216862 4.530039 4.953499 10.749836 4.598665 42 H 7.157480 6.272608 8.286141 14.944531 7.173637 43 H 6.738399 6.140203 7.440223 14.700199 7.020495 44 H 3.260411 3.963805 4.084836 10.963426 4.120342 45 H 2.509949 4.179080 2.754977 9.207429 3.738195 46 H 5.625043 6.938764 3.005924 9.654457 6.645539 47 H 6.629965 7.919568 3.470354 10.540736 7.734836 48 H 6.094969 6.952547 4.187798 11.337914 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975870 2.527187 1.506703 2.481805 17 C 7.230665 4.805998 4.827229 3.916559 4.667318 18 C 6.670963 4.391134 4.280517 3.673817 4.351479 19 C 10.335395 8.959422 8.936867 8.923734 9.274869 20 C 7.370412 5.364970 5.292844 4.938516 5.488138 21 C 8.349531 6.398506 6.529752 6.144857 6.774793 22 C 9.219730 7.474800 7.595523 7.342143 7.890752 23 C 9.218282 7.666793 7.632431 7.541540 7.939973 24 C 8.339358 6.828913 6.607421 6.601068 6.881224 25 C 7.372630 5.635451 5.354666 5.241005 5.571224 26 C 3.312733 2.514788 1.525449 2.537097 3.000097 27 C 3.714733 3.580270 2.535294 3.621697 3.665547 28 C 4.381195 4.715811 3.805695 4.765108 4.657544 29 C 4.703031 5.072918 4.347160 5.118547 5.098357 30 C 4.386477 4.384755 3.844005 4.416999 4.641248 31 C 3.696643 3.103813 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221270 6.625654 7.626160 33 H 1.080463 2.866002 3.582476 4.881408 5.917503 34 H 4.338361 2.647767 1.931232 2.503913 3.102229 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154714 5.766965 5.886566 4.952448 5.664188 37 H 8.592864 6.547710 6.816057 6.306847 7.048666 38 H 10.053776 8.333357 8.554999 8.272094 8.869207 39 H 8.586396 7.286710 6.950431 7.077777 7.223703 40 H 6.827683 5.151573 4.641293 4.617605 4.798632 41 H 3.987656 3.823203 2.730369 3.865653 3.818626 42 H 5.533645 6.119654 5.429922 6.168927 6.062171 43 H 5.039557 5.061270 4.689257 5.087833 5.352313 44 H 2.734932 1.090096 2.183880 2.822805 4.232997 45 H 3.301402 1.089498 2.177311 2.731750 4.177413 46 H 6.054655 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158733 3.753402 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767873 10.308141 6.777412 27 C 4.880027 7.248859 6.573119 10.558001 7.394241 28 C 6.129725 8.535386 7.921594 11.895709 8.771853 29 C 6.575767 8.987854 8.559758 12.934516 9.560392 30 C 5.868088 8.212971 7.964355 12.740878 9.099210 31 C 4.528523 6.854990 6.612106 11.494072 7.768918 32 H 6.749547 7.925243 7.022360 8.811726 7.094479 33 H 5.745171 7.656535 7.228628 11.258710 8.076341 34 H 2.469004 4.220074 3.205840 7.110685 3.805757 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821467 2.743584 2.723887 4.582665 2.157448 38 H 6.860638 5.068827 4.645556 2.670835 3.401869 39 H 6.182476 5.870405 4.631771 2.672967 3.401105 40 H 3.779347 4.020159 2.684687 4.592767 2.146740 41 H 4.903656 7.155055 6.305178 9.805959 6.940207 42 H 7.639349 10.053362 9.635627 13.953609 10.630650 43 H 6.506934 8.764950 8.657314 13.625833 9.867034 44 H 3.398050 5.168771 5.020370 9.876421 6.134002 45 H 2.560499 3.945756 3.543682 8.122160 4.482045 46 H 2.769921 4.798405 4.201915 8.595177 5.103458 47 H 2.685977 4.466578 4.389346 9.435856 5.581477 48 H 3.436686 5.699917 5.408046 10.257092 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040903 9.082721 9.042492 7.942150 6.732836 27 C 8.717585 9.627877 9.390113 8.176974 7.091293 28 C 10.097759 11.009897 10.750477 9.516796 8.453485 29 C 10.848418 11.859592 11.726868 10.548797 9.404978 30 C 10.320816 11.430472 11.459398 10.376069 9.145190 31 C 8.966025 10.097978 10.185438 9.152728 7.891721 32 H 7.855147 8.292083 8.021467 7.269425 6.775233 33 H 9.084487 10.038646 10.092045 9.194101 8.147750 34 H 5.126715 6.014288 5.856839 4.743268 3.560540 35 H 6.797678 8.066560 8.396307 7.543774 6.170807 36 H 2.929196 4.245969 5.260071 5.268878 4.273236 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282448 9.078474 8.709054 7.443279 6.458498 42 H 11.925473 12.926088 12.765317 11.566996 10.444357 43 H 11.040945 12.202745 12.315654 11.279315 10.015974 44 H 7.088918 8.242567 8.555247 7.784615 6.554390 45 H 5.413248 6.510753 6.810515 6.097405 4.912154 46 H 6.457246 7.444824 7.323603 6.168209 4.937900 47 H 6.777355 7.933147 8.086286 7.122020 5.809915 48 H 7.837634 8.941627 8.944121 7.835747 6.553170 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656151 5.649878 6.484453 7.252499 7.258330 33 H 3.142406 3.628102 4.034517 4.052579 3.612983 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308595 8.324097 9.605184 10.027069 9.207986 37 H 8.336818 9.153538 10.518923 11.155233 10.503616 38 H 10.057931 10.648538 12.032140 12.851675 12.376159 39 H 8.168897 8.220471 9.508683 10.633680 10.601921 40 H 5.918585 6.161029 7.501559 8.503027 8.335581 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902331 4.955997 4.024025 45 H 3.460244 4.489877 5.708540 6.125554 5.417831 46 H 3.319336 3.650766 4.733180 5.439849 5.223314 47 H 4.010576 4.727228 5.639681 5.964333 5.413316 48 H 2.673699 3.195871 3.932203 4.244272 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949143 4.921900 0.000000 35 H 2.822888 7.125384 4.809190 3.502663 0.000000 36 H 7.853014 8.730466 8.587276 5.259495 5.208006 37 H 9.127604 8.313490 9.264112 5.654025 6.806372 38 H 11.028581 9.041824 10.877290 7.036094 8.933873 39 H 9.453524 7.321954 9.464167 5.025967 8.083246 40 H 7.140063 6.421654 7.561833 2.777161 5.630800 41 H 3.363077 5.298585 4.172505 3.177008 4.518752 42 H 3.383904 8.037431 4.816951 6.932151 6.048094 43 H 2.131886 8.047863 4.133094 6.555889 4.557089 44 H 2.787655 5.156051 2.701672 3.637426 2.575939 45 H 4.093572 4.586327 3.795190 2.552129 3.022852 46 H 4.244918 7.387757 6.231215 2.675508 3.059592 47 H 4.434743 8.578294 6.847062 3.910603 2.518631 48 H 3.076742 7.890720 5.746377 3.774047 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317742 0.000000 38 H 4.710029 2.458078 0.000000 39 H 6.280596 4.949823 4.294459 0.000000 40 H 4.741474 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829789 10.121361 7.384082 5.482563 42 H 11.088492 12.237625 13.923262 11.611232 9.522300 43 H 9.710554 11.139539 13.116381 11.558372 9.249101 44 H 6.064546 7.097503 9.047531 8.299532 6.114872 45 H 4.854247 5.511562 7.327005 6.669337 4.602958 46 H 5.806716 6.889496 8.470132 6.394044 4.056489 47 H 5.354213 6.961455 8.863252 7.540232 5.150382 48 H 6.693292 8.112035 9.929965 8.103275 5.716626 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954650 4.498833 0.000000 45 H 4.572736 7.183111 6.061515 1.771511 0.000000 46 H 3.491739 6.394777 6.057141 4.763914 4.402875 47 H 4.895610 6.878815 5.992312 4.923306 4.823438 48 H 3.557415 5.140409 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981714093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 0.000014 -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 3.44D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000000457 -0.000000465 2 9 0.000000127 0.000000048 -0.000000064 3 9 0.000000684 0.000000822 0.000000335 4 8 0.000000271 0.000000202 0.000000097 5 7 -0.000000350 0.000000234 0.000000717 6 7 -0.000000371 0.000000099 0.000000282 7 7 -0.000000089 0.000000476 0.000000932 8 7 -0.000000091 -0.000000152 -0.000000324 9 7 -0.000000384 -0.000000367 -0.000000016 10 6 -0.000000360 0.000000352 0.000000717 11 6 -0.000000373 -0.000000137 0.000000429 12 6 -0.000000025 0.000000157 0.000000118 13 6 -0.000000082 0.000000067 0.000000033 14 6 0.000000181 0.000000121 -0.000000288 15 6 0.000000332 0.000000011 -0.000000390 16 6 0.000000170 -0.000000425 -0.000000231 17 6 -0.000000186 -0.000000642 -0.000000527 18 6 -0.000000116 -0.000000355 -0.000000301 19 6 -0.000000411 -0.000000340 -0.000000138 20 6 -0.000000244 -0.000000381 -0.000000301 21 6 -0.000000384 -0.000000622 -0.000000227 22 6 -0.000000525 -0.000000555 -0.000000235 23 6 -0.000000238 -0.000000417 -0.000000137 24 6 -0.000000105 -0.000000189 -0.000000098 25 6 -0.000000037 -0.000000174 -0.000000202 26 6 0.000000300 0.000000253 0.000000078 27 6 0.000000358 0.000000464 0.000000244 28 6 0.000000459 0.000000671 0.000000301 29 6 0.000000533 0.000000597 0.000000192 30 6 0.000000337 0.000000423 0.000000139 31 6 0.000000192 0.000000248 0.000000073 32 1 -0.000000451 0.000000318 0.000000865 33 1 -0.000000194 0.000000358 0.000000495 34 1 0.000000108 0.000000061 0.000000020 35 1 0.000000128 -0.000000141 -0.000000266 36 1 -0.000000310 -0.000000704 -0.000000591 37 1 -0.000000468 -0.000000765 -0.000000364 38 1 -0.000000591 -0.000000729 -0.000000270 39 1 -0.000000004 -0.000000007 -0.000000036 40 1 0.000000096 -0.000000035 -0.000000107 41 1 0.000000380 0.000000516 0.000000230 42 1 0.000000599 0.000000746 0.000000267 43 1 0.000000338 0.000000379 0.000000087 44 1 -0.000000220 -0.000000092 0.000000155 45 1 -0.000000277 -0.000000168 0.000000039 46 1 0.000000495 0.000000121 -0.000000320 47 1 0.000000492 -0.000000056 -0.000000577 48 1 0.000000526 0.000000164 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000932 RMS 0.000000367 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 0.000000064 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 39 DE= 1.41D-11 DEPred=-1.96D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00262 0.00318 0.00350 0.00789 Eigenvalues --- 0.00998 0.01085 0.01418 0.01467 0.01658 Eigenvalues --- 0.01825 0.01933 0.02003 0.02123 0.02137 Eigenvalues --- 0.02177 0.02188 0.02219 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02249 0.02264 0.02275 Eigenvalues --- 0.02295 0.02296 0.02304 0.02325 0.02334 Eigenvalues --- 0.02509 0.02556 0.02619 0.03263 0.03611 Eigenvalues --- 0.04375 0.04726 0.05066 0.05132 0.05441 Eigenvalues --- 0.05568 0.05628 0.05987 0.06605 0.06873 Eigenvalues --- 0.07329 0.08295 0.09025 0.09547 0.12719 Eigenvalues --- 0.15541 0.15744 0.15841 0.15955 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16032 0.16448 0.17416 0.17537 Eigenvalues --- 0.19232 0.19381 0.21085 0.22031 0.22267 Eigenvalues --- 0.22825 0.22994 0.23324 0.23558 0.23757 Eigenvalues --- 0.24099 0.24606 0.24927 0.24995 0.25041 Eigenvalues --- 0.25189 0.25412 0.25829 0.25946 0.26856 Eigenvalues --- 0.27813 0.28996 0.29533 0.30371 0.30856 Eigenvalues --- 0.32720 0.33792 0.34133 0.34565 0.34695 Eigenvalues --- 0.34729 0.34963 0.35059 0.35100 0.35477 Eigenvalues --- 0.35533 0.35564 0.35585 0.35594 0.35662 Eigenvalues --- 0.35806 0.35951 0.36069 0.36247 0.37287 Eigenvalues --- 0.39159 0.39562 0.40424 0.42419 0.42797 Eigenvalues --- 0.43413 0.44004 0.46069 0.46100 0.46724 Eigenvalues --- 0.47105 0.47199 0.47273 0.47818 0.48068 Eigenvalues --- 0.48507 0.48953 0.50163 0.51781 0.52422 Eigenvalues --- 0.53068 0.53937 0.55487 0.56902 0.59860 Eigenvalues --- 0.65790 0.67532 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.10583038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38391 0.61609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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-0.00040 D98 -3.13528 -0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.136771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973633 7.928304 6.666322 2 9 0 -2.012126 10.806859 2.820627 3 9 0 2.347935 9.408358 -0.072974 4 8 0 1.087463 8.426229 4.446923 5 7 0 1.127597 11.186088 5.097251 6 7 0 2.117635 10.906773 5.974733 7 7 0 2.737413 12.579397 4.591090 8 7 0 -0.487010 7.382610 6.488843 9 7 0 3.761057 4.252744 12.000350 10 6 0 3.055600 11.765461 5.631099 11 6 0 1.519788 12.182380 4.282821 12 6 0 -0.105038 10.428599 5.106128 13 6 0 -0.056469 9.192656 4.168624 14 6 0 -1.346573 8.331810 4.367058 15 6 0 -1.353519 7.107223 3.441437 16 6 0 -1.470718 7.876732 5.798018 17 6 0 -2.190349 7.236030 8.031310 18 6 0 -0.870741 7.019002 7.765154 19 6 0 2.981795 4.723980 11.286728 20 6 0 0.123782 6.437848 8.684455 21 6 0 -0.112237 6.381153 10.061850 22 6 0 0.818514 5.818578 10.917110 23 6 0 2.013403 5.306751 10.403150 24 6 0 2.264210 5.366782 9.030205 25 6 0 1.324718 5.928536 8.182368 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168257 9.311375 1.951945 28 6 0 1.265863 9.754702 0.644585 29 6 0 0.293965 10.539143 0.050134 30 6 0 -0.818773 10.888931 0.804413 31 6 0 -0.913279 10.444057 2.109436 32 1 0 4.001383 11.812100 6.152056 33 1 0 0.892576 12.581579 3.498829 34 1 0 0.947415 8.008161 5.317035 35 1 0 -2.208149 8.960402 4.132004 36 1 0 -2.740270 7.012006 8.932413 37 1 0 -1.024481 6.795818 10.475526 38 1 0 0.629863 5.780451 11.983610 39 1 0 3.192022 4.971279 8.633541 40 1 0 1.514417 5.970849 7.117120 41 1 0 1.950698 8.702589 2.383680 42 1 0 0.410668 10.865262 -0.976104 43 1 0 -1.614032 11.500567 0.395473 44 1 0 -0.926993 11.085911 4.822156 45 1 0 -0.255367 10.104997 6.135540 46 1 0 -0.463326 6.500794 3.615263 47 1 0 -2.237202 6.493045 3.627218 48 1 0 -1.365131 7.414036 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898975 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233166 4.794041 0.000000 5 N 5.467653 3.896755 5.601854 2.835729 0.000000 6 N 5.938904 5.197431 6.234825 3.090074 1.352097 7 N 7.652144 5.369782 5.653378 4.471233 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360038 9 N 9.344391 12.670966 13.203879 9.034398 10.132085 10 C 7.221296 5.873629 6.212341 4.052938 2.082753 11 C 6.630918 4.062571 5.230103 3.784508 1.345254 12 C 4.112727 3.000597 5.820744 2.422003 1.446810 13 C 4.043133 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875562 2.437176 3.847285 15 C 3.701193 3.808737 5.598844 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944774 4.265461 17 C 1.719293 6.319320 9.539101 5.000846 5.934680 18 C 2.540948 6.332375 8.803701 4.101891 5.336260 19 C 8.190419 11.559219 12.303983 8.004878 9.138190 20 C 3.986013 7.618060 9.511222 4.779019 6.035019 21 C 4.702220 8.696653 10.859607 6.095000 7.019390 22 C 6.074579 9.922122 11.662229 6.981082 7.923159 23 C 6.760692 10.195624 11.255411 6.787132 7.968929 24 C 6.291608 9.297330 9.960382 5.634840 7.115078 25 C 4.977277 7.980027 9.017029 4.499813 6.099070 26 C 5.267768 2.371651 3.619395 2.356385 3.024310 27 C 6.426001 3.620209 2.345494 2.648570 3.661850 28 C 7.587515 4.072764 1.343772 4.031680 4.679126 29 C 7.827364 3.614604 2.347897 4.942246 5.156246 30 C 6.911636 2.344343 3.604156 4.792339 4.722829 31 C 5.598150 1.358265 4.058460 3.679462 3.693619 32 H 7.999949 6.947749 6.874799 4.781478 3.124604 33 H 6.828877 3.470862 4.994515 4.266591 2.134850 34 H 4.147478 4.777410 5.742316 0.975443 3.190609 35 H 2.841471 2.273223 6.216141 3.353443 4.124632 36 H 2.455449 7.230839 10.617406 6.063925 6.862348 37 H 4.426257 8.698355 11.378462 6.592618 7.268545 38 H 6.772888 10.779849 12.707269 8.000700 8.768728 39 H 7.115423 9.743055 9.808341 5.821823 7.442516 40 H 4.917056 7.367724 8.013032 3.652552 5.606088 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859226 4.504276 2.586739 5.984659 6.123933 43 H 7.343918 2.553640 4.504882 5.758809 5.451802 44 H 4.190486 2.293797 6.123858 3.357491 2.075344 45 H 3.522597 3.816734 6.768170 2.733658 2.039459 46 H 4.200998 4.644612 5.473591 2.608429 5.165201 47 H 3.440705 4.394342 6.573731 3.932241 5.958819 48 H 4.593720 3.480178 4.883791 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403512 0.000000 9 N 9.126061 11.192771 7.630127 0.000000 10 C 1.317273 1.358438 5.700456 9.874510 0.000000 11 C 2.201627 1.317294 5.650802 11.289936 2.085760 12 C 2.433804 3.601489 3.366876 10.030861 3.471661 13 C 3.305594 4.410700 2.974062 10.015596 4.294547 14 C 4.606060 5.896705 2.478266 10.049568 5.724237 15 C 5.736120 6.928356 3.180151 10.371207 6.777472 16 C 4.699856 6.424959 1.299644 8.886713 5.969726 17 C 6.021843 8.041737 2.302619 7.750646 7.334626 18 C 5.220226 7.349248 1.381459 6.858762 6.519142 19 C 8.197011 10.324673 6.490040 1.156965 9.031835 20 C 5.593687 7.829772 2.467054 5.385129 6.804557 21 C 6.492926 8.744595 3.729578 4.826003 7.658820 22 C 7.211417 9.455653 4.874437 3.504826 8.265100 23 C 7.140167 9.337859 5.087540 2.591577 8.097752 24 C 6.328419 8.482422 4.253386 3.507619 7.288574 25 C 5.503200 7.689404 2.874842 4.829183 6.601107 26 C 4.050940 4.386440 4.434771 11.359028 4.682192 27 C 4.430512 4.484117 5.200335 11.544817 4.808407 28 C 5.519353 5.071417 6.546353 12.862773 5.666713 29 C 6.209815 5.545572 7.213224 13.940847 6.346468 30 C 5.946009 5.462880 6.687084 13.797203 6.251077 31 C 4.933666 4.903655 5.360352 12.570281 5.468109 32 H 2.097514 2.150111 6.315020 9.560552 1.080776 33 H 3.230457 2.143937 6.154082 12.242285 3.145044 34 H 3.194359 4.962589 1.955000 8.166177 4.319766 35 H 5.088853 6.145444 3.317595 10.940948 6.150016 36 H 6.893208 8.935767 3.344482 7.700196 8.190611 37 H 6.857840 9.067977 4.065322 5.629714 8.050645 38 H 8.037365 10.262397 5.831534 3.484041 9.058639 39 H 6.591938 8.627371 4.893825 3.489340 7.429278 40 H 5.102183 7.179796 2.528540 5.643156 6.177462 41 H 4.216866 4.530036 4.953497 10.749831 4.598666 42 H 7.157485 6.272611 8.286140 14.944526 7.173643 43 H 6.738403 6.140208 7.440222 14.700194 7.020500 44 H 3.260411 3.963807 4.084835 10.963414 4.120342 45 H 2.509949 4.179081 2.754973 9.207417 3.738195 46 H 5.625043 6.938759 3.005931 9.654472 6.645536 47 H 6.629964 7.919566 3.470360 10.540749 7.734835 48 H 6.094970 6.952546 4.187803 11.337925 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975873 2.527188 1.506703 2.481805 17 C 7.230675 4.806008 4.827232 3.916559 4.667313 18 C 6.670963 4.391136 4.280518 3.673818 4.351481 19 C 10.335372 8.959411 8.936863 8.923735 9.274880 20 C 7.370404 5.364968 5.292843 4.938517 5.488144 21 C 8.349546 6.398520 6.529760 6.144860 6.774794 22 C 9.219737 7.474808 7.595528 7.342146 7.890756 23 C 9.218262 7.666784 7.632427 7.541541 7.939983 24 C 8.339316 6.828888 6.607407 6.601067 6.881237 25 C 7.372590 5.635426 5.354652 5.241003 5.571238 26 C 3.312732 2.514789 1.525449 2.537097 3.000095 27 C 3.714731 3.580271 2.535294 3.621696 3.665545 28 C 4.381194 4.715811 3.805695 4.765108 4.657541 29 C 4.703032 5.072919 4.347160 5.118546 5.098354 30 C 4.386479 4.384755 3.844005 4.416999 4.641245 31 C 3.696644 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221269 6.625652 7.626159 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338353 2.647766 1.931232 2.503914 3.102234 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154726 5.766976 5.886570 4.952448 5.664183 37 H 8.592901 6.547741 6.816076 6.306853 7.048663 38 H 10.053796 8.333374 8.555010 8.272098 8.869209 39 H 8.586332 7.286672 6.950410 7.077774 7.223721 40 H 6.827621 5.151531 4.641266 4.617602 4.798651 41 H 3.987651 3.823204 2.730369 3.865652 3.818624 42 H 5.533645 6.119654 5.429922 6.168927 6.062168 43 H 5.039561 5.061269 4.689257 5.087833 5.352311 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453573 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308136 6.777411 27 C 4.880027 7.248860 6.573118 10.557996 7.394239 28 C 6.129724 8.535387 7.921593 11.895705 8.771852 29 C 6.575767 8.987856 8.559759 12.934512 9.560391 30 C 5.868089 8.212974 7.964356 12.740874 9.099209 31 C 4.528525 6.854994 6.612107 11.494067 7.768918 32 H 6.749544 7.925248 7.022354 8.811689 7.094464 33 H 5.745173 7.656547 7.228630 11.258689 8.076336 34 H 2.469005 4.220076 3.205841 7.110681 3.805756 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053364 9.635628 13.953605 10.630649 43 H 6.506936 8.764954 8.657315 13.625828 9.867033 44 H 3.398055 5.168784 5.020374 9.876411 6.134001 45 H 2.560501 3.945766 3.543684 8.122149 4.482043 46 H 2.769921 4.798401 4.201919 8.595191 5.103466 47 H 2.685975 4.466570 4.389347 9.435869 5.581482 48 H 3.436686 5.699913 5.408048 10.257103 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040911 9.082727 9.042488 7.942137 6.732822 27 C 8.717593 9.627883 9.390110 8.176961 7.091280 28 C 10.097766 11.009903 10.750474 9.516783 8.453472 29 C 10.848426 11.859597 11.726864 10.548785 9.404966 30 C 10.320824 11.430478 11.459394 10.376057 9.145179 31 C 8.966033 10.097984 10.185435 9.152716 7.891709 32 H 7.855160 8.292086 8.021436 7.269363 6.775177 33 H 9.084503 10.038654 10.092029 9.194063 8.147716 34 H 5.126724 6.014294 5.856835 4.743255 3.560524 35 H 6.797680 8.066561 8.396306 7.543771 6.170803 36 H 2.929191 4.245967 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282456 9.078480 8.709051 7.443265 6.458484 42 H 11.925481 12.926093 12.765314 11.566984 10.444346 43 H 11.040953 12.202751 12.315651 11.279303 10.015963 44 H 7.088933 8.242576 8.555240 7.784593 6.554368 45 H 5.413263 6.510762 6.810506 6.097379 4.912128 46 H 6.457249 7.444831 7.323615 6.168228 4.937918 47 H 6.777352 7.933148 8.086297 7.122040 5.809935 48 H 7.837636 8.941631 8.944131 7.835760 6.553183 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484458 7.252505 7.258335 33 H 3.142404 3.628097 4.034512 4.052577 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308597 8.324098 9.605185 10.027071 9.207990 37 H 8.336835 9.153554 10.518939 11.155249 10.503633 38 H 10.057942 10.648549 12.032151 12.851686 12.376169 39 H 8.168876 8.220449 9.508661 10.633660 10.601902 40 H 5.918561 6.161005 7.501536 8.503006 8.335561 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955996 4.024024 45 H 3.460244 4.489878 5.708541 6.125554 5.417831 46 H 3.319332 3.650760 4.733174 5.439843 5.223309 47 H 4.010575 4.727227 5.639679 5.964331 5.413315 48 H 2.673698 3.195871 3.932202 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949134 4.921893 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853018 8.730473 8.587290 5.259497 5.208006 37 H 9.127622 8.313530 9.264148 5.654041 6.806377 38 H 11.028591 9.041845 10.877310 7.036104 8.933875 39 H 9.453504 7.321862 9.464111 5.025945 8.083241 40 H 7.140042 6.421570 7.561778 2.777128 5.630795 41 H 3.363077 5.298587 4.172499 3.177008 4.518752 42 H 3.383904 8.037437 4.816949 6.932151 6.048096 43 H 2.131886 8.047869 4.133097 6.555889 4.557091 44 H 2.787654 5.156052 2.701675 3.637425 2.575939 45 H 4.093571 4.586327 3.795191 2.552128 3.022849 46 H 4.244914 7.387754 6.231210 2.675514 3.059592 47 H 4.434742 8.578292 6.847061 3.910607 2.518631 48 H 3.076739 7.890721 5.746374 3.774052 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317729 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829804 10.121372 7.384059 5.482537 42 H 11.088494 12.237641 13.923273 11.611212 9.522280 43 H 9.710558 11.139556 13.116391 11.558353 9.249082 44 H 6.064560 7.097535 9.047549 8.299498 6.114835 45 H 4.854260 5.511595 7.327023 6.669300 4.602914 46 H 5.806711 6.889495 8.470136 6.394067 4.056515 47 H 5.354203 6.961443 8.863247 7.540260 5.150413 48 H 6.693286 8.112035 9.929967 8.103292 5.716643 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183111 6.061514 1.771511 0.000000 46 H 3.491734 6.394771 6.057136 4.763914 4.402876 47 H 4.895608 6.878813 5.992311 4.923307 4.823437 48 H 3.557416 5.140406 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984188239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000006 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3216 432. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000000471 -0.000000513 2 9 0.000000111 0.000000033 -0.000000044 3 9 0.000000645 0.000000854 0.000000368 4 8 0.000000155 0.000000196 0.000000103 5 7 -0.000000269 0.000000196 0.000000374 6 7 -0.000000252 0.000000063 0.000000539 7 7 -0.000000395 0.000000349 0.000000792 8 7 -0.000000006 -0.000000244 -0.000000275 9 7 -0.000000305 -0.000000441 0.000000059 10 6 -0.000000381 0.000000314 0.000000750 11 6 -0.000000199 0.000000281 0.000000512 12 6 -0.000000198 -0.000000042 0.000000137 13 6 0.000000087 0.000000098 0.000000007 14 6 0.000000169 -0.000000045 -0.000000227 15 6 0.000000419 0.000000042 -0.000000388 16 6 -0.000000038 -0.000000234 -0.000000363 17 6 -0.000000191 -0.000000556 -0.000000491 18 6 -0.000000170 -0.000000398 -0.000000245 19 6 -0.000000704 -0.000000163 -0.000000395 20 6 -0.000000184 -0.000000386 -0.000000293 21 6 -0.000000340 -0.000000557 -0.000000250 22 6 -0.000000203 -0.000000620 -0.000000293 23 6 -0.000000229 -0.000000428 -0.000000076 24 6 -0.000000190 -0.000000258 0.000000096 25 6 -0.000000033 -0.000000268 -0.000000128 26 6 0.000000229 0.000000289 0.000000088 27 6 0.000000381 0.000000496 0.000000208 28 6 0.000000502 0.000000652 0.000000264 29 6 0.000000502 0.000000614 0.000000221 30 6 0.000000354 0.000000398 0.000000121 31 6 0.000000235 0.000000240 0.000000061 32 1 -0.000000455 0.000000321 0.000000869 33 1 -0.000000167 0.000000271 0.000000561 34 1 0.000000083 0.000000081 0.000000018 35 1 0.000000134 -0.000000129 -0.000000287 36 1 -0.000000292 -0.000000717 -0.000000568 37 1 -0.000000468 -0.000000653 -0.000000372 38 1 -0.000000556 -0.000000647 -0.000000313 39 1 -0.000000108 -0.000000081 -0.000000037 40 1 0.000000030 -0.000000102 -0.000000155 41 1 0.000000390 0.000000533 0.000000232 42 1 0.000000598 0.000000741 0.000000276 43 1 0.000000345 0.000000357 0.000000078 44 1 -0.000000195 -0.000000059 0.000000123 45 1 -0.000000255 -0.000000145 0.000000109 46 1 0.000000463 0.000000125 -0.000000335 47 1 0.000000468 -0.000000067 -0.000000573 48 1 0.000000529 0.000000165 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000086 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 40 DE= 2.14D-11 DEPred=-3.14D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00295 0.00328 0.00525 0.00783 Eigenvalues --- 0.01007 0.01081 0.01368 0.01457 0.01653 Eigenvalues --- 0.01824 0.01932 0.02007 0.02122 0.02135 Eigenvalues --- 0.02177 0.02188 0.02219 0.02222 0.02231 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02276 Eigenvalues --- 0.02289 0.02300 0.02304 0.02318 0.02326 Eigenvalues --- 0.02509 0.02556 0.02619 0.03261 0.03614 Eigenvalues --- 0.04297 0.04725 0.04988 0.05127 0.05423 Eigenvalues --- 0.05543 0.05624 0.05995 0.06584 0.06793 Eigenvalues --- 0.07314 0.08297 0.08987 0.09499 0.12672 Eigenvalues --- 0.15440 0.15640 0.15838 0.15924 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16016 0.16032 0.16420 0.17234 0.17565 Eigenvalues --- 0.19121 0.19292 0.21102 0.22026 0.22066 Eigenvalues --- 0.22629 0.23005 0.23323 0.23545 0.23698 Eigenvalues --- 0.24043 0.24602 0.24891 0.24993 0.25039 Eigenvalues --- 0.25150 0.25349 0.25726 0.25861 0.26563 Eigenvalues --- 0.27733 0.28957 0.29530 0.30351 0.30868 Eigenvalues --- 0.32670 0.33627 0.34098 0.34557 0.34638 Eigenvalues --- 0.34727 0.34897 0.34978 0.35079 0.35473 Eigenvalues --- 0.35533 0.35562 0.35578 0.35588 0.35656 Eigenvalues --- 0.35795 0.35943 0.36061 0.36205 0.37109 Eigenvalues --- 0.39201 0.39520 0.40334 0.42408 0.42793 Eigenvalues --- 0.43397 0.43838 0.45685 0.46097 0.46717 Eigenvalues --- 0.47089 0.47199 0.47260 0.47739 0.48061 Eigenvalues --- 0.48442 0.48848 0.49971 0.51774 0.52392 Eigenvalues --- 0.53066 0.53938 0.55366 0.56980 0.59781 Eigenvalues --- 0.65367 0.67507 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.79415933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99389232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00001 0.00001 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22825 D6 -0.88293 0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 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-0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.581479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973618 7.928329 6.666328 2 9 0 -2.012133 10.806839 2.820619 3 9 0 2.347954 9.408384 -0.072965 4 8 0 1.087472 8.426239 4.446927 5 7 0 1.127577 11.186101 5.097252 6 7 0 2.117615 10.906798 5.974737 7 7 0 2.737373 12.579437 4.591103 8 7 0 -0.487005 7.382596 6.488837 9 7 0 3.761040 4.252697 12.000341 10 6 0 3.055568 11.765502 5.631110 11 6 0 1.519756 12.182402 4.282827 12 6 0 -0.105051 10.428599 5.106126 13 6 0 -0.056465 9.192655 4.168623 14 6 0 -1.346563 8.331798 4.367053 15 6 0 -1.353490 7.107207 3.441437 16 6 0 -1.470710 7.876727 5.798014 17 6 0 -2.190336 7.236057 8.031318 18 6 0 -0.870733 7.019007 7.765154 19 6 0 2.981782 4.723942 11.286720 20 6 0 0.123786 6.437845 8.684454 21 6 0 -0.112196 6.381225 10.061858 22 6 0 0.818549 5.818640 10.917116 23 6 0 2.013396 5.306725 10.403145 24 6 0 2.264166 5.366681 9.030190 25 6 0 1.324680 5.928447 8.182355 26 6 0 0.058026 9.654069 2.719147 27 6 0 1.168268 9.311388 1.951949 28 6 0 1.265876 9.754717 0.644590 29 6 0 0.293972 10.539147 0.050135 30 6 0 -0.818773 10.888923 0.804410 31 6 0 -0.913279 10.444048 2.109432 32 1 0 4.001348 11.812153 6.152072 33 1 0 0.892541 12.581594 3.498833 34 1 0 0.947423 8.008165 5.317036 35 1 0 -2.208143 8.960380 4.131990 36 1 0 -2.740253 7.012046 8.932426 37 1 0 -1.024406 6.795961 10.475540 38 1 0 0.629928 5.780572 11.983624 39 1 0 3.191946 4.971110 8.633517 40 1 0 1.514350 5.970702 7.117099 41 1 0 1.950715 8.702610 2.383687 42 1 0 0.410676 10.865269 -0.976102 43 1 0 -1.614037 11.500551 0.395467 44 1 0 -0.927011 11.085902 4.822150 45 1 0 -0.255379 10.104997 6.135538 46 1 0 -0.463295 6.500785 3.615273 47 1 0 -2.237171 6.493023 3.627212 48 1 0 -1.365095 7.414016 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898954 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654687 4.233165 4.794043 0.000000 5 N 5.467621 3.896752 5.601851 2.835731 0.000000 6 N 5.938874 5.197429 6.234821 3.090076 1.352097 7 N 7.652110 5.369779 5.653384 4.471243 2.188382 8 N 2.551974 5.244738 7.429539 2.781648 4.360050 9 N 9.344388 12.670974 13.203887 9.034405 10.132120 10 C 7.221264 5.873627 6.212342 4.052946 2.082753 11 C 6.630884 4.062569 5.230106 3.784516 1.345254 12 C 4.112695 3.000595 5.820743 2.422003 1.446810 13 C 4.043121 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993370 5.875563 2.437175 3.847285 15 C 3.701213 3.808739 5.598850 2.951128 5.053196 16 C 1.736481 4.212312 7.169140 2.944774 4.265457 17 C 1.719293 6.319305 9.539102 5.000841 5.934656 18 C 2.540947 6.332368 8.803702 4.101889 5.336255 19 C 8.190416 11.559225 12.303990 8.004885 9.138222 20 C 3.986011 7.618058 9.511225 4.779020 6.035027 21 C 4.702222 8.696628 10.859588 6.094976 7.019344 22 C 6.074580 9.922104 11.662213 6.981063 7.923128 23 C 6.760689 10.195628 11.255417 6.787137 7.968955 24 C 6.291603 9.297355 9.960412 5.634873 7.115159 25 C 4.977272 7.980052 9.017059 4.499850 6.099150 26 C 5.267759 2.371651 3.619395 2.356385 3.024308 27 C 6.425997 3.620209 2.345494 2.648572 3.661848 28 C 7.587512 4.072764 1.343772 4.031681 4.679122 29 C 7.827357 3.614604 2.347897 4.942247 5.156242 30 C 6.911625 2.344343 3.604156 4.792340 4.722826 31 C 5.598137 1.358265 4.058460 3.679462 3.693616 32 H 7.999919 6.947747 6.874801 4.781486 3.124603 33 H 6.828842 3.470859 4.994520 4.266598 2.134850 34 H 4.147472 4.777410 5.742318 0.975443 3.190617 35 H 2.841470 2.273218 6.216138 3.353442 4.124633 36 H 2.455450 7.230823 10.617408 6.063919 6.862318 37 H 4.426260 8.698307 11.378423 6.592572 7.268449 38 H 6.772890 10.779819 12.707240 8.000668 8.768667 39 H 7.115417 9.743097 9.808392 5.821878 7.442641 40 H 4.917047 7.367770 8.013087 3.652629 5.606225 41 H 6.571878 4.508087 2.586707 2.253560 3.769445 42 H 8.859220 4.504276 2.586739 5.984661 6.123929 43 H 7.343904 2.553641 4.504882 5.758809 5.451799 44 H 4.190449 2.293794 6.123856 3.357491 2.075344 45 H 3.522562 3.816733 6.768169 2.733658 2.039459 46 H 4.201016 4.644617 5.473605 2.608428 5.165202 47 H 3.440739 4.394341 6.573736 3.932239 5.958819 48 H 4.593739 3.480184 4.883793 3.354569 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412294 6.403527 0.000000 9 N 9.126106 11.192823 7.630126 0.000000 10 C 1.317273 1.358438 5.700472 9.874564 0.000000 11 C 2.201627 1.317294 5.650815 11.289978 2.085760 12 C 2.433804 3.601489 3.366885 10.030883 3.471661 13 C 3.305594 4.410705 2.974066 10.015604 4.294550 14 C 4.606061 5.896708 2.478264 10.049565 5.724240 15 C 5.736120 6.928362 3.180140 10.371186 6.777476 16 C 4.699855 6.424958 1.299645 8.886712 5.969725 17 C 6.021819 8.041710 2.302619 7.750642 7.334601 18 C 5.220224 7.349246 1.381459 6.858760 6.519141 19 C 8.197052 10.324719 6.490039 1.156965 9.031884 20 C 5.593699 7.829784 2.467053 5.385127 6.804571 21 C 6.492875 8.744543 3.729571 4.826003 7.658765 22 C 7.211382 9.455618 4.874432 3.504826 8.265064 23 C 7.140201 9.337896 5.087539 2.591577 8.097792 24 C 6.328520 8.482527 4.253390 3.507618 7.288687 25 C 5.503299 7.689503 2.874849 4.829183 6.601214 26 C 4.050938 4.386445 4.434773 11.359036 4.682194 27 C 4.430509 4.484124 5.200339 11.544825 4.808410 28 C 5.519350 5.071422 6.546356 12.862782 5.666714 29 C 6.209811 5.545574 7.213226 13.940855 6.346467 30 C 5.946005 5.462881 6.687086 13.797212 6.251076 31 C 4.933663 4.903656 5.360353 12.570289 5.468108 32 H 2.097515 2.150111 6.315037 9.560616 1.080776 33 H 3.230456 2.143937 6.154092 12.242322 3.145044 34 H 3.194369 4.962603 1.955003 8.166183 4.319780 35 H 5.088855 6.145445 3.317597 10.940950 6.150019 36 H 6.893177 8.935733 3.344482 7.700189 8.190578 37 H 6.857733 9.067865 4.065309 5.629716 8.050529 38 H 8.037296 10.262322 5.831526 3.484041 9.058561 39 H 6.592093 8.627536 4.893833 3.489339 7.429455 40 H 5.102348 7.179959 2.528552 5.643156 6.177638 41 H 4.216864 4.530045 4.953501 10.749839 4.598670 42 H 7.157480 6.272612 8.286142 14.944534 7.173641 43 H 6.738399 6.140206 7.440223 14.700202 7.020497 44 H 3.260411 3.963804 4.084841 10.963436 4.120341 45 H 2.509948 4.179079 2.754984 9.207440 3.738194 46 H 5.625043 6.938770 3.005915 9.654443 6.645543 47 H 6.629965 7.919571 3.470349 10.540725 7.734839 48 H 6.094967 6.952550 4.187793 11.337902 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381731 1.552040 0.000000 14 C 4.801045 2.546401 1.563586 0.000000 15 C 5.892460 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975867 2.527186 1.506703 2.481806 17 C 7.230649 4.805984 4.827224 3.916560 4.667325 18 C 6.670959 4.391130 4.280515 3.673817 4.351479 19 C 10.335408 8.959430 8.936870 8.923732 9.274860 20 C 7.370413 5.364971 5.292844 4.938515 5.488134 21 C 8.349498 6.398481 6.529736 6.144851 6.774794 22 C 9.219705 7.474782 7.595511 7.342139 7.890751 23 C 9.218292 7.666800 7.632433 7.541538 7.939965 24 C 8.339404 6.828944 6.607438 6.601070 6.881209 25 C 7.372674 5.635484 5.354686 5.241008 5.571210 26 C 3.312735 2.514788 1.525448 2.537097 3.000098 27 C 3.714735 3.580270 2.535294 3.621698 3.665549 28 C 4.381197 4.715810 3.805695 4.765109 4.657546 29 C 4.703033 5.072917 4.347159 5.118547 5.098359 30 C 4.386478 4.384753 3.844005 4.416998 4.641250 31 C 3.696644 3.103811 2.557417 3.121888 3.619741 32 H 3.128811 4.457660 5.221272 6.625656 7.626162 33 H 1.080463 2.866002 3.582476 4.881409 5.917505 34 H 4.338365 2.647770 1.931233 2.503912 3.102225 35 H 4.929646 2.743649 2.164489 1.092104 2.154425 36 H 8.154694 5.766949 5.886560 4.952449 5.664197 37 H 8.592799 6.547662 6.816029 6.306837 7.048672 38 H 10.053730 8.333326 8.554980 8.272087 8.869209 39 H 8.586470 7.286759 6.950460 7.077782 7.223684 40 H 6.827763 5.151632 4.641330 4.617612 4.798609 41 H 3.987658 3.823203 2.730369 3.865654 3.818628 42 H 5.533645 6.119652 5.429922 6.168927 6.062174 43 H 5.039559 5.061268 4.689256 5.087832 5.352316 44 H 2.734931 1.090096 2.183880 2.822805 4.232997 45 H 3.301402 1.089498 2.177312 2.731750 4.177412 46 H 6.054658 4.216480 2.778106 2.167474 1.091061 47 H 6.849333 4.714009 3.512352 2.172933 1.092074 48 H 5.884434 4.246133 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028613 2.501398 3.717470 1.398619 22 C 5.973410 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267212 1.434613 2.793556 24 C 5.540450 4.933042 3.762723 2.453572 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869806 6.254684 5.767871 10.308143 6.777412 27 C 4.880028 7.248858 6.573119 10.558004 7.394242 28 C 6.129725 8.535385 7.921594 11.895712 8.771854 29 C 6.575766 8.987851 8.559757 12.934519 9.560393 30 C 5.868086 8.212966 7.964353 12.740881 9.099209 31 C 4.528521 6.854984 6.612103 11.494074 7.768917 32 H 6.749545 7.925224 7.022354 8.811746 7.094480 33 H 5.745169 7.656521 7.228624 11.258721 8.076342 34 H 2.469004 4.220072 3.205839 7.110686 3.805757 35 H 2.119847 4.263609 4.330991 9.801679 5.703158 36 H 3.490552 1.079160 2.204014 6.596954 2.931538 37 H 4.821461 2.743592 2.723886 4.582665 2.157448 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182479 5.870399 4.631770 2.672966 3.401104 40 H 3.779351 4.020151 2.684685 4.592767 2.146740 41 H 4.903658 7.155055 6.305179 9.805963 6.940209 42 H 7.639348 10.053360 9.635626 13.953612 10.630650 43 H 6.506932 8.764944 8.657311 13.625835 9.867032 44 H 3.398047 5.168758 5.020366 9.876430 6.134004 45 H 2.560496 3.945739 3.543677 8.122170 4.482047 46 H 2.769920 4.798411 4.201913 8.595163 5.103452 47 H 2.685979 4.466592 4.389348 9.435846 5.581474 48 H 3.436686 5.699924 5.408045 10.257082 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040888 9.082709 9.042494 7.942167 6.732853 27 C 8.717572 9.627866 9.390116 8.176992 7.091312 28 C 10.097746 11.009887 10.750480 9.516813 8.453502 29 C 10.848405 11.859580 11.726870 10.548813 9.404994 30 C 10.320801 11.430460 11.459399 10.376085 9.145206 31 C 8.966010 10.097966 10.185440 9.152743 7.891736 32 H 7.855104 8.292048 8.021482 7.269489 6.775293 33 H 9.084457 10.038623 10.092054 9.194141 8.147790 34 H 5.126700 6.014276 5.856840 4.743286 3.560562 35 H 6.797674 8.066557 8.396307 7.543778 6.170812 36 H 2.929203 4.245973 5.260067 5.268870 4.273228 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141725 1.082834 41 H 8.282436 9.078464 8.709057 7.443298 6.458518 42 H 11.925460 12.926077 12.765319 11.567012 10.444374 43 H 11.040930 12.202733 12.315656 11.279329 10.015989 44 H 7.088896 8.242551 8.555255 7.784645 6.554421 45 H 5.413221 6.510735 6.810523 6.097439 4.912191 46 H 6.457246 7.444821 7.323591 6.168189 4.937880 47 H 6.777366 7.933154 8.086278 7.121998 5.809893 48 H 7.837633 8.941624 8.944112 7.835733 6.553157 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649885 6.484459 7.252504 7.258334 33 H 3.142408 3.628102 4.034516 4.052579 3.612983 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089305 36 H 7.308590 8.324096 9.605183 10.027066 9.207981 37 H 8.336790 9.153512 10.518898 11.155206 10.503589 38 H 10.057911 10.648519 12.032122 12.851656 12.376139 39 H 8.168925 8.220501 9.508712 10.633708 10.601948 40 H 5.918619 6.161065 7.501592 8.503058 8.335610 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319340 3.650771 4.733187 5.439855 5.223320 47 H 4.010576 4.727230 5.639682 5.964334 5.413317 48 H 2.673699 3.195870 3.932204 4.244274 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949148 4.921903 0.000000 35 H 2.822886 7.125386 4.809191 3.502663 0.000000 36 H 7.853007 8.730440 8.587257 5.259491 5.208007 37 H 9.127576 8.313409 9.264053 5.653999 6.806362 38 H 11.028561 9.041761 10.877248 7.036076 8.933867 39 H 9.453550 7.322061 9.464233 5.025995 8.083254 40 H 7.140093 6.421759 7.561903 2.777208 5.630809 41 H 3.363076 5.298593 4.172505 3.177010 4.518751 42 H 3.383904 8.037436 4.816950 6.932152 6.048092 43 H 2.131886 8.047866 4.133094 6.555889 4.557086 44 H 2.787652 5.156050 2.701672 3.637428 2.575940 45 H 4.093570 4.586326 3.795190 2.552133 3.022853 46 H 4.244922 7.387761 6.231218 2.675503 3.059592 47 H 4.434742 8.578297 6.847063 3.910601 2.518629 48 H 3.076744 7.890721 5.746378 3.774041 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317762 0.000000 38 H 4.710038 2.458079 0.000000 39 H 6.280585 4.949823 4.294459 0.000000 40 H 4.741461 4.290158 4.949890 2.472456 0.000000 41 H 8.230989 8.829764 10.121343 7.384113 5.482602 42 H 11.088490 12.237598 13.923243 11.611260 9.522330 43 H 9.710547 11.139511 13.116361 11.558397 9.249128 44 H 6.064530 7.097457 9.047502 8.299579 6.114925 45 H 4.854228 5.511510 7.326973 6.669389 4.603020 46 H 5.806724 6.889502 8.470132 6.394018 4.056458 47 H 5.354230 6.961477 8.863265 7.540201 5.150344 48 H 6.693301 8.112039 9.929964 8.103257 5.716606 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572737 7.183109 6.061513 1.771511 0.000000 46 H 3.491744 6.394784 6.057146 4.763914 4.402875 47 H 4.895612 6.878816 5.992312 4.923305 4.823438 48 H 3.557412 5.140412 4.555975 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981559904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000022 0.000018 -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 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1503. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000000437 -0.000000465 2 9 0.000000064 0.000000083 -0.000000138 3 9 0.000000721 0.000000798 0.000000309 4 8 0.000000357 0.000000242 0.000000038 5 7 -0.000000263 0.000000325 0.000000471 6 7 -0.000000327 0.000000130 0.000000667 7 7 -0.000000178 0.000000393 0.000000770 8 7 -0.000000093 -0.000000125 -0.000000383 9 7 -0.000000402 -0.000000377 -0.000000027 10 6 -0.000000344 0.000000301 0.000000623 11 6 -0.000000474 0.000000010 0.000000502 12 6 -0.000000050 0.000000114 0.000000045 13 6 -0.000000202 -0.000000030 0.000000152 14 6 0.000000200 0.000000131 -0.000000295 15 6 0.000000234 -0.000000023 -0.000000424 16 6 0.000000163 -0.000000353 -0.000000210 17 6 -0.000000108 -0.000000611 -0.000000589 18 6 -0.000000139 -0.000000420 -0.000000146 19 6 -0.000000304 -0.000000377 -0.000000046 20 6 -0.000000253 -0.000000348 -0.000000408 21 6 -0.000000409 -0.000000624 -0.000000197 22 6 -0.000000692 -0.000000486 -0.000000180 23 6 -0.000000191 -0.000000452 -0.000000129 24 6 -0.000000114 -0.000000158 -0.000000261 25 6 0.000000014 -0.000000172 -0.000000220 26 6 0.000000368 0.000000215 0.000000071 27 6 0.000000369 0.000000433 0.000000275 28 6 0.000000394 0.000000729 0.000000307 29 6 0.000000520 0.000000571 0.000000185 30 6 0.000000332 0.000000424 0.000000189 31 6 0.000000221 0.000000305 -0.000000057 32 1 -0.000000436 0.000000297 0.000000873 33 1 -0.000000116 0.000000356 0.000000595 34 1 0.000000085 0.000000074 -0.000000019 35 1 0.000000134 -0.000000164 -0.000000207 36 1 -0.000000333 -0.000000698 -0.000000607 37 1 -0.000000458 -0.000000792 -0.000000340 38 1 -0.000000612 -0.000000731 -0.000000236 39 1 0.000000035 -0.000000019 -0.000000056 40 1 0.000000121 -0.000000051 -0.000000072 41 1 0.000000393 0.000000507 0.000000258 42 1 0.000000597 0.000000742 0.000000285 43 1 0.000000340 0.000000374 0.000000099 44 1 -0.000000172 -0.000000130 0.000000238 45 1 -0.000000281 -0.000000173 0.000000043 46 1 0.000000529 0.000000112 -0.000000311 47 1 0.000000530 -0.000000046 -0.000000585 48 1 0.000000523 0.000000128 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000369 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 0.000000082 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 41 DE= -3.55D-11 DEPred=-5.58D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00182 0.00264 0.00319 0.00357 0.00788 Eigenvalues --- 0.01000 0.01087 0.01417 0.01493 0.01660 Eigenvalues --- 0.01824 0.01932 0.02002 0.02123 0.02136 Eigenvalues --- 0.02177 0.02188 0.02218 0.02226 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02299 0.02310 0.02317 0.02327 Eigenvalues --- 0.02511 0.02556 0.02621 0.03259 0.03620 Eigenvalues --- 0.04371 0.04731 0.05103 0.05137 0.05443 Eigenvalues --- 0.05570 0.05627 0.05990 0.06622 0.06880 Eigenvalues --- 0.07350 0.08295 0.08986 0.09550 0.12719 Eigenvalues --- 0.15527 0.15746 0.15833 0.15953 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16032 0.16441 0.17406 0.17550 Eigenvalues --- 0.19243 0.19330 0.21133 0.22030 0.22275 Eigenvalues --- 0.22848 0.22998 0.23343 0.23570 0.23736 Eigenvalues --- 0.24098 0.24608 0.24932 0.24994 0.25047 Eigenvalues --- 0.25191 0.25411 0.25837 0.25934 0.26829 Eigenvalues --- 0.27906 0.29012 0.29531 0.30405 0.30865 Eigenvalues --- 0.32740 0.33835 0.34142 0.34560 0.34699 Eigenvalues --- 0.34729 0.34968 0.35063 0.35110 0.35477 Eigenvalues --- 0.35533 0.35563 0.35583 0.35591 0.35659 Eigenvalues --- 0.35805 0.35973 0.36068 0.36271 0.37205 Eigenvalues --- 0.39226 0.39591 0.40428 0.42421 0.42803 Eigenvalues --- 0.43416 0.44049 0.46097 0.46206 0.46721 Eigenvalues --- 0.47126 0.47226 0.47276 0.47860 0.48068 Eigenvalues --- 0.48511 0.48973 0.50213 0.51771 0.52409 Eigenvalues --- 0.53065 0.53949 0.55450 0.56818 0.59840 Eigenvalues --- 0.65786 0.67546 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.62488718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51477 0.48523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.311135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973625 7.928318 6.666326 2 9 0 -2.012130 10.806848 2.820621 3 9 0 2.347946 9.408371 -0.072968 4 8 0 1.087468 8.426235 4.446925 5 7 0 1.127586 11.186095 5.097252 6 7 0 2.117623 10.906787 5.974737 7 7 0 2.737392 12.579418 4.591098 8 7 0 -0.487008 7.382602 6.488840 9 7 0 3.761048 4.252719 12.000344 10 6 0 3.055582 11.765482 5.631106 11 6 0 1.519771 12.182391 4.282824 12 6 0 -0.105045 10.428599 5.106127 13 6 0 -0.056468 9.192656 4.168624 14 6 0 -1.346568 8.331804 4.367055 15 6 0 -1.353504 7.107215 3.441436 16 6 0 -1.470714 7.876729 5.798016 17 6 0 -2.190342 7.236045 8.031315 18 6 0 -0.870736 7.019004 7.765154 19 6 0 2.981789 4.723960 11.286723 20 6 0 0.123784 6.437846 8.684454 21 6 0 -0.112215 6.381191 10.061854 22 6 0 0.818533 5.818611 10.917113 23 6 0 2.013400 5.306737 10.403147 24 6 0 2.264187 5.366729 9.030197 25 6 0 1.324698 5.928489 8.182361 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168263 9.311382 1.951948 28 6 0 1.265871 9.754709 0.644588 29 6 0 0.293970 10.539144 0.050134 30 6 0 -0.818773 10.888926 0.804411 31 6 0 -0.913279 10.444052 2.109433 32 1 0 4.001364 11.812128 6.152066 33 1 0 0.892557 12.581587 3.498831 34 1 0 0.947419 8.008163 5.317035 35 1 0 -2.208147 8.960391 4.131997 36 1 0 -2.740260 7.012029 8.932421 37 1 0 -1.024441 6.795893 10.475533 38 1 0 0.629898 5.780515 11.983617 39 1 0 3.191982 4.971190 8.633528 40 1 0 1.514382 5.970772 7.117109 41 1 0 1.950707 8.702600 2.383684 42 1 0 0.410674 10.865265 -0.976103 43 1 0 -1.614034 11.500558 0.395469 44 1 0 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6.319313 9.539101 5.000843 5.934666 18 C 2.540948 6.332373 8.803701 4.101890 5.336257 19 C 8.190418 11.559223 12.303985 8.004881 9.138206 20 C 3.986012 7.618060 9.511223 4.779019 6.035023 21 C 4.702221 8.696641 10.859596 6.094987 7.019365 22 C 6.074580 9.922114 11.662219 6.981071 7.923142 23 C 6.760691 10.195627 11.255412 6.787134 7.968942 24 C 6.291606 9.297344 9.960396 5.634858 7.115120 25 C 4.977274 7.980041 9.017043 4.499832 6.099112 26 C 5.267763 2.371651 3.619395 2.356385 3.024310 27 C 6.425999 3.620209 2.345494 2.648570 3.661850 28 C 7.587513 4.072764 1.343772 4.031680 4.679124 29 C 7.827361 3.614604 2.347897 4.942246 5.156245 30 C 6.911631 2.344343 3.604156 4.792339 4.722828 31 C 5.598144 1.358265 4.058460 3.679462 3.693618 32 H 7.999932 6.947749 6.874800 4.781482 3.124603 33 H 6.828858 3.470861 4.994517 4.266594 2.134850 34 H 4.147475 4.777411 5.742316 0.975443 3.190614 35 H 2.841470 2.273221 6.216140 3.353443 4.124632 36 H 2.455449 7.230831 10.617407 6.063922 6.862331 37 H 4.426259 8.698331 11.378441 6.592593 7.268494 38 H 6.772889 10.779834 12.707253 8.000683 8.768695 39 H 7.115420 9.743078 9.808366 5.821851 7.442581 40 H 4.917052 7.367749 8.013059 3.652593 5.606160 41 H 6.571877 4.508087 2.586707 2.253558 3.769446 42 H 8.859224 4.504276 2.586739 5.984660 6.123931 43 H 7.343911 2.553640 4.504882 5.758809 5.451801 44 H 4.190465 2.293797 6.123857 3.357491 2.075344 45 H 3.522578 3.816734 6.768170 2.733658 2.039459 46 H 4.201009 4.644614 5.473597 2.608429 5.165202 47 H 3.440724 4.394342 6.573734 3.932240 5.958819 48 H 4.593731 3.480181 4.883793 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412287 6.403520 0.000000 9 N 9.126084 11.192798 7.630127 0.000000 10 C 1.317273 1.358438 5.700464 9.874537 0.000000 11 C 2.201627 1.317294 5.650809 11.289957 2.085760 12 C 2.433804 3.601489 3.366881 10.030873 3.471661 13 C 3.305595 4.410702 2.974064 10.015600 4.294549 14 C 4.606061 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928359 3.180145 10.371196 6.777474 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021828 8.041721 2.302619 7.750644 7.334611 18 C 5.220224 7.349246 1.381459 6.858761 6.519141 19 C 8.197032 10.324696 6.490040 1.156965 9.031860 20 C 5.593692 7.829777 2.467054 5.385128 6.804564 21 C 6.492898 8.744567 3.729575 4.826003 7.658790 22 C 7.211398 9.455633 4.874434 3.504826 8.265080 23 C 7.140185 9.337878 5.087539 2.591576 8.097772 24 C 6.328472 8.482476 4.253388 3.507619 7.288633 25 C 5.503252 7.689455 2.874846 4.829183 6.601163 26 C 4.050940 4.386443 4.434772 11.359031 4.682193 27 C 4.430511 4.484121 5.200336 11.544820 4.808408 28 C 5.519352 5.071419 6.546354 12.862776 5.666713 29 C 6.209814 5.545573 7.213225 13.940850 6.346468 30 C 5.946008 5.462881 6.687085 13.797207 6.251077 31 C 4.933666 4.903656 5.360353 12.570285 5.468109 32 H 2.097515 2.150112 6.315029 9.560584 1.080776 33 H 3.230456 2.143937 6.154088 12.242304 3.145044 34 H 3.194365 4.962596 1.955002 8.166179 4.319773 35 H 5.088854 6.145444 3.317596 10.940948 6.150017 36 H 6.893190 8.935747 3.344482 7.700192 8.190592 37 H 6.857783 9.067917 4.065315 5.629715 8.050583 38 H 8.037327 10.262356 5.831530 3.484041 9.058597 39 H 6.592020 8.627457 4.893829 3.489340 7.429370 40 H 5.102270 7.179881 2.528546 5.643156 6.177554 41 H 4.216866 4.530040 4.953498 10.749834 4.598668 42 H 7.157483 6.272612 8.286141 14.944529 7.173642 43 H 6.738402 6.140208 7.440223 14.700198 7.020499 44 H 3.260411 3.963806 4.084838 10.963426 4.120342 45 H 2.509948 4.179080 2.754979 9.207429 3.738195 46 H 5.625043 6.938764 3.005923 9.654457 6.645539 47 H 6.629965 7.919569 3.470353 10.540736 7.734836 48 H 6.094970 6.952548 4.187798 11.337913 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975870 2.527187 1.506703 2.481805 17 C 7.230661 4.805995 4.827227 3.916559 4.667320 18 C 6.670960 4.391133 4.280517 3.673817 4.351480 19 C 10.335390 8.959421 8.936866 8.923733 9.274869 20 C 7.370408 5.364970 5.292843 4.938516 5.488139 21 C 8.349520 6.398500 6.529748 6.144856 6.774795 22 C 9.219719 7.474794 7.595519 7.342142 7.890753 23 C 9.218277 7.666792 7.632430 7.541539 7.939973 24 C 8.339361 6.828918 6.607423 6.601069 6.881223 25 C 7.372634 5.635457 5.354669 5.241006 5.571223 26 C 3.312734 2.514788 1.525449 2.537097 3.000096 27 C 3.714733 3.580270 2.535294 3.621697 3.665547 28 C 4.381195 4.715811 3.805695 4.765109 4.657544 29 C 4.703032 5.072918 4.347159 5.118547 5.098357 30 C 4.386479 4.384754 3.844005 4.416999 4.641248 31 C 3.696645 3.103813 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221271 6.625654 7.626161 33 H 1.080463 2.866002 3.582475 4.881409 5.917502 34 H 4.338359 2.647768 1.931233 2.503913 3.102230 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154708 5.766961 5.886564 4.952448 5.664191 37 H 8.592847 6.547699 6.816051 6.306845 7.048668 38 H 10.053761 8.333349 8.554994 8.272092 8.869209 39 H 8.586404 7.286718 6.950436 7.077778 7.223701 40 H 6.827695 5.151584 4.641300 4.617607 4.798629 41 H 3.987654 3.823204 2.730369 3.865653 3.818626 42 H 5.533645 6.119654 5.429922 6.168927 6.062171 43 H 5.039560 5.061269 4.689257 5.087833 5.352313 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054654 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397762 26 C 3.869807 6.254687 5.767872 10.308139 6.777411 27 C 4.880027 7.248858 6.573118 10.557999 7.394240 28 C 6.129725 8.535386 7.921593 11.895707 8.771852 29 C 6.575767 8.987853 8.559758 12.934515 9.560392 30 C 5.868088 8.212970 7.964355 12.740877 9.099209 31 C 4.528523 6.854989 6.612106 11.494070 7.768918 32 H 6.749544 7.925233 7.022353 8.811717 7.094471 33 H 5.745171 7.656533 7.228626 11.258705 8.076339 34 H 2.469005 4.220074 3.205840 7.110684 3.805756 35 H 2.119847 4.263609 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821466 2.743586 2.723887 4.582664 2.157448 38 H 6.860637 5.068828 4.645556 2.670835 3.401869 39 H 6.182476 5.870404 4.631770 2.672966 3.401105 40 H 3.779348 4.020157 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053362 9.635627 13.953607 10.630649 43 H 6.506934 8.764950 8.657314 13.625832 9.867033 44 H 3.398051 5.168769 5.020370 9.876421 6.134003 45 H 2.560498 3.945751 3.543680 8.122160 4.482045 46 H 2.769921 4.798407 4.201916 8.595176 5.103459 47 H 2.685977 4.466582 4.389347 9.435856 5.581478 48 H 3.436686 5.699919 5.408047 10.257092 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040899 9.082718 9.042491 7.942153 6.732838 27 C 8.717581 9.627873 9.390112 8.176976 7.091296 28 C 10.097755 11.009894 10.750476 9.516798 8.453487 29 C 10.848415 11.859588 11.726866 10.548799 9.404980 30 C 10.320812 11.430469 11.459397 10.376071 9.145193 31 C 8.966021 10.097975 10.185438 9.152730 7.891723 32 H 7.855129 8.292065 8.021459 7.269428 6.775237 33 H 9.084478 10.038637 10.092042 9.194104 8.147754 34 H 5.126711 6.014285 5.856838 4.743271 3.560544 35 H 6.797677 8.066559 8.396306 7.543775 6.170808 36 H 2.929198 4.245970 5.260070 5.268877 4.273235 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282444 9.078470 8.709052 7.443281 6.458500 42 H 11.925470 12.926084 12.765316 11.566998 10.444360 43 H 11.040941 12.202742 12.315653 11.279317 10.015977 44 H 7.088913 8.242562 8.555248 7.784621 6.554396 45 H 5.413241 6.510748 6.810515 6.097411 4.912161 46 H 6.457248 7.444826 7.323603 6.168208 4.937898 47 H 6.777359 7.933150 8.086287 7.122017 5.809912 48 H 7.837635 8.941628 8.944122 7.835746 6.553170 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649883 6.484459 7.252505 7.258335 33 H 3.142406 3.628099 4.034514 4.052578 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041295 4.089308 36 H 7.308593 8.324096 9.605184 10.027069 9.207985 37 H 8.336811 9.153532 10.518917 11.155227 10.503610 38 H 10.057925 10.648533 12.032135 12.851670 12.376153 39 H 8.168901 8.220475 9.508687 10.633684 10.601925 40 H 5.918591 6.161036 7.501564 8.503033 8.335587 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417831 46 H 3.319335 3.650765 4.733180 5.439849 5.223314 47 H 4.010576 4.727228 5.639681 5.964333 5.413316 48 H 2.673699 3.195872 3.932204 4.244272 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949141 4.921898 0.000000 35 H 2.822888 7.125384 4.809192 3.502663 0.000000 36 H 7.853012 8.730454 8.587272 5.259494 5.208006 37 H 9.127598 8.313465 9.264098 5.654019 6.806369 38 H 11.028576 9.041799 10.877277 7.036089 8.933871 39 H 9.453528 7.321965 9.464174 5.025971 8.083248 40 H 7.140069 6.421669 7.561843 2.777170 5.630802 41 H 3.363076 5.298590 4.172502 3.177008 4.518752 42 H 3.383904 8.037437 4.816950 6.932151 6.048095 43 H 2.131886 8.047868 4.133096 6.555889 4.557089 44 H 2.787654 5.156051 2.701674 3.637427 2.575939 45 H 4.093571 4.586326 3.795191 2.552131 3.022850 46 H 4.244918 7.387757 6.231213 2.675508 3.059592 47 H 4.434743 8.578295 6.847062 3.910604 2.518631 48 H 3.076742 7.890722 5.746377 3.774047 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317746 0.000000 38 H 4.710031 2.458078 0.000000 39 H 6.280594 4.949823 4.294459 0.000000 40 H 4.741472 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829782 10.121355 7.384086 5.482570 42 H 11.088492 12.237619 13.923257 11.611236 9.522306 43 H 9.710553 11.139533 13.116376 11.558376 9.249106 44 H 6.064543 7.097494 9.047524 8.299540 6.114882 45 H 4.854241 5.511550 7.326996 6.669347 4.602970 46 H 5.806719 6.889499 8.470134 6.394042 4.056485 47 H 5.354218 6.961461 8.863256 7.540228 5.150376 48 H 6.693295 8.112037 9.929966 8.103274 5.716624 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491739 6.394777 6.057140 4.763914 4.402875 47 H 4.895610 6.878816 5.992312 4.923306 4.823437 48 H 3.557415 5.140409 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982841201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000011 -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 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000166 -0.000000470 -0.000000512 2 9 0.000000150 0.000000033 -0.000000084 3 9 0.000000652 0.000000834 0.000000348 4 8 0.000000191 0.000000202 0.000000085 5 7 -0.000000275 0.000000244 0.000000429 6 7 -0.000000302 0.000000097 0.000000488 7 7 -0.000000290 0.000000386 0.000000710 8 7 -0.000000048 -0.000000211 -0.000000174 9 7 -0.000000371 -0.000000385 -0.000000004 10 6 -0.000000391 0.000000272 0.000000796 11 6 -0.000000311 0.000000138 0.000000568 12 6 -0.000000146 -0.000000010 0.000000118 13 6 0.000000063 0.000000151 0.000000058 14 6 0.000000203 -0.000000036 -0.000000264 15 6 0.000000389 0.000000017 -0.000000411 16 6 0.000000029 -0.000000248 -0.000000285 17 6 -0.000000063 -0.000000587 -0.000000532 18 6 -0.000000159 -0.000000413 -0.000000264 19 6 -0.000000425 -0.000000336 -0.000000139 20 6 -0.000000213 -0.000000365 -0.000000369 21 6 -0.000000351 -0.000000621 -0.000000301 22 6 -0.000000411 -0.000000586 -0.000000256 23 6 -0.000000301 -0.000000378 -0.000000155 24 6 -0.000000176 -0.000000161 -0.000000096 25 6 -0.000000042 -0.000000198 -0.000000105 26 6 0.000000292 0.000000243 0.000000077 27 6 0.000000389 0.000000471 0.000000212 28 6 0.000000484 0.000000649 0.000000308 29 6 0.000000526 0.000000601 0.000000178 30 6 0.000000352 0.000000420 0.000000120 31 6 0.000000139 0.000000282 0.000000118 32 1 -0.000000425 0.000000323 0.000000866 33 1 -0.000000153 0.000000303 0.000000557 34 1 0.000000076 0.000000077 0.000000014 35 1 0.000000108 -0.000000113 -0.000000279 36 1 -0.000000315 -0.000000721 -0.000000586 37 1 -0.000000489 -0.000000719 -0.000000356 38 1 -0.000000576 -0.000000701 -0.000000282 39 1 -0.000000042 -0.000000044 -0.000000029 40 1 0.000000067 -0.000000070 -0.000000115 41 1 0.000000378 0.000000533 0.000000230 42 1 0.000000596 0.000000744 0.000000273 43 1 0.000000339 0.000000371 0.000000082 44 1 -0.000000189 -0.000000080 0.000000144 45 1 -0.000000259 -0.000000152 0.000000078 46 1 0.000000471 0.000000129 -0.000000330 47 1 0.000000467 -0.000000071 -0.000000569 48 1 0.000000526 0.000000156 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000022 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 42 DE= 2.82D-11 DEPred=-4.31D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00215 0.00284 0.00321 0.00382 0.00788 Eigenvalues --- 0.01002 0.01087 0.01426 0.01453 0.01655 Eigenvalues --- 0.01824 0.01931 0.02008 0.02123 0.02135 Eigenvalues --- 0.02177 0.02188 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02299 0.02306 0.02319 0.02327 Eigenvalues --- 0.02510 0.02560 0.02622 0.03259 0.03624 Eigenvalues --- 0.04333 0.04728 0.05004 0.05129 0.05428 Eigenvalues --- 0.05551 0.05626 0.05992 0.06595 0.06810 Eigenvalues --- 0.07301 0.08295 0.08998 0.09527 0.12696 Eigenvalues --- 0.15485 0.15715 0.15844 0.15935 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16016 0.16032 0.16441 0.17315 0.17581 Eigenvalues --- 0.19165 0.19312 0.21113 0.22028 0.22230 Eigenvalues --- 0.22736 0.23013 0.23315 0.23565 0.23704 Eigenvalues --- 0.24068 0.24610 0.24902 0.24993 0.25040 Eigenvalues --- 0.25171 0.25389 0.25789 0.25858 0.26787 Eigenvalues --- 0.27739 0.28972 0.29530 0.30348 0.30860 Eigenvalues --- 0.32731 0.33760 0.34104 0.34555 0.34664 Eigenvalues --- 0.34728 0.34916 0.34990 0.35078 0.35473 Eigenvalues --- 0.35533 0.35564 0.35578 0.35589 0.35659 Eigenvalues --- 0.35801 0.35943 0.36062 0.36241 0.37117 Eigenvalues --- 0.39228 0.39528 0.40370 0.42424 0.42801 Eigenvalues --- 0.43408 0.44050 0.45883 0.46098 0.46712 Eigenvalues --- 0.47104 0.47201 0.47263 0.47760 0.48068 Eigenvalues --- 0.48462 0.48859 0.50031 0.51787 0.52422 Eigenvalues --- 0.53062 0.53947 0.55393 0.57109 0.59846 Eigenvalues --- 0.65643 0.67809 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.66342344D-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= 2.14846776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 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0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.304815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973630 7.928309 6.666322 2 9 0 -2.012127 10.806856 2.820625 3 9 0 2.347938 9.408364 -0.072972 4 8 0 1.087465 8.426231 4.446923 5 7 0 1.127592 11.186089 5.097254 6 7 0 2.117628 10.906776 5.974738 7 7 0 2.737406 12.579402 4.591096 8 7 0 -0.487010 7.382605 6.488840 9 7 0 3.761055 4.252740 12.000348 10 6 0 3.055592 11.765467 5.631106 11 6 0 1.519783 12.182381 4.282824 12 6 0 -0.105042 10.428598 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346571 8.331807 4.367056 15 6 0 -1.353513 7.107220 3.441435 16 6 0 -1.470717 7.876729 5.798016 17 6 0 -2.190347 7.236035 8.031311 18 6 0 -0.870739 7.019002 7.765153 19 6 0 2.981794 4.723977 11.286726 20 6 0 0.123782 6.437847 8.684454 21 6 0 -0.112227 6.381171 10.061851 22 6 0 0.818523 5.818596 10.917111 23 6 0 2.013403 5.306748 10.403149 24 6 0 2.264200 5.366760 9.030201 25 6 0 1.324709 5.928515 8.182364 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168258 9.311378 1.951946 28 6 0 1.265866 9.754706 0.644586 29 6 0 0.293967 10.539145 0.050134 30 6 0 -0.818773 10.888931 0.804413 31 6 0 -0.913279 10.444056 2.109436 32 1 0 4.001374 11.812108 6.152066 33 1 0 0.892571 12.581580 3.498830 34 1 0 0.947417 8.008161 5.317034 35 1 0 -2.208149 8.960397 4.132000 36 1 0 -2.740266 7.012015 8.932415 37 1 0 -1.024463 6.795853 10.475529 38 1 0 0.629880 5.780485 11.983613 39 1 0 3.192004 4.971241 8.633535 40 1 0 1.514401 5.970813 7.117114 41 1 0 1.950701 8.702593 2.383681 42 1 0 0.410670 10.865266 -0.976103 43 1 0 -1.614033 11.500566 0.395473 44 1 0 -0.926998 11.085909 4.822155 45 1 0 -0.255372 10.104995 6.135539 46 1 0 -0.463319 6.500793 3.615262 47 1 0 -2.237195 6.493039 3.627215 48 1 0 -1.365125 7.414032 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467645 3.896754 5.601856 2.835729 0.000000 6 N 5.938895 5.197431 6.234828 3.090075 1.352097 7 N 7.652135 5.369781 5.653380 4.471233 2.188382 8 N 2.551974 5.244738 7.429537 2.781646 4.360040 9 N 9.344390 12.670966 13.203879 9.034398 10.132086 10 C 7.221286 5.873629 6.212344 4.052939 2.082753 11 C 6.630909 4.062571 5.230103 3.784507 1.345253 12 C 4.112718 3.000596 5.820745 2.422003 1.446810 13 C 4.043130 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993373 5.875562 2.437176 3.847285 15 C 3.701198 3.808738 5.598845 2.951131 5.053197 16 C 1.736481 4.212318 7.169137 2.944775 4.265459 17 C 1.719293 6.319317 9.539101 5.000845 5.934672 18 C 2.540948 6.332374 8.803701 4.101891 5.336257 19 C 8.190418 11.559218 12.303983 8.004878 9.138191 20 C 3.986012 7.618059 9.511222 4.779019 6.035018 21 C 4.702221 8.696646 10.859602 6.094994 7.019374 22 C 6.074580 9.922116 11.662224 6.981076 7.923146 23 C 6.760691 10.195623 11.255411 6.787132 7.968929 24 C 6.291607 9.297335 9.960388 5.634848 7.115093 25 C 4.977276 7.980033 9.017035 4.499821 6.099086 26 C 5.267766 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648570 3.661852 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911633 2.344343 3.604157 4.792339 4.722830 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999940 6.947749 6.874804 4.781479 3.124604 33 H 6.828869 3.470862 4.994514 4.266590 2.134850 34 H 4.147477 4.777410 5.742316 0.975443 3.190610 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455449 7.230835 10.617406 6.063924 6.862338 37 H 4.426258 8.698343 11.378452 6.592606 7.268518 38 H 6.772888 10.779840 12.707261 8.000691 8.768707 39 H 7.115422 9.743064 9.808352 5.821835 7.442541 40 H 4.917055 7.367736 8.013045 3.652571 5.606119 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123934 43 H 7.343915 2.553640 4.504883 5.758809 5.451802 44 H 4.190477 2.293796 6.123858 3.357491 2.075344 45 H 3.522588 3.816733 6.768171 2.733658 2.039459 46 H 4.201004 4.644613 5.473592 2.608429 5.165201 47 H 3.440713 4.394343 6.573732 3.932241 5.958819 48 H 4.593725 3.480180 4.883792 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403514 0.000000 9 N 9.126063 11.192773 7.630126 0.000000 10 C 1.317273 1.358438 5.700457 9.874512 0.000000 11 C 2.201627 1.317294 5.650803 11.289937 2.085760 12 C 2.433804 3.601489 3.366878 10.030862 3.471661 13 C 3.305595 4.410700 2.974063 10.015596 4.294547 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736121 6.928356 3.180149 10.371203 6.777473 16 C 4.699855 6.424958 1.299645 8.886712 5.969724 17 C 6.021833 8.041728 2.302619 7.750645 7.334617 18 C 5.220222 7.349245 1.381459 6.858761 6.519138 19 C 8.197012 10.324674 6.490039 1.156965 9.031836 20 C 5.593685 7.829770 2.467053 5.385128 6.804555 21 C 6.492907 8.744577 3.729576 4.826003 7.658800 22 C 7.211401 9.455637 4.874435 3.504826 8.265083 23 C 7.140168 9.337860 5.087539 2.591576 8.097752 24 C 6.328437 8.482439 4.253387 3.507619 7.288593 25 C 5.503219 7.689422 2.874844 4.829183 6.601127 26 C 4.050941 4.386441 4.434771 11.359027 4.682193 27 C 4.430514 4.484119 5.200336 11.544817 4.808410 28 C 5.519356 5.071418 6.546354 12.862773 5.666716 29 C 6.209817 5.545573 7.213224 13.940846 6.346470 30 C 5.946010 5.462881 6.687085 13.797203 6.251079 31 C 4.933667 4.903656 5.360352 12.570280 5.468110 32 H 2.097515 2.150112 6.315022 9.560554 1.080776 33 H 3.230457 2.143937 6.154083 12.242286 3.145044 34 H 3.194361 4.962589 1.955002 8.166176 4.319767 35 H 5.088853 6.145444 3.317595 10.940947 6.150016 36 H 6.893197 8.935756 3.344482 7.700194 8.190599 37 H 6.857808 9.067945 4.065319 5.629714 8.050611 38 H 8.037340 10.262370 5.831532 3.484041 9.058611 39 H 6.591970 8.627403 4.893826 3.489340 7.429313 40 H 5.102220 7.179830 2.528543 5.643155 6.177500 41 H 4.216869 4.530037 4.953498 10.749831 4.598669 42 H 7.157487 6.272612 8.286141 14.944526 7.173645 43 H 6.738403 6.140209 7.440223 14.700193 7.020501 44 H 3.260411 3.963807 4.084836 10.963415 4.120342 45 H 2.509948 4.179080 2.754975 9.207418 3.738195 46 H 5.625043 6.938759 3.005928 9.654467 6.645537 47 H 6.629964 7.919567 3.470357 10.540745 7.734835 48 H 6.094971 6.952547 4.187802 11.337922 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975872 2.527187 1.506703 2.481805 17 C 7.230667 4.806001 4.827230 3.916559 4.667317 18 C 6.670959 4.391134 4.280517 3.673818 4.351482 19 C 10.335372 8.959411 8.936862 8.923733 9.274876 20 C 7.370403 5.364967 5.292842 4.938517 5.488143 21 C 8.349530 6.398508 6.529753 6.144858 6.774795 22 C 9.219723 7.474799 7.595523 7.342144 7.890756 23 C 9.218263 7.666784 7.632427 7.541540 7.939980 24 C 8.339331 6.828899 6.607413 6.601068 6.881232 25 C 7.372605 5.635438 5.354659 5.241004 5.571233 26 C 3.312732 2.514789 1.525449 2.537097 3.000096 27 C 3.714730 3.580271 2.535294 3.621696 3.665546 28 C 4.381194 4.715811 3.805695 4.765108 4.657542 29 C 4.703032 5.072918 4.347160 5.118547 5.098355 30 C 4.386479 4.384754 3.844005 4.416999 4.641247 31 C 3.696644 3.103812 2.557418 3.121889 3.619739 32 H 3.128812 4.457660 5.221270 6.625652 7.626159 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338353 2.647767 1.931233 2.503914 3.102233 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154717 5.766968 5.886567 4.952448 5.664187 37 H 8.592872 6.547720 6.816063 6.306849 7.048666 38 H 10.053773 8.333359 8.555001 8.272095 8.869210 39 H 8.586359 7.286691 6.950421 7.077776 7.223714 40 H 6.827651 5.151554 4.641282 4.617605 4.798643 41 H 3.987651 3.823205 2.730369 3.865652 3.818624 42 H 5.533645 6.119654 5.429922 6.168927 6.062169 43 H 5.039561 5.061269 4.689257 5.087833 5.352312 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216479 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717469 1.398620 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198007 4.267213 1.434613 2.793557 24 C 5.540448 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254688 5.767872 10.308136 6.777410 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987854 8.559758 12.934512 9.560391 30 C 5.868088 8.212972 7.964355 12.740873 9.099209 31 C 4.528524 6.854991 6.612106 11.494066 7.768917 32 H 6.749543 7.925238 7.022350 8.811690 7.094461 33 H 5.745172 7.656540 7.228627 11.258690 8.076334 34 H 2.469005 4.220075 3.205841 7.110681 3.805756 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821469 2.743583 2.723887 4.582664 2.157448 38 H 6.860638 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870406 4.631771 2.672966 3.401105 40 H 3.779347 4.020161 2.684688 4.592766 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953604 10.630649 43 H 6.506935 8.764952 8.657314 13.625828 9.867032 44 H 3.398053 5.168777 5.020372 9.876411 6.134000 45 H 2.560499 3.945758 3.543681 8.122150 4.482041 46 H 2.769921 4.798405 4.201919 8.595187 5.103465 47 H 2.685975 4.466576 4.389347 9.435865 5.581481 48 H 3.436686 5.699916 5.408048 10.257100 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082721 9.042488 7.942144 6.732829 27 C 8.717587 9.627878 9.390110 8.176968 7.091287 28 C 10.097760 11.009898 10.750474 9.516790 8.453479 29 C 10.848420 11.859592 11.726864 10.548791 9.404972 30 C 10.320817 11.430472 11.459394 10.376063 9.145185 31 C 8.966027 10.097978 10.185435 9.152721 7.891715 32 H 7.855139 8.292067 8.021436 7.269384 6.775198 33 H 9.084488 10.038641 10.092029 9.194077 8.147730 34 H 5.126717 6.014289 5.856835 4.743261 3.560533 35 H 6.797678 8.066559 8.396305 7.543772 6.170805 36 H 2.929195 4.245969 5.260072 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282450 9.078475 8.709051 7.443272 6.458491 42 H 11.925475 12.926088 12.765314 11.566990 10.444352 43 H 11.040946 12.202745 12.315650 11.279308 10.015969 44 H 7.088922 8.242567 8.555240 7.784603 6.554380 45 H 5.413250 6.510752 6.810507 6.097391 4.912141 46 H 6.457250 7.444831 7.323612 6.168221 4.937911 47 H 6.777356 7.933150 8.086294 7.122031 5.809926 48 H 7.837637 8.941631 8.944128 7.835756 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484462 7.252508 7.258337 33 H 3.142403 3.628095 4.034511 4.052576 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207987 37 H 8.336823 9.153543 10.518928 11.155238 10.503622 38 H 10.057932 10.648540 12.032142 12.851677 12.376160 39 H 8.168887 8.220461 9.508673 10.633670 10.601912 40 H 5.918575 6.161019 7.501550 8.503019 8.335574 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319333 3.650761 4.733176 5.439845 5.223311 47 H 4.010576 4.727227 5.639679 5.964332 5.413317 48 H 2.673699 3.195871 3.932203 4.244270 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949135 4.921893 0.000000 35 H 2.822889 7.125383 4.809193 3.502664 0.000000 36 H 7.853015 8.730461 8.587282 5.259496 5.208006 37 H 9.127610 8.313493 9.264123 5.654031 6.806373 38 H 11.028582 9.041813 10.877290 7.036096 8.933872 39 H 9.453514 7.321900 9.464134 5.025956 8.083244 40 H 7.140055 6.421611 7.561805 2.777148 5.630799 41 H 3.363077 5.298591 4.172497 3.177008 4.518751 42 H 3.383904 8.037440 4.816948 6.932151 6.048095 43 H 2.131886 8.047870 4.133096 6.555889 4.557090 44 H 2.787653 5.156052 2.701676 3.637426 2.575939 45 H 4.093570 4.586326 3.795192 2.552130 3.022848 46 H 4.244915 7.387755 6.231209 2.675512 3.059592 47 H 4.434743 8.578293 6.847061 3.910606 2.518632 48 H 3.076741 7.890723 5.746375 3.774051 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317738 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829794 10.121363 7.384071 5.482552 42 H 11.088493 12.237630 13.923264 11.611222 9.522293 43 H 9.710555 11.139544 13.116382 11.558363 9.249094 44 H 6.064552 7.097514 9.047534 8.299515 6.114856 45 H 4.854250 5.511572 7.327007 6.669319 4.602939 46 H 5.806716 6.889499 8.470137 6.394058 4.056504 47 H 5.354210 6.961452 8.863253 7.540247 5.150397 48 H 6.693290 8.112037 9.929968 8.103286 5.716636 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394773 6.057138 4.763914 4.402875 47 H 4.895608 6.878815 5.992313 4.923307 4.823436 48 H 3.557415 5.140408 4.555969 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985227687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 -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 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000049 -0.000000537 -0.000000481 2 9 0.000000033 0.000000071 -0.000000009 3 9 0.000000606 0.000000857 0.000000392 4 8 0.000000100 0.000000215 0.000000104 5 7 -0.000000242 -0.000000025 0.000000420 6 7 -0.000000408 0.000000243 0.000000488 7 7 -0.000000263 0.000000328 0.000000863 8 7 -0.000000004 -0.000000143 -0.000000373 9 7 -0.000000482 -0.000000315 -0.000000106 10 6 -0.000000338 0.000000274 0.000000649 11 6 -0.000000194 0.000000321 0.000000626 12 6 -0.000000122 0.000000004 0.000000197 13 6 0.000000116 0.000000070 -0.000000002 14 6 0.000000125 -0.000000109 -0.000000231 15 6 0.000000467 0.000000087 -0.000000352 16 6 0.000000105 -0.000000234 -0.000000289 17 6 -0.000000377 -0.000000535 -0.000000393 18 6 -0.000000142 -0.000000364 -0.000000468 19 6 -0.000000179 -0.000000494 0.000000084 20 6 -0.000000189 -0.000000420 -0.000000127 21 6 -0.000000422 -0.000000547 -0.000000289 22 6 -0.000000525 -0.000000533 -0.000000233 23 6 -0.000000308 -0.000000380 -0.000000117 24 6 -0.000000050 -0.000000206 -0.000000151 25 6 -0.000000109 -0.000000176 -0.000000264 26 6 0.000000199 0.000000298 0.000000120 27 6 0.000000366 0.000000502 0.000000183 28 6 0.000000507 0.000000665 0.000000192 29 6 0.000000472 0.000000607 0.000000283 30 6 0.000000386 0.000000388 0.000000111 31 6 0.000000354 0.000000223 -0.000000051 32 1 -0.000000479 0.000000315 0.000000842 33 1 -0.000000225 0.000000289 0.000000481 34 1 0.000000066 0.000000075 0.000000028 35 1 0.000000139 -0.000000141 -0.000000294 36 1 -0.000000286 -0.000000742 -0.000000582 37 1 -0.000000466 -0.000000744 -0.000000404 38 1 -0.000000562 -0.000000736 -0.000000253 39 1 -0.000000003 -0.000000049 -0.000000026 40 1 0.000000053 -0.000000040 -0.000000152 41 1 0.000000404 0.000000512 0.000000244 42 1 0.000000599 0.000000734 0.000000291 43 1 0.000000362 0.000000360 0.000000082 44 1 -0.000000200 -0.000000042 0.000000117 45 1 -0.000000257 -0.000000141 0.000000115 46 1 0.000000447 0.000000120 -0.000000344 47 1 0.000000453 -0.000000074 -0.000000571 48 1 0.000000525 0.000000171 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000362 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 0.000000038 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 43 DE= -1.09D-11 DEPred=-3.30D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00221 0.00270 0.00316 0.00359 0.00788 Eigenvalues --- 0.01000 0.01089 0.01426 0.01483 0.01657 Eigenvalues --- 0.01824 0.01931 0.02005 0.02123 0.02135 Eigenvalues --- 0.02177 0.02188 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02295 0.02298 0.02307 0.02319 0.02327 Eigenvalues --- 0.02510 0.02560 0.02623 0.03260 0.03620 Eigenvalues --- 0.04356 0.04733 0.05005 0.05132 0.05436 Eigenvalues --- 0.05557 0.05627 0.05989 0.06594 0.06850 Eigenvalues --- 0.07312 0.08295 0.08997 0.09536 0.12709 Eigenvalues --- 0.15500 0.15734 0.15845 0.15953 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16032 0.16477 0.17352 0.17575 Eigenvalues --- 0.19210 0.19340 0.21115 0.22029 0.22268 Eigenvalues --- 0.22789 0.23011 0.23326 0.23562 0.23714 Eigenvalues --- 0.24081 0.24611 0.24922 0.24993 0.25041 Eigenvalues --- 0.25186 0.25405 0.25835 0.25886 0.26850 Eigenvalues --- 0.27826 0.28989 0.29527 0.30385 0.30868 Eigenvalues --- 0.32732 0.33770 0.34112 0.34558 0.34691 Eigenvalues --- 0.34727 0.34939 0.35016 0.35081 0.35475 Eigenvalues --- 0.35533 0.35564 0.35587 0.35594 0.35658 Eigenvalues --- 0.35803 0.35944 0.36066 0.36243 0.37143 Eigenvalues --- 0.39251 0.39541 0.40369 0.42424 0.42801 Eigenvalues --- 0.43418 0.44074 0.46089 0.46113 0.46717 Eigenvalues --- 0.47098 0.47226 0.47276 0.47849 0.48070 Eigenvalues --- 0.48495 0.48940 0.50085 0.51789 0.52425 Eigenvalues --- 0.53062 0.53941 0.55417 0.57200 0.59871 Eigenvalues --- 0.65746 0.67739 1.30130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.88796608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20759079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 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-3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000024 0.000004 NO Predicted change in Energy=-7.261122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928298 6.666321 2 9 0 -2.012125 10.806865 2.820627 3 9 0 2.347931 9.408352 -0.072975 4 8 0 1.087460 8.426226 4.446921 5 7 0 1.127601 11.186082 5.097254 6 7 0 2.117635 10.906764 5.974739 7 7 0 2.737426 12.579380 4.591092 8 7 0 -0.487013 7.382611 6.488842 9 7 0 3.761066 4.252764 12.000350 10 6 0 3.055606 11.765445 5.631104 11 6 0 1.519799 12.182369 4.282821 12 6 0 -0.105038 10.428599 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346577 8.331813 4.367058 15 6 0 -1.353528 7.107227 3.441435 16 6 0 -1.470721 7.876731 5.798017 17 6 0 -2.190353 7.236024 8.031308 18 6 0 -0.870744 7.019000 7.765153 19 6 0 2.981802 4.723995 11.286728 20 6 0 0.123781 6.437849 8.684454 21 6 0 -0.112245 6.381137 10.061848 22 6 0 0.818508 5.818567 10.917107 23 6 0 2.013407 5.306761 10.403150 24 6 0 2.264221 5.366809 9.030207 25 6 0 1.324727 5.928558 8.182370 26 6 0 0.058019 9.654069 2.719147 27 6 0 1.168253 9.311372 1.951945 28 6 0 1.265861 9.754699 0.644584 29 6 0 0.293965 10.539143 0.050134 30 6 0 -0.818772 10.888934 0.804414 31 6 0 -0.913278 10.444060 2.109436 32 1 0 4.001388 11.812080 6.152063 33 1 0 0.892591 12.581571 3.498827 34 1 0 0.947412 8.008159 5.317034 35 1 0 -2.208153 8.960407 4.132007 36 1 0 -2.740274 7.011999 8.932410 37 1 0 -1.024497 6.795785 10.475522 38 1 0 0.629851 5.780427 11.983606 39 1 0 3.192041 4.971323 8.633545 40 1 0 1.514432 5.970883 7.117124 41 1 0 1.950693 8.702584 2.383679 42 1 0 0.410669 10.865263 -0.976103 43 1 0 -1.614029 11.500573 0.395475 44 1 0 -0.926990 11.085914 4.822156 45 1 0 -0.255370 10.104996 6.135540 46 1 0 -0.463335 6.500797 3.615258 47 1 0 -2.237211 6.493049 3.627218 48 1 0 -1.365143 7.414041 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898980 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467658 3.896756 5.601857 2.835728 0.000000 6 N 5.938906 5.197433 6.234832 3.090074 1.352097 7 N 7.652149 5.369785 5.653375 4.471226 2.188382 8 N 2.551974 5.244738 7.429534 2.781643 4.360033 9 N 9.344392 12.670962 13.203871 9.034393 10.132067 10 C 7.221298 5.873631 6.212343 4.052934 2.082753 11 C 6.630924 4.062574 5.230099 3.784502 1.345253 12 C 4.112732 3.000597 5.820745 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701189 3.808736 5.598843 2.951132 5.053197 16 C 1.736481 4.212321 7.169136 2.944774 4.265460 17 C 1.719293 6.319324 9.539100 5.000846 5.934682 18 C 2.540949 6.332377 8.803699 4.101891 5.336257 19 C 8.190420 11.559215 12.303976 8.004874 9.138174 20 C 3.986013 7.618061 9.511219 4.779017 6.035012 21 C 4.702220 8.696659 10.859610 6.095004 7.019395 22 C 6.074580 9.922126 11.662229 6.981084 7.923159 23 C 6.760693 10.195622 11.255405 6.787128 7.968915 24 C 6.291609 9.297323 9.960371 5.634830 7.115052 25 C 4.977279 7.980021 9.017019 4.499802 6.099046 26 C 5.267770 2.371652 3.619395 2.356385 3.024312 27 C 6.426001 3.620209 2.345494 2.648569 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679128 29 C 7.827366 3.614604 2.347897 4.942245 5.156249 30 C 6.911640 2.344343 3.604156 4.792339 4.722832 31 C 5.598154 1.358265 4.058460 3.679462 3.693621 32 H 7.999950 6.947752 6.874803 4.781474 3.124604 33 H 6.828886 3.470865 4.994507 4.266585 2.134850 34 H 4.147479 4.777411 5.742315 0.975443 3.190606 35 H 2.841472 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230843 10.617405 6.063926 6.862350 37 H 4.426257 8.698367 11.378470 6.592627 7.268563 38 H 6.772887 10.779856 12.707273 8.000705 8.768734 39 H 7.115425 9.743044 9.808324 5.821807 7.442479 40 H 4.917059 7.367713 8.013016 3.652533 5.606052 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859229 4.504276 2.586739 5.984659 6.123936 43 H 7.343922 2.553640 4.504882 5.758808 5.451805 44 H 4.190495 2.293797 6.123857 3.357491 2.075344 45 H 3.522602 3.816733 6.768171 2.733659 2.039459 46 H 4.200996 4.644611 5.473586 2.608429 5.165200 47 H 3.440699 4.394344 6.573731 3.932241 5.958819 48 H 4.593717 3.480177 4.883793 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412273 6.403505 0.000000 9 N 9.126038 11.192743 7.630127 0.000000 10 C 1.317273 1.358438 5.700447 9.874480 0.000000 11 C 2.201627 1.317294 5.650796 11.289914 2.085760 12 C 2.433804 3.601489 3.366874 10.030852 3.471661 13 C 3.305595 4.410697 2.974061 10.015591 4.294546 14 C 4.606059 5.896703 2.478266 10.049567 5.724234 15 C 5.736121 6.928353 3.180154 10.371213 6.777470 16 C 4.699854 6.424957 1.299644 8.886713 5.969723 17 C 6.021841 8.041738 2.302619 7.750647 7.334625 18 C 5.220220 7.349243 1.381460 6.858762 6.519136 19 C 8.196990 10.324647 6.490040 1.156965 9.031807 20 C 5.593676 7.829761 2.467054 5.385129 6.804544 21 C 6.492928 8.744599 3.729580 4.826003 7.658821 22 C 7.211413 9.455650 4.874438 3.504826 8.265095 23 C 7.140149 9.337838 5.087540 2.591576 8.097728 24 C 6.328386 8.482384 4.253385 3.507619 7.288535 25 C 5.503169 7.689371 2.874840 4.829183 6.601072 26 C 4.050943 4.386439 4.434770 11.359022 4.682193 27 C 4.430517 4.484114 5.200334 11.544811 4.808408 28 C 5.519359 5.071414 6.546352 12.862767 5.666715 29 C 6.209820 5.545572 7.213223 13.940840 6.346472 30 C 5.946013 5.462882 6.687084 13.797198 6.251081 31 C 4.933670 4.903656 5.360352 12.570275 5.468111 32 H 2.097514 2.150111 6.315011 9.560517 1.080776 33 H 3.230457 2.143937 6.154078 12.242266 3.145044 34 H 3.194356 4.962580 1.954999 8.166172 4.319759 35 H 5.088851 6.145443 3.317595 10.940946 6.150015 36 H 6.893206 8.935770 3.344482 7.700199 8.190611 37 H 6.857856 9.067996 4.065325 5.629714 8.050662 38 H 8.037370 10.262402 5.831535 3.484042 9.058643 39 H 6.591893 8.627319 4.893823 3.489340 7.429224 40 H 5.102138 7.179748 2.528537 5.643155 6.177412 41 H 4.216871 4.530030 4.953495 10.749824 4.598665 42 H 7.157490 6.272612 8.286140 14.944519 7.173647 43 H 6.738406 6.140211 7.440222 14.700188 7.020503 44 H 3.260411 3.963808 4.084834 10.963406 4.120343 45 H 2.509948 4.179081 2.754970 9.207409 3.738196 46 H 5.625042 6.938753 3.005935 9.654480 6.645532 47 H 6.629964 7.919563 3.470361 10.540757 7.734832 48 H 6.094974 6.952545 4.187806 11.337932 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481804 17 C 7.230678 4.806011 4.827233 3.916559 4.667312 18 C 6.670960 4.391136 4.280518 3.673818 4.351483 19 C 10.335351 8.959402 8.936858 8.923734 9.274885 20 C 7.370396 5.364965 5.292841 4.938517 5.488147 21 C 8.349551 6.398527 6.529765 6.144862 6.774795 22 C 9.219736 7.474811 7.595531 7.342148 7.890758 23 C 9.218246 7.666777 7.632424 7.541541 7.939988 24 C 8.339286 6.828872 6.607398 6.601066 6.881245 25 C 7.372562 5.635410 5.354642 5.241002 5.571245 26 C 3.312730 2.514789 1.525449 2.537097 3.000094 27 C 3.714726 3.580271 2.535294 3.621696 3.665544 28 C 4.381191 4.715812 3.805695 4.765108 4.657540 29 C 4.703031 5.072919 4.347160 5.118547 5.098353 30 C 4.386480 4.384755 3.844005 4.417000 4.641245 31 C 3.696645 3.103813 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221268 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881408 5.917498 34 H 4.338346 2.647765 1.931232 2.503915 3.102237 35 H 4.929646 2.743646 2.164489 1.092104 2.154425 36 H 8.154730 5.766980 5.886571 4.952448 5.664181 37 H 8.592920 6.547757 6.816086 6.306857 7.048663 38 H 10.053802 8.333382 8.555015 8.272100 8.869210 39 H 8.586289 7.286649 6.950395 7.077772 7.223731 40 H 6.827580 5.151506 4.641250 4.617599 4.798662 41 H 3.987646 3.823205 2.730369 3.865651 3.818624 42 H 5.533645 6.119655 5.429922 6.168927 6.062167 43 H 5.039563 5.061269 4.689257 5.087834 5.352310 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054644 4.216479 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418297 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308131 6.777409 27 C 4.880026 7.248859 6.573117 10.557990 7.394237 28 C 6.129724 8.535386 7.921592 11.895699 8.771850 29 C 6.575767 8.987857 8.559759 12.934506 9.560390 30 C 5.868090 8.212977 7.964357 12.740869 9.099209 31 C 4.528526 6.854997 6.612108 11.494062 7.768917 32 H 6.749540 7.925245 7.022346 8.811656 7.094449 33 H 5.745175 7.656552 7.228629 11.258672 8.076330 34 H 2.469005 4.220077 3.205841 7.110677 3.805754 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821474 2.743577 2.723888 4.582663 2.157449 38 H 6.860641 5.068824 4.645556 2.670836 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805949 6.940202 42 H 7.639350 10.053365 9.635628 13.953599 10.630647 43 H 6.506937 8.764957 8.657317 13.625824 9.867033 44 H 3.398058 5.168790 5.020377 9.876403 6.134001 45 H 2.560501 3.945769 3.543684 8.122142 4.482040 46 H 2.769921 4.798401 4.201922 8.595199 5.103471 47 H 2.685974 4.466567 4.389347 9.435875 5.581484 48 H 3.436686 5.699912 5.408050 10.257109 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040915 9.082729 9.042485 7.942128 6.732814 27 C 8.717596 9.627884 9.390105 8.176951 7.091270 28 C 10.097769 11.009904 10.750469 9.516773 8.453463 29 C 10.848430 11.859599 11.726860 10.548775 9.404957 30 C 10.320828 11.430480 11.459391 10.376049 9.145171 31 C 8.966038 10.097987 10.185432 9.152707 7.891701 32 H 7.855160 8.292079 8.021408 7.269318 6.775137 33 H 9.084509 10.038654 10.092015 9.194037 8.147692 34 H 5.126727 6.014296 5.856832 4.743245 3.560514 35 H 6.797681 8.066562 8.396305 7.543768 6.170801 36 H 2.929189 4.245966 5.260076 5.268888 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282458 9.078480 8.709045 7.443254 6.458473 42 H 11.925485 12.926095 12.765309 11.566975 10.444338 43 H 11.040958 12.202753 12.315648 11.279295 10.015956 44 H 7.088942 8.242580 8.555234 7.784579 6.554356 45 H 5.413271 6.510766 6.810500 6.097364 4.912112 46 H 6.457252 7.444835 7.323623 6.168238 4.937928 47 H 6.777349 7.933148 8.086303 7.122050 5.809945 48 H 7.837638 8.941634 8.944137 7.835768 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649884 6.484462 7.252509 7.258339 33 H 3.142400 3.628090 4.034505 4.052573 3.612982 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308598 8.324098 9.605185 10.027073 9.207992 37 H 8.336845 9.153563 10.518947 11.155259 10.503644 38 H 10.057946 10.648553 12.032155 12.851691 12.376174 39 H 8.168862 8.220433 9.508646 10.633645 10.601888 40 H 5.918546 6.160989 7.501521 8.502993 8.335549 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024024 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319329 3.650756 4.733170 5.439839 5.223306 47 H 4.010575 4.727226 5.639678 5.964332 5.413317 48 H 2.673699 3.195873 3.932203 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949127 4.921887 0.000000 35 H 2.822892 7.125382 4.809195 3.502664 0.000000 36 H 7.853020 8.730471 8.587297 5.259497 5.208005 37 H 9.127632 8.313546 9.264168 5.654050 6.806380 38 H 11.028597 9.041847 10.877318 7.036108 8.933876 39 H 9.453491 7.321800 9.464072 5.025931 8.083237 40 H 7.140030 6.421516 7.561742 2.777108 5.630791 41 H 3.363077 5.298588 4.172491 3.177007 4.518752 42 H 3.383904 8.037442 4.816945 6.932150 6.048098 43 H 2.131886 8.047873 4.133098 6.555889 4.557093 44 H 2.787654 5.156052 2.701678 3.637425 2.575940 45 H 4.093570 4.586327 3.795193 2.552129 3.022845 46 H 4.244912 7.387750 6.231204 2.675517 3.059591 47 H 4.434743 8.578289 6.847060 3.910608 2.518632 48 H 3.076739 7.890722 5.746373 3.774057 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317722 0.000000 38 H 4.710022 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741488 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829812 10.121375 7.384042 5.482519 42 H 11.088495 12.237650 13.923278 11.611197 9.522267 43 H 9.710561 11.139566 13.116396 11.558340 9.249071 44 H 6.064567 7.097553 9.047558 8.299477 6.114814 45 H 4.854263 5.511613 7.327031 6.669278 4.602890 46 H 5.806711 6.889496 8.470138 6.394080 4.056530 47 H 5.354199 6.961437 8.863244 7.540274 5.150429 48 H 6.693284 8.112035 9.929969 8.103301 5.716652 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491731 6.394767 6.057133 4.763914 4.402877 47 H 4.895607 6.878814 5.992313 4.923308 4.823436 48 H 3.557418 5.140406 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987758420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000011 -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 3.55D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000011 -0.000000507 -0.000000574 2 9 0.000000191 -0.000000008 -0.000000050 3 9 0.000000557 0.000000887 0.000000421 4 8 0.000000002 0.000000232 0.000000085 5 7 -0.000000156 0.000000065 0.000000376 6 7 -0.000000294 0.000000024 0.000000413 7 7 -0.000000530 0.000000339 0.000000726 8 7 0.000000221 -0.000000419 0.000000152 9 7 -0.000000345 -0.000000410 0.000000024 10 6 -0.000000399 0.000000296 0.000000880 11 6 -0.000000071 0.000000487 0.000000476 12 6 -0.000000321 -0.000000006 0.000000241 13 6 0.000000393 0.000000137 -0.000000048 14 6 0.000000130 -0.000000165 -0.000000269 15 6 0.000000531 0.000000040 -0.000000414 16 6 -0.000000383 0.000000010 -0.000000516 17 6 0.000000026 -0.000000590 -0.000000513 18 6 -0.000000189 -0.000000437 -0.000000194 19 6 -0.000000307 -0.000000414 -0.000000024 20 6 -0.000000180 -0.000000382 -0.000000355 21 6 -0.000000370 -0.000000477 -0.000000512 22 6 -0.000000386 -0.000000565 -0.000000163 23 6 -0.000000407 -0.000000312 -0.000000281 24 6 -0.000000154 -0.000000209 -0.000000195 25 6 -0.000000261 -0.000000208 -0.000000022 26 6 0.000000252 0.000000271 0.000000061 27 6 0.000000330 0.000000536 0.000000199 28 6 0.000000710 0.000000534 0.000000233 29 6 0.000000498 0.000000631 0.000000208 30 6 0.000000304 0.000000445 0.000000049 31 6 0.000000085 0.000000226 0.000000281 32 1 -0.000000435 0.000000323 0.000000871 33 1 -0.000000182 0.000000197 0.000000564 34 1 0.000000041 0.000000090 0.000000041 35 1 0.000000136 -0.000000106 -0.000000329 36 1 -0.000000265 -0.000000742 -0.000000588 37 1 -0.000000484 -0.000000664 -0.000000381 38 1 -0.000000528 -0.000000694 -0.000000254 39 1 -0.000000068 -0.000000088 0.000000009 40 1 0.000000029 -0.000000087 -0.000000139 41 1 0.000000371 0.000000537 0.000000210 42 1 0.000000605 0.000000750 0.000000234 43 1 0.000000343 0.000000372 0.000000060 44 1 -0.000000198 -0.000000055 0.000000089 45 1 -0.000000239 -0.000000134 0.000000135 46 1 0.000000439 0.000000120 -0.000000342 47 1 0.000000425 -0.000000072 -0.000000559 48 1 0.000000524 0.000000200 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000370 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 0.000000079 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 44 DE= -4.96D-11 DEPred=-7.26D-12 R= 6.83D+00 Trust test= 6.83D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00217 0.00294 0.00327 0.00462 0.00786 Eigenvalues --- 0.01004 0.01086 0.01429 0.01459 0.01654 Eigenvalues --- 0.01824 0.01931 0.02006 0.02123 0.02135 Eigenvalues --- 0.02177 0.02189 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02309 0.02324 0.02327 Eigenvalues --- 0.02510 0.02560 0.02623 0.03259 0.03621 Eigenvalues --- 0.04335 0.04732 0.04985 0.05131 0.05434 Eigenvalues --- 0.05548 0.05626 0.05993 0.06582 0.06816 Eigenvalues --- 0.07313 0.08296 0.08992 0.09520 0.12687 Eigenvalues --- 0.15455 0.15714 0.15846 0.15936 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16031 0.16465 0.17293 0.17584 Eigenvalues --- 0.19182 0.19306 0.21123 0.22028 0.22219 Eigenvalues --- 0.22735 0.23015 0.23330 0.23554 0.23697 Eigenvalues --- 0.24064 0.24609 0.24898 0.24993 0.25038 Eigenvalues --- 0.25173 0.25392 0.25750 0.25854 0.26740 Eigenvalues --- 0.27756 0.28966 0.29527 0.30361 0.30882 Eigenvalues --- 0.32715 0.33700 0.34096 0.34557 0.34663 Eigenvalues --- 0.34727 0.34926 0.34989 0.35077 0.35475 Eigenvalues --- 0.35533 0.35562 0.35578 0.35590 0.35657 Eigenvalues --- 0.35801 0.35942 0.36063 0.36229 0.37092 Eigenvalues --- 0.39232 0.39527 0.40308 0.42411 0.42808 Eigenvalues --- 0.43405 0.44016 0.45936 0.46097 0.46714 Eigenvalues --- 0.47095 0.47234 0.47264 0.47776 0.48056 Eigenvalues --- 0.48488 0.48882 0.50071 0.51794 0.52415 Eigenvalues --- 0.53061 0.53942 0.55390 0.57223 0.59839 Eigenvalues --- 0.65763 0.67669 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.28508234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17429211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 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 0.000048 0.000004 NO Predicted change in Energy=-4.709821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973625 7.928314 6.666322 2 9 0 -2.012130 10.806847 2.820624 3 9 0 2.347945 9.408378 -0.072969 4 8 0 1.087469 8.426234 4.446924 5 7 0 1.127584 11.186093 5.097254 6 7 0 2.117620 10.906786 5.974741 7 7 0 2.737389 12.579419 4.591104 8 7 0 -0.487007 7.382599 6.488838 9 7 0 3.761048 4.252724 12.000347 10 6 0 3.055578 11.765484 5.631114 11 6 0 1.519770 12.182390 4.282828 12 6 0 -0.105047 10.428597 5.106127 13 6 0 -0.056467 9.192654 4.168623 14 6 0 -1.346566 8.331801 4.367053 15 6 0 -1.353500 7.107212 3.441433 16 6 0 -1.470713 7.876726 5.798013 17 6 0 -2.190341 7.236042 8.031312 18 6 0 -0.870736 7.019002 7.765152 19 6 0 2.981789 4.723963 11.286724 20 6 0 0.123784 6.437845 8.684453 21 6 0 -0.112207 6.381210 10.061855 22 6 0 0.818541 5.818631 10.917115 23 6 0 2.013400 5.306739 10.403147 24 6 0 2.264178 5.366710 9.030194 25 6 0 1.324690 5.928470 8.182358 26 6 0 0.058024 9.654070 2.719147 27 6 0 1.168263 9.311384 1.951947 28 6 0 1.265870 9.754714 0.644587 29 6 0 0.293968 10.539150 0.050135 30 6 0 -0.818774 10.888929 0.804413 31 6 0 -0.913280 10.444053 2.109435 32 1 0 4.001358 11.812131 6.152076 33 1 0 0.892558 12.581585 3.498833 34 1 0 0.947420 8.008162 5.317034 35 1 0 -2.208146 8.960386 4.131993 36 1 0 -2.740260 7.012025 8.932418 37 1 0 -1.024425 6.795928 10.475534 38 1 0 0.629914 5.780551 11.983621 39 1 0 3.191966 4.971157 8.633525 40 1 0 1.514366 5.970737 7.117104 41 1 0 1.950708 8.702603 2.383682 42 1 0 0.410672 10.865272 -0.976101 43 1 0 -1.614036 11.500561 0.395472 44 1 0 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6.319309 9.539102 5.000843 5.934663 18 C 2.540948 6.332370 8.803702 4.101890 5.336254 19 C 8.190417 11.559220 12.303989 8.004882 9.138203 20 C 3.986012 7.618057 9.511225 4.779019 6.035020 21 C 4.702221 8.696631 10.859593 6.094981 7.019348 22 C 6.074580 9.922105 11.662217 6.981066 7.923127 23 C 6.760690 10.195624 11.255416 6.787134 7.968939 24 C 6.291604 9.297347 9.960406 5.634864 7.115131 25 C 4.977273 7.980045 9.017053 4.499841 6.099125 26 C 5.267762 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648572 3.661850 28 C 7.587512 4.072764 1.343772 4.031681 4.679125 29 C 7.827359 3.614604 2.347897 4.942247 5.156245 30 C 6.911628 2.344343 3.604156 4.792340 4.722828 31 C 5.598141 1.358265 4.058460 3.679462 3.693618 32 H 7.999929 6.947749 6.874808 4.781484 3.124603 33 H 6.828857 3.470861 4.994513 4.266592 2.134850 34 H 4.147475 4.777409 5.742318 0.975443 3.190613 35 H 2.841471 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230828 10.617407 6.063922 6.862328 37 H 4.426259 8.698315 11.378431 6.592582 7.268466 38 H 6.772890 10.779822 12.707247 8.000674 8.768672 39 H 7.115418 9.743086 9.808381 5.821863 7.442602 40 H 4.917049 7.367759 8.013076 3.652611 5.606187 41 H 6.571878 4.508087 2.586707 2.253559 3.769447 42 H 8.859222 4.504276 2.586739 5.984661 6.123931 43 H 7.343909 2.553641 4.504882 5.758809 5.451800 44 H 4.190464 2.293794 6.123857 3.357491 2.075344 45 H 3.522576 3.816732 6.768170 2.733657 2.039459 46 H 4.201009 4.644616 5.473599 2.608429 5.165201 47 H 3.440726 4.394343 6.573733 3.932240 5.958819 48 H 4.593732 3.480184 4.883790 3.354571 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412286 6.403519 0.000000 9 N 9.126080 11.192792 7.630126 0.000000 10 C 1.317273 1.358438 5.700463 9.874532 0.000000 11 C 2.201627 1.317294 5.650808 11.289953 2.085760 12 C 2.433803 3.601489 3.366880 10.030870 3.471661 13 C 3.305595 4.410703 2.974064 10.015599 4.294550 14 C 4.606061 5.896707 2.478265 10.049566 5.724239 15 C 5.736121 6.928360 3.180145 10.371196 6.777475 16 C 4.699854 6.424957 1.299645 8.886712 5.969725 17 C 6.021825 8.041718 2.302619 7.750643 7.334608 18 C 5.220221 7.349243 1.381459 6.858761 6.519137 19 C 8.197028 10.324691 6.490039 1.156965 9.031855 20 C 5.593688 7.829774 2.467053 5.385128 6.804560 21 C 6.492878 8.744547 3.729572 4.826004 7.658768 22 C 7.211379 9.455614 4.874432 3.504826 8.265059 23 C 7.140181 9.337874 5.087539 2.591577 8.097767 24 C 6.328485 8.482489 4.253390 3.507619 7.288647 25 C 5.503267 7.689470 2.874848 4.829183 6.601179 26 C 4.050941 4.386444 4.434772 11.359032 4.682195 27 C 4.430514 4.484123 5.200337 11.544823 4.808413 28 C 5.519355 5.071422 6.546355 12.862779 5.666718 29 C 6.209815 5.545575 7.213225 13.940852 6.346472 30 C 5.946008 5.462883 6.687085 13.797207 6.251079 31 C 4.933666 4.903657 5.360352 12.570284 5.468111 32 H 2.097515 2.150112 6.315028 9.560578 1.080776 33 H 3.230456 2.143937 6.154086 12.242300 3.145044 34 H 3.194365 4.962596 1.955002 8.166179 4.319774 35 H 5.088854 6.145445 3.317596 10.940948 6.150018 36 H 6.893186 8.935744 3.344482 7.700191 8.190587 37 H 6.857750 9.067884 4.065311 5.629716 8.050548 38 H 8.037300 10.262327 5.831527 3.484041 9.058566 39 H 6.592044 8.627483 4.893831 3.489340 7.429398 40 H 5.102303 7.179912 2.528551 5.643156 6.177589 41 H 4.216869 4.530043 4.953500 10.749837 4.598673 42 H 7.157485 6.272614 8.286142 14.944531 7.173646 43 H 6.738402 6.140209 7.440222 14.700197 7.020500 44 H 3.260411 3.963805 4.084838 10.963423 4.120341 45 H 2.509947 4.179079 2.754978 9.207426 3.738194 46 H 5.625043 6.938765 3.005922 9.654457 6.645541 47 H 6.629965 7.919569 3.470354 10.540738 7.734837 48 H 6.094969 6.952548 4.187797 11.337913 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975869 2.527187 1.506703 2.481805 17 C 7.230658 4.805992 4.827227 3.916560 4.667321 18 C 6.670958 4.391130 4.280516 3.673817 4.351481 19 C 10.335386 8.959419 8.936866 8.923733 9.274869 20 C 7.370405 5.364967 5.292842 4.938516 5.488139 21 C 8.349502 6.398486 6.529740 6.144853 6.774796 22 C 9.219703 7.474782 7.595513 7.342140 7.890755 23 C 9.218274 7.666790 7.632429 7.541539 7.939973 24 C 8.339372 6.828926 6.607429 6.601070 6.881220 25 C 7.372646 5.635467 5.354677 5.241008 5.571220 26 C 3.312734 2.514788 1.525448 2.537097 3.000097 27 C 3.714733 3.580271 2.535294 3.621697 3.665547 28 C 4.381195 4.715811 3.805695 4.765108 4.657544 29 C 4.703032 5.072917 4.347159 5.118546 5.098357 30 C 4.386479 4.384753 3.844005 4.416998 4.641249 31 C 3.696645 3.103811 2.557417 3.121888 3.619741 32 H 3.128811 4.457660 5.221272 6.625655 7.626162 33 H 1.080463 2.866002 3.582473 4.881408 5.917502 34 H 4.338358 2.647768 1.931233 2.503913 3.102228 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154705 5.766958 5.886563 4.952449 5.664192 37 H 8.592818 6.547677 6.816037 6.306840 7.048671 38 H 10.053736 8.333331 8.554984 8.272089 8.869212 39 H 8.586425 7.286733 6.950447 7.077781 7.223698 40 H 6.827722 5.151606 4.641315 4.617612 4.798623 41 H 3.987654 3.823204 2.730369 3.865652 3.818625 42 H 5.533645 6.119653 5.429922 6.168927 6.062172 43 H 5.039560 5.061268 4.689256 5.087832 5.352315 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054654 4.216480 2.778105 2.167474 1.091061 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718310 3.028611 2.501397 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308140 6.777411 27 C 4.880028 7.248859 6.573119 10.558001 7.394241 28 C 6.129725 8.535386 7.921594 11.895710 8.771854 29 C 6.575766 8.987852 8.559758 12.934516 9.560392 30 C 5.868087 8.212968 7.964353 12.740877 9.099208 31 C 4.528522 6.854987 6.612104 11.494070 7.768916 32 H 6.749544 7.925229 7.022350 8.811712 7.094467 33 H 5.745170 7.656530 7.228624 11.258702 8.076336 34 H 2.469005 4.220073 3.205840 7.110684 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596956 2.931538 37 H 4.821462 2.743590 2.723886 4.582665 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779351 4.020153 2.684686 4.592767 2.146740 41 H 4.903657 7.155055 6.305178 9.805961 6.940208 42 H 7.639348 10.053361 9.635627 13.953609 10.630650 43 H 6.506933 8.764947 8.657312 13.625831 9.867032 44 H 3.398050 5.168767 5.020368 9.876418 6.134000 45 H 2.560497 3.945748 3.543677 8.122157 4.482042 46 H 2.769921 4.798408 4.201916 8.595176 5.103458 47 H 2.685978 4.466585 4.389349 9.435858 5.581479 48 H 3.436686 5.699920 5.408047 10.257092 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040892 9.082712 9.042491 7.942159 6.732846 27 C 8.717576 9.627869 9.390114 8.176985 7.091305 28 C 10.097750 11.009890 10.750478 9.516806 8.453496 29 C 10.848408 11.859583 11.726867 10.548806 9.404988 30 C 10.320804 11.430462 11.459396 10.376077 9.145199 31 C 8.966013 10.097968 10.185436 9.152735 7.891729 32 H 7.855106 8.292042 8.021454 7.269444 6.775254 33 H 9.084462 10.038622 10.092038 9.194113 8.147766 34 H 5.126705 6.014279 5.856838 4.743277 3.560552 35 H 6.797674 8.066556 8.396306 7.543777 6.170810 36 H 2.929201 4.245972 5.260069 5.268873 4.273230 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078467 8.709055 7.443290 6.458510 42 H 11.925464 12.926079 12.765317 11.567006 10.444368 43 H 11.040933 12.202734 12.315652 11.279322 10.015982 44 H 7.088900 8.242551 8.555245 7.784628 6.554405 45 H 5.413226 6.510735 6.810512 6.097418 4.912171 46 H 6.457250 7.444828 7.323602 6.168204 4.937894 47 H 6.777365 7.933156 8.086288 7.122013 5.809908 48 H 7.837636 8.941628 8.944121 7.835744 6.553167 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484465 7.252510 7.258338 33 H 3.142403 3.628096 4.034510 4.052575 3.612981 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089306 36 H 7.308593 8.324097 9.605184 10.027068 9.207984 37 H 8.336799 9.153521 10.518906 11.155214 10.503596 38 H 10.057916 10.648525 12.032127 12.851661 12.376143 39 H 8.168913 8.220489 9.508701 10.633697 10.601937 40 H 5.918606 6.161052 7.501580 8.503047 8.335600 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319337 3.650767 4.733182 5.439852 5.223317 47 H 4.010576 4.727228 5.639680 5.964333 5.413316 48 H 2.673698 3.195869 3.932202 4.244272 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949143 4.921896 0.000000 35 H 2.822886 7.125386 4.809192 3.502663 0.000000 36 H 7.853010 8.730448 8.587270 5.259493 5.208007 37 H 9.127584 8.313428 9.264071 5.654008 6.806364 38 H 11.028565 9.041765 10.877255 7.036081 8.933867 39 H 9.453538 7.321997 9.464193 5.025982 8.083251 40 H 7.140082 6.421705 7.561868 2.777189 5.630807 41 H 3.363077 5.298597 4.172499 3.177009 4.518750 42 H 3.383904 8.037442 4.816947 6.932152 6.048092 43 H 2.131886 8.047870 4.133095 6.555889 4.557087 44 H 2.787652 5.156051 2.701675 3.637427 2.575940 45 H 4.093570 4.586325 3.795191 2.552131 3.022851 46 H 4.244920 7.387759 6.231213 2.675507 3.059592 47 H 4.434743 8.578296 6.847061 3.910603 2.518630 48 H 3.076743 7.890723 5.746375 3.774045 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317756 0.000000 38 H 4.710035 2.458079 0.000000 39 H 6.280588 4.949823 4.294459 0.000000 40 H 4.741465 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829773 10.121349 7.384101 5.482588 42 H 11.088491 12.237606 13.923248 11.611249 9.522320 43 H 9.710550 11.139518 13.116364 11.558386 9.249118 44 H 6.064541 7.097471 9.047506 8.299555 6.114902 45 H 4.854239 5.511525 7.326977 6.669361 4.602992 46 H 5.806719 6.889502 8.470137 6.394036 4.056477 47 H 5.354221 6.961471 8.863265 7.540221 5.150365 48 H 6.693296 8.112038 9.929968 8.103271 5.716619 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491740 6.394780 6.057144 4.763915 4.402875 47 H 4.895609 6.878815 5.992313 4.923307 4.823437 48 H 3.557411 5.140410 4.555973 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983400912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000027 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000192 -0.000000486 -0.000000409 2 9 0.000000027 0.000000096 -0.000000085 3 9 0.000000720 0.000000808 0.000000313 4 8 0.000000316 0.000000184 0.000000061 5 7 -0.000000308 0.000000178 0.000000439 6 7 -0.000000365 0.000000254 0.000000650 7 7 -0.000000120 0.000000370 0.000000854 8 7 -0.000000153 -0.000000031 -0.000000609 9 7 -0.000000503 -0.000000319 -0.000000122 10 6 -0.000000338 0.000000268 0.000000534 11 6 -0.000000410 0.000000064 0.000000635 12 6 -0.000000011 0.000000028 0.000000068 13 6 -0.000000195 0.000000045 0.000000108 14 6 0.000000193 0.000000059 -0.000000238 15 6 0.000000288 0.000000044 -0.000000360 16 6 0.000000319 -0.000000444 -0.000000152 17 6 -0.000000405 -0.000000546 -0.000000492 18 6 -0.000000127 -0.000000363 -0.000000364 19 6 -0.000000207 -0.000000440 0.000000042 20 6 -0.000000222 -0.000000393 -0.000000183 21 6 -0.000000395 -0.000000634 -0.000000149 22 6 -0.000000641 -0.000000502 -0.000000256 23 6 -0.000000266 -0.000000418 -0.000000083 24 6 -0.000000068 -0.000000184 -0.000000169 25 6 0.000000039 -0.000000171 -0.000000309 26 6 0.000000261 0.000000274 0.000000117 27 6 0.000000417 0.000000443 0.000000209 28 6 0.000000321 0.000000754 0.000000300 29 6 0.000000498 0.000000587 0.000000235 30 6 0.000000406 0.000000375 0.000000170 31 6 0.000000328 0.000000274 -0.000000141 32 1 -0.000000460 0.000000308 0.000000852 33 1 -0.000000176 0.000000366 0.000000518 34 1 0.000000102 0.000000071 0.000000008 35 1 0.000000130 -0.000000156 -0.000000236 36 1 -0.000000317 -0.000000711 -0.000000590 37 1 -0.000000454 -0.000000801 -0.000000365 38 1 -0.000000598 -0.000000752 -0.000000258 39 1 0.000000042 -0.000000016 -0.000000050 40 1 0.000000110 -0.000000028 -0.000000117 41 1 0.000000405 0.000000505 0.000000263 42 1 0.000000592 0.000000732 0.000000312 43 1 0.000000350 0.000000363 0.000000101 44 1 -0.000000192 -0.000000086 0.000000180 45 1 -0.000000282 -0.000000152 0.000000068 46 1 0.000000503 0.000000116 -0.000000325 47 1 0.000000511 -0.000000061 -0.000000587 48 1 0.000000529 0.000000130 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000089 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 45 DE= 6.50D-11 DEPred=-4.71D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00264 0.00320 0.00356 0.00788 Eigenvalues --- 0.01000 0.01089 0.01419 0.01507 0.01659 Eigenvalues --- 0.01825 0.01931 0.02006 0.02123 0.02136 Eigenvalues --- 0.02177 0.02188 0.02219 0.02226 0.02230 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02275 Eigenvalues --- 0.02295 0.02298 0.02315 0.02319 0.02327 Eigenvalues --- 0.02510 0.02559 0.02624 0.03260 0.03635 Eigenvalues --- 0.04375 0.04733 0.05120 0.05154 0.05445 Eigenvalues --- 0.05590 0.05640 0.05987 0.06628 0.06883 Eigenvalues --- 0.07349 0.08298 0.09002 0.09551 0.12721 Eigenvalues --- 0.15568 0.15757 0.15852 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16032 0.16516 0.17520 0.17572 Eigenvalues --- 0.19232 0.19419 0.21125 0.22031 0.22294 Eigenvalues --- 0.22914 0.23016 0.23348 0.23565 0.23765 Eigenvalues --- 0.24098 0.24615 0.24948 0.24995 0.25046 Eigenvalues --- 0.25217 0.25424 0.25847 0.26156 0.26904 Eigenvalues --- 0.27996 0.29083 0.29532 0.30417 0.30890 Eigenvalues --- 0.32755 0.33807 0.34217 0.34568 0.34727 Eigenvalues --- 0.34739 0.34966 0.35074 0.35104 0.35477 Eigenvalues --- 0.35533 0.35564 0.35589 0.35609 0.35661 Eigenvalues --- 0.35820 0.35959 0.36071 0.36278 0.37231 Eigenvalues --- 0.39248 0.39604 0.40441 0.42453 0.42803 Eigenvalues --- 0.43423 0.44122 0.46096 0.46257 0.46709 Eigenvalues --- 0.47111 0.47251 0.47308 0.47927 0.48111 Eigenvalues --- 0.48516 0.48998 0.50205 0.51791 0.52429 Eigenvalues --- 0.53064 0.53944 0.55542 0.57622 0.59942 Eigenvalues --- 0.65959 0.68097 1.30224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.90895213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45333 0.54667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 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0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000026 0.000004 NO Predicted change in Energy=-5.520860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928307 6.666322 2 9 0 -2.012127 10.806856 2.820626 3 9 0 2.347938 9.408363 -0.072972 4 8 0 1.087464 8.426230 4.446923 5 7 0 1.127593 11.186088 5.097253 6 7 0 2.117628 10.906776 5.974739 7 7 0 2.737408 12.579400 4.591096 8 7 0 -0.487010 7.382606 6.488841 9 7 0 3.761057 4.252742 12.000348 10 6 0 3.055593 11.765465 5.631107 11 6 0 1.519785 12.182380 4.282823 12 6 0 -0.105042 10.428598 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346572 8.331807 4.367056 15 6 0 -1.353514 7.107220 3.441435 16 6 0 -1.470717 7.876729 5.798016 17 6 0 -2.190347 7.236034 8.031310 18 6 0 -0.870740 7.019002 7.765153 19 6 0 2.981795 4.723978 11.286726 20 6 0 0.123782 6.437847 8.684454 21 6 0 -0.112228 6.381170 10.061851 22 6 0 0.818522 5.818595 10.917111 23 6 0 2.013403 5.306749 10.403149 24 6 0 2.264201 5.366763 9.030201 25 6 0 1.324710 5.928518 8.182365 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168258 9.311378 1.951946 28 6 0 1.265865 9.754706 0.644586 29 6 0 0.293966 10.539145 0.050134 30 6 0 -0.818773 10.888931 0.804413 31 6 0 -0.913279 10.444057 2.109436 32 1 0 4.001374 11.812106 6.152067 33 1 0 0.892574 12.581578 3.498829 34 1 0 0.947416 8.008161 5.317034 35 1 0 -2.208149 8.960397 4.132001 36 1 0 -2.740267 7.012012 8.932414 37 1 0 -1.024465 6.795850 10.475528 38 1 0 0.629879 5.780482 11.983613 39 1 0 3.192007 4.971246 8.633535 40 1 0 1.514402 5.970816 7.117115 41 1 0 1.950700 8.702593 2.383680 42 1 0 0.410670 10.865266 -0.976103 43 1 0 -1.614033 11.500567 0.395473 44 1 0 -0.926997 11.085909 4.822155 45 1 0 -0.255372 10.104995 6.135539 46 1 0 -0.463320 6.500793 3.615263 47 1 0 -2.237196 6.493040 3.627215 48 1 0 -1.365126 7.414032 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467646 3.896755 5.601855 2.835729 0.000000 6 N 5.938896 5.197432 6.234829 3.090075 1.352097 7 N 7.652137 5.369783 5.653379 4.471232 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360039 9 N 9.344391 12.670966 13.203878 9.034397 10.132085 10 C 7.221288 5.873630 6.212344 4.052939 2.082753 11 C 6.630911 4.062572 5.230101 3.784506 1.345254 12 C 4.112720 3.000596 5.820745 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875562 2.437176 3.847285 15 C 3.701197 3.808738 5.598845 2.951130 5.053197 16 C 1.736481 4.212318 7.169137 2.944774 4.265459 17 C 1.719293 6.319317 9.539101 5.000845 5.934674 18 C 2.540948 6.332374 8.803701 4.101891 5.336257 19 C 8.190419 11.559218 12.303983 8.004878 9.138190 20 C 3.986012 7.618059 9.511222 4.779019 6.035017 21 C 4.702221 8.696647 10.859602 6.094994 7.019375 22 C 6.074580 9.922117 11.662224 6.981076 7.923147 23 C 6.760692 10.195623 11.255410 6.787131 7.968928 24 C 6.291607 9.297335 9.960387 5.634846 7.115090 25 C 4.977276 7.980032 9.017034 4.499820 6.099083 26 C 5.267766 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827363 3.614604 2.347897 4.942246 5.156247 30 C 6.911634 2.344343 3.604156 4.792339 4.722830 31 C 5.598148 1.358265 4.058460 3.679462 3.693620 32 H 7.999941 6.947750 6.874805 4.781479 3.124604 33 H 6.828871 3.470863 4.994510 4.266588 2.134850 34 H 4.147477 4.777410 5.742316 0.975443 3.190610 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455449 7.230836 10.617406 6.063924 6.862340 37 H 4.426258 8.698344 11.378453 6.592607 7.268520 38 H 6.772888 10.779841 12.707262 8.000692 8.768708 39 H 7.115422 9.743063 9.808350 5.821833 7.442537 40 H 4.917054 7.367734 8.013043 3.652569 5.606115 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859226 4.504276 2.586739 5.984660 6.123933 43 H 7.343916 2.553640 4.504882 5.758809 5.451802 44 H 4.190479 2.293796 6.123857 3.357491 2.075344 45 H 3.522590 3.816733 6.768171 2.733658 2.039459 46 H 4.201002 4.644614 5.473593 2.608429 5.165201 47 H 3.440712 4.394343 6.573732 3.932241 5.958819 48 H 4.593724 3.480180 4.883791 3.354575 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403513 0.000000 9 N 9.126061 11.192770 7.630127 0.000000 10 C 1.317273 1.358438 5.700456 9.874509 0.000000 11 C 2.201627 1.317294 5.650802 11.289936 2.085760 12 C 2.433804 3.601489 3.366878 10.030862 3.471661 13 C 3.305595 4.410700 2.974063 10.015596 4.294548 14 C 4.606060 5.896705 2.478265 10.049567 5.724237 15 C 5.736121 6.928356 3.180149 10.371204 6.777473 16 C 4.699855 6.424958 1.299645 8.886713 5.969724 17 C 6.021834 8.041729 2.302619 7.750645 7.334618 18 C 5.220222 7.349245 1.381459 6.858762 6.519138 19 C 8.197011 10.324671 6.490040 1.156965 9.031834 20 C 5.593684 7.829769 2.467054 5.385128 6.804554 21 C 6.492908 8.744578 3.729576 4.826004 7.658800 22 C 7.211401 9.455637 4.874436 3.504826 8.265082 23 C 7.140166 9.337858 5.087539 2.591577 8.097750 24 C 6.328434 8.482435 4.253387 3.507619 7.288589 25 C 5.503216 7.689418 2.874843 4.829183 6.601123 26 C 4.050942 4.386441 4.434771 11.359027 4.682194 27 C 4.430515 4.484118 5.200336 11.544817 4.808410 28 C 5.519357 5.071418 6.546354 12.862773 5.666716 29 C 6.209817 5.545573 7.213224 13.940846 6.346471 30 C 5.946010 5.462882 6.687085 13.797203 6.251080 31 C 4.933668 4.903656 5.360352 12.570280 5.468111 32 H 2.097515 2.150111 6.315020 9.560551 1.080776 33 H 3.230457 2.143937 6.154083 12.242284 3.145044 34 H 3.194361 4.962588 1.955001 8.166176 4.319767 35 H 5.088853 6.145444 3.317595 10.940947 6.150017 36 H 6.893198 8.935758 3.344482 7.700195 8.190601 37 H 6.857810 9.067948 4.065319 5.629715 8.050613 38 H 8.037341 10.262371 5.831532 3.484041 9.058612 39 H 6.591965 8.627397 4.893826 3.489340 7.429307 40 H 5.102215 7.179825 2.528543 5.643156 6.177495 41 H 4.216870 4.530036 4.953498 10.749831 4.598669 42 H 7.157487 6.272612 8.286141 14.944526 7.173646 43 H 6.738404 6.140210 7.440223 14.700193 7.020501 44 H 3.260411 3.963807 4.084836 10.963415 4.120342 45 H 2.509948 4.179080 2.754974 9.207418 3.738195 46 H 5.625043 6.938759 3.005929 9.654468 6.645537 47 H 6.629965 7.919566 3.470358 10.540747 7.734835 48 H 6.094971 6.952546 4.187802 11.337922 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527187 1.506703 2.481805 17 C 7.230669 4.806002 4.827230 3.916559 4.667316 18 C 6.670960 4.391134 4.280517 3.673818 4.351482 19 C 10.335371 8.959411 8.936862 8.923734 9.274877 20 C 7.370402 5.364967 5.292842 4.938517 5.488143 21 C 8.349531 6.398509 6.529754 6.144858 6.774795 22 C 9.219723 7.474799 7.595523 7.342144 7.890756 23 C 9.218261 7.666784 7.632427 7.541540 7.939980 24 C 8.339328 6.828897 6.607412 6.601067 6.881233 25 C 7.372602 5.635437 5.354658 5.241004 5.571233 26 C 3.312731 2.514789 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535294 3.621696 3.665546 28 C 4.381193 4.715811 3.805695 4.765108 4.657542 29 C 4.703031 5.072918 4.347160 5.118547 5.098355 30 C 4.386479 4.384754 3.844005 4.416999 4.641247 31 C 3.696644 3.103812 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221270 6.625652 7.626159 33 H 1.080463 2.866002 3.582472 4.881408 5.917500 34 H 4.338352 2.647766 1.931232 2.503914 3.102233 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154719 5.766970 5.886567 4.952448 5.664186 37 H 8.592875 6.547722 6.816064 6.306849 7.048666 38 H 10.053775 8.333360 8.555002 8.272095 8.869210 39 H 8.586354 7.286688 6.950419 7.077776 7.223715 40 H 6.827646 5.151552 4.641280 4.617604 4.798643 41 H 3.987650 3.823204 2.730369 3.865652 3.818624 42 H 5.533645 6.119654 5.429922 6.168927 6.062169 43 H 5.039561 5.061269 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933048 3.762724 2.453573 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767873 10.308136 6.777410 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987855 8.559759 12.934512 9.560391 30 C 5.868088 8.212973 7.964355 12.740873 9.099209 31 C 4.528524 6.854992 6.612106 11.494067 7.768917 32 H 6.749543 7.925239 7.022350 8.811687 7.094460 33 H 5.745172 7.656542 7.228627 11.258688 8.076334 34 H 2.469005 4.220075 3.205841 7.110681 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821469 2.743583 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670836 3.401869 39 H 6.182475 5.870407 4.631771 2.672967 3.401105 40 H 3.779347 4.020161 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953604 10.630649 43 H 6.506935 8.764953 8.657315 13.625828 9.867033 44 H 3.398054 5.168779 5.020372 9.876411 6.134001 45 H 2.560499 3.945760 3.543681 8.122150 4.482042 46 H 2.769921 4.798404 4.201919 8.595187 5.103465 47 H 2.685976 4.466575 4.389348 9.435866 5.581481 48 H 3.436686 5.699916 5.408048 10.257100 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082722 9.042488 7.942143 6.732828 27 C 8.717587 9.627878 9.390109 8.176966 7.091286 28 C 10.097761 11.009898 10.750474 9.516789 8.453478 29 C 10.848420 11.859592 11.726864 10.548790 9.404971 30 C 10.320818 11.430473 11.459394 10.376062 9.145184 31 C 8.966027 10.097979 10.185435 9.152720 7.891714 32 H 7.855138 8.292066 8.021433 7.269379 6.775194 33 H 9.084489 10.038642 10.092028 9.194074 8.147727 34 H 5.126718 6.014289 5.856835 4.743260 3.560532 35 H 6.797678 8.066560 8.396306 7.543772 6.170805 36 H 2.929194 4.245968 5.260073 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282450 9.078475 8.709050 7.443271 6.458490 42 H 11.925475 12.926088 12.765313 11.566989 10.444351 43 H 11.040947 12.202745 12.315650 11.279308 10.015968 44 H 7.088923 8.242568 8.555240 7.784602 6.554379 45 H 5.413251 6.510753 6.810506 6.097390 4.912140 46 H 6.457250 7.444831 7.323612 6.168222 4.937912 47 H 6.777356 7.933151 8.086295 7.122032 5.809927 48 H 7.837637 8.941631 8.944129 7.835756 6.553179 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484462 7.252509 7.258338 33 H 3.142402 3.628093 4.034508 4.052574 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308596 8.324097 9.605184 10.027070 9.207988 37 H 8.336824 9.153544 10.518929 11.155239 10.503623 38 H 10.057933 10.648541 12.032143 12.851678 12.376161 39 H 8.168885 8.220459 9.508671 10.633669 10.601911 40 H 5.918574 6.161018 7.501548 8.503017 8.335572 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319333 3.650762 4.733176 5.439845 5.223312 47 H 4.010576 4.727227 5.639679 5.964332 5.413316 48 H 2.673699 3.195871 3.932202 4.244270 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949135 4.921892 0.000000 35 H 2.822889 7.125384 4.809193 3.502663 0.000000 36 H 7.853016 8.730462 8.587284 5.259496 5.208006 37 H 9.127611 8.313495 9.264125 5.654032 6.806373 38 H 11.028583 9.041814 10.877292 7.036097 8.933873 39 H 9.453513 7.321894 9.464130 5.025955 8.083244 40 H 7.140053 6.421605 7.561800 2.777145 5.630798 41 H 3.363077 5.298592 4.172495 3.177008 4.518751 42 H 3.383904 8.037441 4.816946 6.932151 6.048095 43 H 2.131886 8.047871 4.133096 6.555889 4.557091 44 H 2.787653 5.156052 2.701676 3.637426 2.575940 45 H 4.093570 4.586326 3.795192 2.552130 3.022848 46 H 4.244916 7.387755 6.231208 2.675512 3.059592 47 H 4.434743 8.578293 6.847061 3.910606 2.518631 48 H 3.076741 7.890722 5.746374 3.774051 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317737 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829795 10.121364 7.384069 5.482550 42 H 11.088493 12.237631 13.923265 11.611221 9.522291 43 H 9.710556 11.139545 13.116383 11.558361 9.249092 44 H 6.064554 7.097516 9.047535 8.299513 6.114854 45 H 4.854252 5.511574 7.327008 6.669317 4.602937 46 H 5.806715 6.889498 8.470137 6.394059 4.056504 47 H 5.354209 6.961452 8.863253 7.540249 5.150399 48 H 6.693290 8.112036 9.929968 8.103286 5.716636 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394773 6.057138 4.763914 4.402876 47 H 4.895608 6.878815 5.992313 4.923307 4.823437 48 H 3.557415 5.140408 4.555969 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985056410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000115 -0.000000483 -0.000000543 2 9 0.000000126 0.000000041 -0.000000060 3 9 0.000000638 0.000000845 0.000000363 4 8 0.000000129 0.000000195 0.000000096 5 7 -0.000000206 0.000000157 0.000000397 6 7 -0.000000352 0.000000142 0.000000497 7 7 -0.000000346 0.000000395 0.000000725 8 7 -0.000000064 -0.000000206 -0.000000178 9 7 -0.000000371 -0.000000387 -0.000000004 10 6 -0.000000375 0.000000222 0.000000772 11 6 -0.000000266 0.000000244 0.000000583 12 6 -0.000000172 -0.000000015 0.000000165 13 6 0.000000112 0.000000134 0.000000018 14 6 0.000000165 -0.000000064 -0.000000237 15 6 0.000000436 0.000000037 -0.000000393 16 6 0.000000054 -0.000000248 -0.000000286 17 6 -0.000000146 -0.000000589 -0.000000477 18 6 -0.000000094 -0.000000380 -0.000000395 19 6 -0.000000449 -0.000000324 -0.000000158 20 6 -0.000000201 -0.000000387 -0.000000314 21 6 -0.000000355 -0.000000604 -0.000000305 22 6 -0.000000354 -0.000000618 -0.000000244 23 6 -0.000000323 -0.000000364 -0.000000166 24 6 -0.000000153 -0.000000175 -0.000000058 25 6 -0.000000058 -0.000000203 -0.000000114 26 6 0.000000230 0.000000289 0.000000075 27 6 0.000000362 0.000000494 0.000000212 28 6 0.000000514 0.000000639 0.000000268 29 6 0.000000486 0.000000618 0.000000225 30 6 0.000000358 0.000000400 0.000000135 31 6 0.000000237 0.000000238 0.000000066 32 1 -0.000000433 0.000000324 0.000000864 33 1 -0.000000165 0.000000276 0.000000551 34 1 0.000000076 0.000000081 0.000000022 35 1 0.000000127 -0.000000123 -0.000000291 36 1 -0.000000319 -0.000000735 -0.000000553 37 1 -0.000000499 -0.000000709 -0.000000368 38 1 -0.000000567 -0.000000708 -0.000000294 39 1 -0.000000058 -0.000000038 -0.000000014 40 1 0.000000053 -0.000000058 -0.000000121 41 1 0.000000387 0.000000526 0.000000230 42 1 0.000000600 0.000000741 0.000000271 43 1 0.000000352 0.000000363 0.000000078 44 1 -0.000000183 -0.000000068 0.000000129 45 1 -0.000000255 -0.000000138 0.000000083 46 1 0.000000452 0.000000130 -0.000000338 47 1 0.000000459 -0.000000071 -0.000000569 48 1 0.000000526 0.000000165 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000359 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 0.000000019 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 46 DE= -3.27D-11 DEPred=-5.52D-11 R= 5.93D-01 Trust test= 5.93D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00277 0.00319 0.00368 0.00787 Eigenvalues --- 0.01002 0.01085 0.01427 0.01446 0.01652 Eigenvalues --- 0.01824 0.01931 0.02008 0.02123 0.02135 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02275 Eigenvalues --- 0.02293 0.02298 0.02308 0.02321 0.02327 Eigenvalues --- 0.02510 0.02560 0.02625 0.03259 0.03640 Eigenvalues --- 0.04314 0.04727 0.05007 0.05126 0.05426 Eigenvalues --- 0.05561 0.05630 0.05990 0.06592 0.06795 Eigenvalues --- 0.07296 0.08296 0.08990 0.09515 0.12685 Eigenvalues --- 0.15496 0.15703 0.15847 0.15934 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16017 0.16032 0.16500 0.17302 0.17611 Eigenvalues --- 0.19124 0.19358 0.21110 0.22028 0.22194 Eigenvalues --- 0.22720 0.23023 0.23295 0.23559 0.23702 Eigenvalues --- 0.24062 0.24616 0.24905 0.24993 0.25041 Eigenvalues --- 0.25187 0.25378 0.25836 0.25895 0.26647 Eigenvalues --- 0.27753 0.28999 0.29533 0.30353 0.30904 Eigenvalues --- 0.32733 0.33702 0.34148 0.34560 0.34652 Eigenvalues --- 0.34728 0.34910 0.34991 0.35080 0.35472 Eigenvalues --- 0.35533 0.35562 0.35578 0.35588 0.35660 Eigenvalues --- 0.35810 0.35941 0.36059 0.36234 0.37060 Eigenvalues --- 0.39292 0.39521 0.40353 0.42438 0.42807 Eigenvalues --- 0.43412 0.44065 0.45767 0.46096 0.46706 Eigenvalues --- 0.47102 0.47220 0.47263 0.47734 0.48087 Eigenvalues --- 0.48455 0.48837 0.50032 0.51790 0.52403 Eigenvalues --- 0.53068 0.53946 0.55470 0.58076 0.59915 Eigenvalues --- 0.65750 0.68417 1.30079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.93713507D-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= 2.19864475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 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D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.870979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928299 6.666320 2 9 0 -2.012125 10.806862 2.820628 3 9 0 2.347933 9.408357 -0.072975 4 8 0 1.087462 8.426227 4.446921 5 7 0 1.127598 11.186084 5.097254 6 7 0 2.117633 10.906768 5.974739 7 7 0 2.737418 12.579388 4.591094 8 7 0 -0.487012 7.382608 6.488841 9 7 0 3.761062 4.252757 12.000351 10 6 0 3.055601 11.765454 5.631105 11 6 0 1.519793 12.182373 4.282823 12 6 0 -0.105039 10.428598 5.106129 13 6 0 -0.056470 9.192655 4.168624 14 6 0 -1.346574 8.331810 4.367057 15 6 0 -1.353521 7.107224 3.441434 16 6 0 -1.470719 7.876730 5.798016 17 6 0 -2.190351 7.236026 8.031308 18 6 0 -0.870742 7.019000 7.765152 19 6 0 2.981799 4.723990 11.286728 20 6 0 0.123781 6.437848 8.684454 21 6 0 -0.112237 6.381154 10.061849 22 6 0 0.818515 5.818583 10.917109 23 6 0 2.013405 5.306757 10.403150 24 6 0 2.264211 5.366787 9.030205 25 6 0 1.324718 5.928538 8.182368 26 6 0 0.058020 9.654069 2.719147 27 6 0 1.168255 9.311375 1.951944 28 6 0 1.265862 9.754703 0.644585 29 6 0 0.293965 10.539145 0.050135 30 6 0 -0.818773 10.888934 0.804415 31 6 0 -0.913279 10.444060 2.109437 32 1 0 4.001383 11.812091 6.152064 33 1 0 0.892583 12.581573 3.498829 34 1 0 0.947414 8.008159 5.317033 35 1 0 -2.208151 8.960402 4.132004 36 1 0 -2.740272 7.012001 8.932410 37 1 0 -1.024482 6.795818 10.475525 38 1 0 0.629864 5.780457 11.983610 39 1 0 3.192024 4.971286 8.633541 40 1 0 1.514417 5.970850 7.117120 41 1 0 1.950696 8.702587 2.383678 42 1 0 0.410668 10.865266 -0.976102 43 1 0 -1.614031 11.500572 0.395476 44 1 0 -0.926992 11.085911 4.822157 45 1 0 -0.255369 10.104994 6.135540 46 1 0 -0.463328 6.500795 3.615259 47 1 0 -2.237204 6.493045 3.627215 48 1 0 -1.365135 7.414038 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794041 0.000000 5 N 5.467654 3.896755 5.601856 2.835728 0.000000 6 N 5.938903 5.197432 6.234831 3.090075 1.352097 7 N 7.652145 5.369783 5.653377 4.471229 2.188382 8 N 2.551974 5.244737 7.429536 2.781644 4.360035 9 N 9.344391 12.670962 13.203876 9.034395 10.132073 10 C 7.221296 5.873630 6.212345 4.052936 2.082753 11 C 6.630920 4.062572 5.230100 3.784504 1.345253 12 C 4.112728 3.000596 5.820745 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701192 3.808737 5.598843 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944775 4.265460 17 C 1.719293 6.319321 9.539100 5.000846 5.934679 18 C 2.540948 6.332375 8.803700 4.101891 5.336257 19 C 8.190419 11.559215 12.303981 8.004876 9.138179 20 C 3.986013 7.618059 9.511221 4.779018 6.035014 21 C 4.702220 8.696651 10.859606 6.094999 7.019384 22 C 6.074580 9.922120 11.662228 6.981080 7.923151 23 C 6.760692 10.195621 11.255409 6.787130 7.968919 24 C 6.291608 9.297328 9.960381 5.634838 7.115069 25 C 4.977277 7.980026 9.017028 4.499811 6.099063 26 C 5.267768 2.371651 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648570 3.661852 28 C 7.587515 4.072764 1.343772 4.031679 4.679128 29 C 7.827364 3.614604 2.347897 4.942246 5.156248 30 C 6.911637 2.344343 3.604157 4.792339 4.722831 31 C 5.598151 1.358265 4.058460 3.679462 3.693620 32 H 7.999948 6.947750 6.874805 4.781477 3.124604 33 H 6.828880 3.470863 4.994509 4.266586 2.134850 34 H 4.147479 4.777410 5.742316 0.975443 3.190608 35 H 2.841472 2.273223 6.216140 3.353443 4.124632 36 H 2.455448 7.230840 10.617406 6.063925 6.862347 37 H 4.426257 8.698353 11.378461 6.592617 7.268541 38 H 6.772888 10.779846 12.707268 8.000698 8.768720 39 H 7.115423 9.743053 9.808339 5.821820 7.442506 40 H 4.917057 7.367724 8.013031 3.652551 5.606082 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859227 4.504276 2.586739 5.984659 6.123934 43 H 7.343919 2.553640 4.504883 5.758808 5.451803 44 H 4.190488 2.293796 6.123858 3.357491 2.075345 45 H 3.522598 3.816733 6.768171 2.733658 2.039459 46 H 4.200998 4.644613 5.473589 2.608429 5.165200 47 H 3.440704 4.394344 6.573730 3.932241 5.958819 48 H 4.593719 3.480179 4.883791 3.354577 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412276 6.403508 0.000000 9 N 9.126047 11.192753 7.630127 0.000000 10 C 1.317273 1.358438 5.700451 9.874491 0.000000 11 C 2.201627 1.317294 5.650799 11.289922 2.085760 12 C 2.433804 3.601489 3.366875 10.030854 3.471661 13 C 3.305595 4.410698 2.974062 10.015592 4.294547 14 C 4.606060 5.896704 2.478266 10.049567 5.724236 15 C 5.736121 6.928354 3.180152 10.371210 6.777472 16 C 4.699855 6.424958 1.299644 8.886713 5.969724 17 C 6.021839 8.041735 2.302619 7.750646 7.334623 18 C 5.220221 7.349244 1.381459 6.858762 6.519137 19 C 8.196997 10.324656 6.490040 1.156965 9.031818 20 C 5.593679 7.829764 2.467053 5.385128 6.804549 21 C 6.492917 8.744587 3.729578 4.826003 7.658810 22 C 7.211405 9.455642 4.874437 3.504826 8.265087 23 C 7.140155 9.337846 5.087539 2.591577 8.097737 24 C 6.328408 8.482408 4.253386 3.507619 7.288560 25 C 5.503191 7.689394 2.874842 4.829183 6.601096 26 C 4.050943 4.386440 4.434770 11.359024 4.682193 27 C 4.430516 4.484116 5.200335 11.544814 4.808410 28 C 5.519358 5.071416 6.546353 12.862770 5.666716 29 C 6.209819 5.545572 7.213224 13.940843 6.346471 30 C 5.946011 5.462881 6.687084 13.797200 6.251080 31 C 4.933668 4.903656 5.360352 12.570277 5.468111 32 H 2.097515 2.150112 6.315016 9.560531 1.080776 33 H 3.230457 2.143937 6.154079 12.242272 3.145044 34 H 3.194358 4.962584 1.955000 8.166174 4.319763 35 H 5.088852 6.145444 3.317595 10.940946 6.150016 36 H 6.893204 8.935766 3.344482 7.700196 8.190608 37 H 6.857833 9.067971 4.065322 5.629714 8.050637 38 H 8.037354 10.262385 5.831533 3.484041 9.058626 39 H 6.591927 8.627356 4.893825 3.489340 7.429263 40 H 5.102176 7.179786 2.528540 5.643155 6.177453 41 H 4.216871 4.530034 4.953497 10.749828 4.598668 42 H 7.157489 6.272612 8.286140 14.944523 7.173646 43 H 6.738405 6.140209 7.440222 14.700190 7.020502 44 H 3.260411 3.963808 4.084834 10.963408 4.120343 45 H 2.509948 4.179081 2.754971 9.207410 3.738195 46 H 5.625043 6.938756 3.005933 9.654476 6.645535 47 H 6.629964 7.919565 3.470361 10.540754 7.734834 48 H 6.094972 6.952545 4.187805 11.337928 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481805 17 C 7.230675 4.806008 4.827232 3.916559 4.667313 18 C 6.670960 4.391135 4.280518 3.673818 4.351483 19 C 10.335359 8.959404 8.936859 8.923734 9.274883 20 C 7.370398 5.364965 5.292841 4.938517 5.488146 21 C 8.349540 6.398516 6.529759 6.144860 6.774796 22 C 9.219728 7.474803 7.595526 7.342146 7.890758 23 C 9.218251 7.666778 7.632424 7.541540 7.939985 24 C 8.339305 6.828883 6.607405 6.601067 6.881240 25 C 7.372581 5.635422 5.354650 5.241003 5.571240 26 C 3.312730 2.514789 1.525449 2.537097 3.000095 27 C 3.714728 3.580271 2.535294 3.621696 3.665544 28 C 4.381191 4.715812 3.805695 4.765107 4.657540 29 C 4.703031 5.072919 4.347160 5.118546 5.098354 30 C 4.386479 4.384754 3.844005 4.416999 4.641246 31 C 3.696644 3.103813 2.557418 3.121889 3.619738 32 H 3.128812 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582471 4.881407 5.917498 34 H 4.338349 2.647765 1.931232 2.503915 3.102235 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154726 5.766976 5.886570 4.952448 5.664183 37 H 8.592896 6.547738 6.816074 6.306853 7.048664 38 H 10.053787 8.333369 8.555008 8.272097 8.869211 39 H 8.586320 7.286667 6.950407 7.077774 7.223724 40 H 6.827612 5.151528 4.641265 4.617602 4.798654 41 H 3.987648 3.823205 2.730369 3.865651 3.818623 42 H 5.533644 6.119654 5.429922 6.168927 6.062168 43 H 5.039561 5.061269 4.689257 5.087833 5.352311 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054646 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772190 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762724 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308133 6.777410 27 C 4.880027 7.248859 6.573118 10.557994 7.394238 28 C 6.129724 8.535386 7.921593 11.895702 8.771851 29 C 6.575767 8.987855 8.559759 12.934509 9.560391 30 C 5.868089 8.212974 7.964356 12.740871 9.099208 31 C 4.528525 6.854994 6.612107 11.494064 7.768917 32 H 6.749542 7.925244 7.022349 8.811669 7.094454 33 H 5.745173 7.656548 7.228628 11.258678 8.076331 34 H 2.469006 4.220076 3.205841 7.110678 3.805755 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743580 2.723887 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779346 4.020164 2.684688 4.592766 2.146740 41 H 4.903654 7.155053 6.305176 9.805953 6.940204 42 H 7.639349 10.053364 9.635627 13.953602 10.630648 43 H 6.506936 8.764955 8.657315 13.625825 9.867032 44 H 3.398056 5.168785 5.020374 9.876405 6.133999 45 H 2.560500 3.945766 3.543682 8.122143 4.482039 46 H 2.769921 4.798402 4.201921 8.595195 5.103469 47 H 2.685975 4.466570 4.389348 9.435873 5.581484 48 H 3.436686 5.699913 5.408049 10.257106 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040910 9.082725 9.042486 7.942135 6.732821 27 C 8.717592 9.627881 9.390108 8.176959 7.091279 28 C 10.097765 11.009901 10.750472 9.516782 8.453471 29 C 10.848425 11.859596 11.726862 10.548783 9.404965 30 C 10.320822 11.430476 11.459392 10.376055 9.145178 31 C 8.966032 10.097982 10.185432 9.152714 7.891708 32 H 7.855149 8.292071 8.021419 7.269347 6.775165 33 H 9.084498 10.038646 10.092019 9.194054 8.147708 34 H 5.126723 6.014292 5.856833 4.743252 3.560523 35 H 6.797679 8.066560 8.396305 7.543770 6.170803 36 H 2.929192 4.245967 5.260074 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282454 9.078478 8.709049 7.443264 6.458482 42 H 11.925480 12.926091 12.765312 11.566982 10.444345 43 H 11.040951 12.202748 12.315648 11.279301 10.015962 44 H 7.088930 8.242571 8.555235 7.784589 6.554365 45 H 5.413259 6.510757 6.810500 6.097374 4.912124 46 H 6.457252 7.444834 7.323619 6.168232 4.937922 47 H 6.777353 7.933150 8.086301 7.122043 5.809938 48 H 7.837638 8.941633 8.944134 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484463 7.252509 7.258338 33 H 3.142400 3.628091 4.034506 4.052573 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308597 8.324098 9.605185 10.027071 9.207990 37 H 8.336834 9.153553 10.518938 11.155248 10.503632 38 H 10.057939 10.648547 12.032149 12.851684 12.376166 39 H 8.168874 8.220447 9.508660 10.633658 10.601900 40 H 5.918561 6.161004 7.501535 8.503006 8.335561 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319331 3.650759 4.733173 5.439842 5.223309 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673699 3.195871 3.932202 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949131 4.921889 0.000000 35 H 2.822890 7.125383 4.809193 3.502664 0.000000 36 H 7.853018 8.730469 8.587292 5.259497 5.208006 37 H 9.127620 8.313520 9.264146 5.654041 6.806376 38 H 11.028589 9.041829 10.877303 7.036103 8.933874 39 H 9.453502 7.321844 9.464099 5.025943 8.083241 40 H 7.140042 6.421560 7.561771 2.777127 5.630795 41 H 3.363077 5.298591 4.172493 3.177007 4.518751 42 H 3.383904 8.037442 4.816945 6.932151 6.048096 43 H 2.131886 8.047871 4.133096 6.555889 4.557092 44 H 2.787653 5.156052 2.701677 3.637425 2.575940 45 H 4.093570 4.586326 3.795192 2.552128 3.022847 46 H 4.244914 7.387753 6.231205 2.675514 3.059592 47 H 4.434743 8.578291 6.847060 3.910607 2.518632 48 H 3.076740 7.890722 5.746372 3.774054 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317730 0.000000 38 H 4.710025 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829803 10.121370 7.384057 5.482536 42 H 11.088494 12.237640 13.923271 11.611210 9.522280 43 H 9.710558 11.139554 13.116388 11.558351 9.249082 44 H 6.064561 7.097532 9.047544 8.299493 6.114833 45 H 4.854259 5.511592 7.327017 6.669295 4.602912 46 H 5.806712 6.889497 8.470139 6.394072 4.056519 47 H 5.354203 6.961444 8.863250 7.540264 5.150416 48 H 6.693286 8.112036 9.929969 8.103296 5.716646 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491732 6.394770 6.057136 4.763914 4.402876 47 H 4.895607 6.878814 5.992313 4.923307 4.823437 48 H 3.557415 5.140406 4.555968 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986806641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000000 -0.000000525 -0.000000473 2 9 0.000000050 0.000000052 -0.000000001 3 9 0.000000608 0.000000865 0.000000399 4 8 0.000000092 0.000000207 0.000000104 5 7 -0.000000252 -0.000000041 0.000000435 6 7 -0.000000389 0.000000180 0.000000430 7 7 -0.000000292 0.000000331 0.000000861 8 7 0.000000029 -0.000000185 -0.000000372 9 7 -0.000000398 -0.000000382 -0.000000024 10 6 -0.000000362 0.000000333 0.000000689 11 6 -0.000000146 0.000000342 0.000000614 12 6 -0.000000148 0.000000004 0.000000199 13 6 0.000000162 0.000000080 0.000000005 14 6 0.000000119 -0.000000115 -0.000000233 15 6 0.000000475 0.000000071 -0.000000372 16 6 0.000000044 -0.000000218 -0.000000300 17 6 -0.000000391 -0.000000530 -0.000000394 18 6 -0.000000198 -0.000000342 -0.000000461 19 6 -0.000000493 -0.000000291 -0.000000214 20 6 -0.000000196 -0.000000419 -0.000000103 21 6 -0.000000365 -0.000000546 -0.000000183 22 6 -0.000000300 -0.000000598 -0.000000310 23 6 -0.000000284 -0.000000406 -0.000000045 24 6 -0.000000084 -0.000000267 0.000000076 25 6 -0.000000036 -0.000000250 -0.000000251 26 6 0.000000179 0.000000304 0.000000122 27 6 0.000000389 0.000000510 0.000000163 28 6 0.000000516 0.000000662 0.000000197 29 6 0.000000475 0.000000607 0.000000285 30 6 0.000000386 0.000000386 0.000000088 31 6 0.000000317 0.000000225 -0.000000015 32 1 -0.000000477 0.000000318 0.000000850 33 1 -0.000000229 0.000000277 0.000000484 34 1 0.000000067 0.000000082 0.000000036 35 1 0.000000138 -0.000000132 -0.000000302 36 1 -0.000000268 -0.000000733 -0.000000588 37 1 -0.000000463 -0.000000697 -0.000000418 38 1 -0.000000560 -0.000000693 -0.000000315 39 1 -0.000000064 -0.000000059 -0.000000039 40 1 0.000000029 -0.000000056 -0.000000189 41 1 0.000000402 0.000000519 0.000000241 42 1 0.000000600 0.000000734 0.000000287 43 1 0.000000358 0.000000355 0.000000079 44 1 -0.000000204 -0.000000044 0.000000103 45 1 -0.000000259 -0.000000139 0.000000115 46 1 0.000000449 0.000000120 -0.000000342 47 1 0.000000451 -0.000000072 -0.000000570 48 1 0.000000526 0.000000177 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000361 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 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 47 DE= 1.36D-11 DEPred=-1.87D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00291 0.00323 0.00429 0.00787 Eigenvalues --- 0.01005 0.01091 0.01435 0.01474 0.01655 Eigenvalues --- 0.01824 0.01931 0.02005 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02310 0.02321 0.02327 Eigenvalues --- 0.02510 0.02564 0.02624 0.03261 0.03631 Eigenvalues --- 0.04338 0.04737 0.04981 0.05131 0.05441 Eigenvalues --- 0.05550 0.05629 0.05992 0.06587 0.06822 Eigenvalues --- 0.07303 0.08294 0.08983 0.09525 0.12699 Eigenvalues --- 0.15476 0.15703 0.15836 0.15944 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16018 0.16033 0.16499 0.17245 0.17593 Eigenvalues --- 0.19199 0.19319 0.21132 0.22028 0.22213 Eigenvalues --- 0.22685 0.23020 0.23321 0.23559 0.23703 Eigenvalues --- 0.24066 0.24615 0.24913 0.24993 0.25039 Eigenvalues --- 0.25183 0.25382 0.25830 0.25869 0.26721 Eigenvalues --- 0.27798 0.28984 0.29527 0.30389 0.30917 Eigenvalues --- 0.32735 0.33759 0.34128 0.34564 0.34664 Eigenvalues --- 0.34727 0.34930 0.35002 0.35080 0.35474 Eigenvalues --- 0.35533 0.35563 0.35586 0.35590 0.35657 Eigenvalues --- 0.35806 0.35944 0.36063 0.36236 0.37077 Eigenvalues --- 0.39293 0.39543 0.40436 0.42471 0.42804 Eigenvalues --- 0.43425 0.44030 0.45910 0.46098 0.46713 Eigenvalues --- 0.47094 0.47236 0.47266 0.47821 0.48085 Eigenvalues --- 0.48463 0.48866 0.50098 0.51789 0.52407 Eigenvalues --- 0.53071 0.53938 0.55463 0.58099 0.59888 Eigenvalues --- 0.65726 0.68088 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.13296816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17658413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.495637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928315 6.666324 2 9 0 -2.012131 10.806848 2.820622 3 9 0 2.347945 9.408372 -0.072969 4 8 0 1.087467 8.426234 4.446925 5 7 0 1.127586 11.186093 5.097254 6 7 0 2.117620 10.906784 5.974742 7 7 0 2.737396 12.579412 4.591103 8 7 0 -0.487008 7.382602 6.488839 9 7 0 3.761052 4.252726 12.000344 10 6 0 3.055581 11.765479 5.631114 11 6 0 1.519775 12.182387 4.282826 12 6 0 -0.105046 10.428599 5.106127 13 6 0 -0.056468 9.192656 4.168623 14 6 0 -1.346569 8.331803 4.367054 15 6 0 -1.353505 7.107215 3.441435 16 6 0 -1.470715 7.876728 5.798015 17 6 0 -2.190343 7.236043 8.031313 18 6 0 -0.870737 7.019004 7.765153 19 6 0 2.981791 4.723965 11.286723 20 6 0 0.123784 6.437847 8.684453 21 6 0 -0.112213 6.381196 10.061854 22 6 0 0.818536 5.818617 10.917113 23 6 0 2.013401 5.306740 10.403146 24 6 0 2.264187 5.366728 9.030195 25 6 0 1.324697 5.928487 8.182359 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168262 9.311382 1.951947 28 6 0 1.265870 9.754710 0.644587 29 6 0 0.293969 10.539146 0.050134 30 6 0 -0.818773 10.888927 0.804411 31 6 0 -0.913280 10.444053 2.109433 32 1 0 4.001361 11.812123 6.152077 33 1 0 0.892565 12.581582 3.498830 34 1 0 0.947418 8.008163 5.317035 35 1 0 -2.208148 8.960390 4.131996 36 1 0 -2.740261 7.012025 8.932419 37 1 0 -1.024437 6.795900 10.475533 38 1 0 0.629903 5.780525 11.983617 39 1 0 3.191980 4.971187 8.633526 40 1 0 1.514379 5.970766 7.117107 41 1 0 1.950706 8.702600 2.383683 42 1 0 0.410673 10.865267 -0.976103 43 1 0 -1.614035 11.500559 0.395469 44 1 0 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6.319313 9.539101 5.000843 5.934665 18 C 2.540948 6.332372 8.803701 4.101889 5.336254 19 C 8.190418 11.559221 12.303984 8.004880 9.138200 20 C 3.986012 7.618059 9.511222 4.779018 6.035019 21 C 4.702221 8.696639 10.859595 6.094985 7.019358 22 C 6.074580 9.922111 11.662218 6.981069 7.923135 23 C 6.760691 10.195625 11.255411 6.787133 7.968936 24 C 6.291605 9.297344 9.960397 5.634857 7.115117 25 C 4.977274 7.980041 9.017044 4.499832 6.099110 26 C 5.267763 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648571 3.661851 28 C 7.587513 4.072764 1.343772 4.031681 4.679126 29 C 7.827361 3.614604 2.347897 4.942247 5.156246 30 C 6.911631 2.344343 3.604156 4.792339 4.722830 31 C 5.598144 1.358265 4.058460 3.679462 3.693620 32 H 7.999929 6.947752 6.874809 4.781482 3.124604 33 H 6.828862 3.470865 4.994510 4.266589 2.134850 34 H 4.147474 4.777410 5.742317 0.975443 3.190612 35 H 2.841471 2.273221 6.216140 3.353443 4.124633 36 H 2.455450 7.230831 10.617407 6.063922 6.862330 37 H 4.426259 8.698328 11.378438 6.592590 7.268485 38 H 6.772889 10.779831 12.707250 8.000680 8.768686 39 H 7.115420 9.743078 9.808367 5.821852 7.442580 40 H 4.917051 7.367750 8.013062 3.652595 5.606162 41 H 6.571878 4.508087 2.586707 2.253559 3.769446 42 H 8.859224 4.504276 2.586739 5.984660 6.123933 43 H 7.343912 2.553641 4.504882 5.758809 5.451803 44 H 4.190470 2.293795 6.123855 3.357491 2.075344 45 H 3.522578 3.816732 6.768170 2.733658 2.039459 46 H 4.201008 4.644614 5.473597 2.608429 5.165201 47 H 3.440723 4.394342 6.573734 3.932240 5.958819 48 H 4.593730 3.480181 4.883792 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412283 6.403516 0.000000 9 N 9.126075 11.192785 7.630126 0.000000 10 C 1.317273 1.358438 5.700459 9.874524 0.000000 11 C 2.201627 1.317294 5.650806 11.289948 2.085760 12 C 2.433803 3.601489 3.366881 10.030870 3.471661 13 C 3.305596 4.410702 2.974064 10.015598 4.294549 14 C 4.606060 5.896707 2.478265 10.049566 5.724238 15 C 5.736121 6.928359 3.180145 10.371197 6.777474 16 C 4.699853 6.424957 1.299645 8.886712 5.969723 17 C 6.021824 8.041719 2.302619 7.750644 7.334607 18 C 5.220219 7.349242 1.381459 6.858761 6.519135 19 C 8.197023 10.324684 6.490039 1.156965 9.031847 20 C 5.593685 7.829771 2.467054 5.385128 6.804556 21 C 6.492887 8.744557 3.729574 4.826003 7.658778 22 C 7.211386 9.455621 4.874434 3.504826 8.265066 23 C 7.140176 9.337867 5.087539 2.591577 8.097761 24 C 6.328468 8.482469 4.253389 3.507619 7.288626 25 C 5.503249 7.689451 2.874846 4.829183 6.601158 26 C 4.050943 4.386445 4.434771 11.359030 4.682196 27 C 4.430516 4.484122 5.200336 11.544819 4.808413 28 C 5.519357 5.071422 6.546354 12.862775 5.666719 29 C 6.209818 5.545577 7.213224 13.940848 6.346474 30 C 5.946011 5.462886 6.687085 13.797206 6.251083 31 C 4.933669 4.903660 5.360352 12.570283 5.468113 32 H 2.097515 2.150111 6.315023 9.560568 1.080776 33 H 3.230456 2.143937 6.154085 12.242296 3.145044 34 H 3.194363 4.962592 1.955001 8.166178 4.319771 35 H 5.088853 6.145446 3.317596 10.940948 6.150018 36 H 6.893185 8.935746 3.344482 7.700192 8.190588 37 H 6.857770 9.067906 4.065314 5.629715 8.050568 38 H 8.037314 10.262342 5.831529 3.484041 9.058581 39 H 6.592018 8.627452 4.893829 3.489339 7.429366 40 H 5.102272 7.179880 2.528548 5.643156 6.177554 41 H 4.216870 4.530039 4.953498 10.749832 4.598672 42 H 7.157488 6.272617 8.286141 14.944528 7.173649 43 H 6.738405 6.140214 7.440223 14.700196 7.020504 44 H 3.260410 3.963806 4.084840 10.963425 4.120342 45 H 2.509947 4.179080 2.754979 9.207428 3.738194 46 H 5.625044 6.938763 3.005923 9.654458 6.645539 47 H 6.629965 7.919569 3.470354 10.540738 7.734836 48 H 6.094970 6.952549 4.187798 11.337914 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975870 2.527187 1.506703 2.481805 17 C 7.230661 4.805996 4.827227 3.916560 4.667320 18 C 6.670958 4.391133 4.280516 3.673817 4.351480 19 C 10.335382 8.959419 8.936865 8.923733 9.274870 20 C 7.370404 5.364969 5.292842 4.938516 5.488139 21 C 8.349513 6.398497 6.529745 6.144855 6.774795 22 C 9.219711 7.474791 7.595517 7.342142 7.890754 23 C 9.218270 7.666791 7.632429 7.541539 7.939974 24 C 8.339357 6.828918 6.607423 6.601069 6.881223 25 C 7.372631 5.635458 5.354670 5.241006 5.571223 26 C 3.312734 2.514788 1.525449 2.537097 3.000096 27 C 3.714731 3.580270 2.535294 3.621697 3.665547 28 C 4.381195 4.715811 3.805695 4.765109 4.657544 29 C 4.703034 5.072917 4.347159 5.118547 5.098356 30 C 4.386482 4.384754 3.844005 4.416999 4.641248 31 C 3.696647 3.103812 2.557417 3.121889 3.619739 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582473 4.881409 5.917501 34 H 4.338356 2.647768 1.931233 2.503913 3.102230 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154708 5.766962 5.886564 4.952449 5.664191 37 H 8.592838 6.547695 6.816048 6.306844 7.048669 38 H 10.053750 8.333344 8.554991 8.272091 8.869210 39 H 8.586400 7.286720 6.950437 7.077779 7.223702 40 H 6.827695 5.151588 4.641302 4.617608 4.798629 41 H 3.987651 3.823204 2.730369 3.865653 3.818626 42 H 5.533647 6.119653 5.429922 6.168927 6.062171 43 H 5.039564 5.061268 4.689256 5.087833 5.352313 44 H 2.734933 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054652 4.216480 2.778105 2.167473 1.091061 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254687 5.767872 10.308138 6.777410 27 C 4.880027 7.248859 6.573118 10.557998 7.394239 28 C 6.129725 8.535386 7.921593 11.895706 8.771852 29 C 6.575767 8.987853 8.559758 12.934513 9.560391 30 C 5.868088 8.212970 7.964354 12.740876 9.099209 31 C 4.528523 6.854989 6.612105 11.494069 7.768917 32 H 6.749541 7.925228 7.022346 8.811702 7.094461 33 H 5.745171 7.656534 7.228625 11.258698 8.076336 34 H 2.469004 4.220073 3.205839 7.110682 3.805755 35 H 2.119847 4.263610 4.330991 9.801677 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821465 2.743587 2.723887 4.582665 2.157448 38 H 6.860637 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870403 4.631770 2.672966 3.401105 40 H 3.779349 4.020157 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805957 6.940206 42 H 7.639349 10.053362 9.635626 13.953606 10.630649 43 H 6.506934 8.764950 8.657313 13.625830 9.867032 44 H 3.398053 5.168773 5.020372 9.876420 6.134004 45 H 2.560497 3.945751 3.543680 8.122159 4.482045 46 H 2.769921 4.798407 4.201916 8.595178 5.103459 47 H 2.685977 4.466582 4.389348 9.435858 5.581479 48 H 3.436686 5.699919 5.408047 10.257093 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040897 9.082715 9.042490 7.942153 6.732839 27 C 8.717579 9.627871 9.390111 8.176977 7.091297 28 C 10.097753 11.009892 10.750475 9.516798 8.453488 29 C 10.848413 11.859586 11.726865 10.548799 9.404981 30 C 10.320810 11.430466 11.459395 10.376071 9.145193 31 C 8.966019 10.097973 10.185436 9.152730 7.891724 32 H 7.855114 8.292048 8.021445 7.269420 6.775231 33 H 9.084473 10.038630 10.092035 9.194100 8.147752 34 H 5.126709 6.014282 5.856836 4.743271 3.560544 35 H 6.797676 8.066558 8.396306 7.543775 6.170808 36 H 2.929199 4.245971 5.260070 5.268876 4.273234 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282442 9.078468 8.709052 7.443281 6.458501 42 H 11.925468 12.926082 12.765315 11.566998 10.444360 43 H 11.040939 12.202739 12.315652 11.279317 10.015977 44 H 7.088913 8.242561 8.555247 7.784622 6.554399 45 H 5.413238 6.510745 6.810514 6.097413 4.912164 46 H 6.457249 7.444827 7.323604 6.168208 4.937898 47 H 6.777361 7.933153 8.086288 7.122018 5.809913 48 H 7.837636 8.941628 8.944122 7.835747 6.553170 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656158 5.649889 6.484467 7.252513 7.258342 33 H 3.142403 3.628093 4.034509 4.052575 3.612984 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308594 8.324097 9.605184 10.027069 9.207986 37 H 8.336808 9.153529 10.518914 11.155224 10.503607 38 H 10.057923 10.648530 12.032132 12.851667 12.376150 39 H 8.168902 8.220476 9.508688 10.633685 10.601927 40 H 5.918594 6.161038 7.501567 8.503035 8.335589 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902327 4.955993 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319336 3.650765 4.733180 5.439849 5.223314 47 H 4.010576 4.727228 5.639680 5.964333 5.413316 48 H 2.673698 3.195871 3.932203 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436718 4.949139 4.921894 0.000000 35 H 2.822888 7.125385 4.809194 3.502663 0.000000 36 H 7.853013 8.730447 8.587275 5.259493 5.208007 37 H 9.127595 8.313447 9.264092 5.654015 6.806368 38 H 11.028573 9.041779 10.877269 7.036086 8.933870 39 H 9.453529 7.321960 9.464171 5.025972 8.083248 40 H 7.140071 6.421668 7.561843 2.777173 5.630803 41 H 3.363077 5.298595 4.172495 3.177009 4.518752 42 H 3.383904 8.037446 4.816947 6.932151 6.048094 43 H 2.131886 8.047874 4.133099 6.555889 4.557089 44 H 2.787652 5.156051 2.701675 3.637427 2.575941 45 H 4.093570 4.586325 3.795191 2.552132 3.022849 46 H 4.244918 7.387758 6.231211 2.675508 3.059592 47 H 4.434742 8.578294 6.847062 3.910604 2.518630 48 H 3.076742 7.890724 5.746375 3.774047 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317749 0.000000 38 H 4.710033 2.458078 0.000000 39 H 6.280593 4.949823 4.294459 0.000000 40 H 4.741470 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829780 10.121353 7.384087 5.482572 42 H 11.088492 12.237616 13.923254 11.611237 9.522308 43 H 9.710553 11.139530 13.116373 11.558377 9.249108 44 H 6.064547 7.097491 9.047521 8.299543 6.114887 45 H 4.854242 5.511545 7.326992 6.669350 4.602976 46 H 5.806718 6.889500 8.470136 6.394042 4.056484 47 H 5.354218 6.961463 8.863259 7.540228 5.150375 48 H 6.693294 8.112037 9.929967 8.103274 5.716623 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954645 4.498829 0.000000 45 H 4.572738 7.183110 6.061512 1.771511 0.000000 46 H 3.491739 6.394777 6.057141 4.763915 4.402876 47 H 4.895610 6.878815 5.992312 4.923307 4.823437 48 H 3.557414 5.140409 4.555970 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983995605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000012 0.000011 -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 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3072 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000250 -0.000000447 -0.000000496 2 9 0.000000110 0.000000060 -0.000000105 3 9 0.000000701 0.000000817 0.000000318 4 8 0.000000257 0.000000196 0.000000072 5 7 -0.000000192 0.000000327 0.000000458 6 7 -0.000000315 0.000000103 0.000000561 7 7 -0.000000249 0.000000411 0.000000745 8 7 -0.000000108 -0.000000172 -0.000000230 9 7 -0.000000403 -0.000000371 -0.000000032 10 6 -0.000000404 0.000000232 0.000000732 11 6 -0.000000428 0.000000061 0.000000516 12 6 -0.000000088 0.000000045 0.000000107 13 6 -0.000000065 0.000000066 0.000000054 14 6 0.000000190 0.000000042 -0.000000272 15 6 0.000000325 0.000000034 -0.000000381 16 6 0.000000154 -0.000000338 -0.000000252 17 6 -0.000000135 -0.000000598 -0.000000560 18 6 -0.000000047 -0.000000418 -0.000000267 19 6 -0.000000319 -0.000000388 -0.000000047 20 6 -0.000000220 -0.000000369 -0.000000340 21 6 -0.000000424 -0.000000589 -0.000000331 22 6 -0.000000574 -0.000000531 -0.000000207 23 6 -0.000000217 -0.000000428 -0.000000142 24 6 -0.000000144 -0.000000152 -0.000000217 25 6 -0.000000065 -0.000000160 -0.000000183 26 6 0.000000311 0.000000257 0.000000079 27 6 0.000000386 0.000000456 0.000000238 28 6 0.000000438 0.000000668 0.000000350 29 6 0.000000523 0.000000606 0.000000163 30 6 0.000000333 0.000000424 0.000000156 31 6 0.000000203 0.000000263 0.000000052 32 1 -0.000000429 0.000000316 0.000000863 33 1 -0.000000137 0.000000325 0.000000568 34 1 0.000000086 0.000000082 -0.000000003 35 1 0.000000126 -0.000000139 -0.000000252 36 1 -0.000000315 -0.000000717 -0.000000584 37 1 -0.000000475 -0.000000770 -0.000000349 38 1 -0.000000599 -0.000000735 -0.000000230 39 1 0.000000009 -0.000000021 -0.000000036 40 1 0.000000094 -0.000000045 -0.000000075 41 1 0.000000376 0.000000524 0.000000233 42 1 0.000000596 0.000000743 0.000000272 43 1 0.000000336 0.000000375 0.000000087 44 1 -0.000000200 -0.000000098 0.000000170 45 1 -0.000000270 -0.000000144 0.000000078 46 1 0.000000495 0.000000118 -0.000000326 47 1 0.000000496 -0.000000064 -0.000000581 48 1 0.000000527 0.000000142 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000060 Search for a local minimum. Step number 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 48 DE= 2.32D-11 DEPred=-1.50D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00261 0.00316 0.00353 0.00788 Eigenvalues --- 0.01001 0.01090 0.01422 0.01509 0.01658 Eigenvalues --- 0.01825 0.01931 0.02004 0.02123 0.02136 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02275 Eigenvalues --- 0.02295 0.02299 0.02312 0.02324 0.02327 Eigenvalues --- 0.02511 0.02564 0.02624 0.03262 0.03633 Eigenvalues --- 0.04370 0.04738 0.05067 0.05134 0.05449 Eigenvalues --- 0.05574 0.05634 0.05989 0.06609 0.06874 Eigenvalues --- 0.07330 0.08295 0.09008 0.09545 0.12718 Eigenvalues --- 0.15545 0.15750 0.15847 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16021 0.16033 0.16518 0.17437 0.17589 Eigenvalues --- 0.19233 0.19390 0.21137 0.22030 0.22291 Eigenvalues --- 0.22883 0.23022 0.23354 0.23573 0.23728 Eigenvalues --- 0.24100 0.24616 0.24931 0.24993 0.25048 Eigenvalues --- 0.25213 0.25422 0.25847 0.26001 0.26866 Eigenvalues --- 0.27905 0.29030 0.29528 0.30416 0.30922 Eigenvalues --- 0.32755 0.33818 0.34156 0.34569 0.34710 Eigenvalues --- 0.34730 0.34963 0.35058 0.35108 0.35477 Eigenvalues --- 0.35533 0.35564 0.35586 0.35594 0.35663 Eigenvalues --- 0.35817 0.35967 0.36067 0.36261 0.37209 Eigenvalues --- 0.39300 0.39592 0.40495 0.42466 0.42814 Eigenvalues --- 0.43425 0.44120 0.46094 0.46200 0.46714 Eigenvalues --- 0.47131 0.47247 0.47273 0.47861 0.48089 Eigenvalues --- 0.48511 0.48950 0.50225 0.51796 0.52425 Eigenvalues --- 0.53072 0.53946 0.55546 0.58227 0.59924 Eigenvalues --- 0.66082 0.68244 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.64877941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37941 0.62059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.543012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928308 6.666323 2 9 0 -2.012128 10.806855 2.820624 3 9 0 2.347939 9.408363 -0.072971 4 8 0 1.087464 8.426231 4.446923 5 7 0 1.127593 11.186089 5.097254 6 7 0 2.117626 10.906776 5.974741 7 7 0 2.737409 12.579398 4.591098 8 7 0 -0.487010 7.382606 6.488841 9 7 0 3.761057 4.252741 12.000347 10 6 0 3.055592 11.765465 5.631110 11 6 0 1.519786 12.182379 4.282823 12 6 0 -0.105043 10.428599 5.106127 13 6 0 -0.056470 9.192656 4.168624 14 6 0 -1.346572 8.331808 4.367056 15 6 0 -1.353515 7.107220 3.441435 16 6 0 -1.470717 7.876730 5.798016 17 6 0 -2.190347 7.236035 8.031311 18 6 0 -0.870740 7.019002 7.765153 19 6 0 2.981796 4.723977 11.286725 20 6 0 0.123783 6.437848 8.684454 21 6 0 -0.112227 6.381170 10.061851 22 6 0 0.818523 5.818594 10.917110 23 6 0 2.013404 5.306749 10.403148 24 6 0 2.264202 5.366763 9.030201 25 6 0 1.324710 5.928518 8.182364 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168258 9.311378 1.951946 28 6 0 1.265866 9.754705 0.644586 29 6 0 0.293967 10.539144 0.050134 30 6 0 -0.818773 10.888930 0.804412 31 6 0 -0.913279 10.444056 2.109434 32 1 0 4.001372 11.812105 6.152072 33 1 0 0.892577 12.581577 3.498828 34 1 0 0.947415 8.008162 5.317035 35 1 0 -2.208150 8.960398 4.132001 36 1 0 -2.740266 7.012014 8.932415 37 1 0 -1.024464 6.795849 10.475528 38 1 0 0.629880 5.780481 11.983612 39 1 0 3.192007 4.971246 8.633534 40 1 0 1.514402 5.970818 7.117114 41 1 0 1.950701 8.702593 2.383681 42 1 0 0.410671 10.865265 -0.976103 43 1 0 -1.614033 11.500564 0.395471 44 1 0 -0.926997 11.085911 4.822153 45 1 0 -0.255374 10.104997 6.135539 46 1 0 -0.463321 6.500793 3.615263 47 1 0 -2.237197 6.493040 3.627215 48 1 0 -1.365126 7.414033 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233166 4.794041 0.000000 5 N 5.467645 3.896756 5.601855 2.835728 0.000000 6 N 5.938894 5.197433 6.234830 3.090075 1.352097 7 N 7.652136 5.369786 5.653379 4.471231 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360038 9 N 9.344390 12.670966 13.203876 9.034397 10.132084 10 C 7.221286 5.873632 6.212346 4.052938 2.082753 11 C 6.630911 4.062575 5.230100 3.784505 1.345254 12 C 4.112720 3.000596 5.820744 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701197 3.808737 5.598846 2.951131 5.053197 16 C 1.736481 4.212318 7.169137 2.944774 4.265459 17 C 1.719293 6.319318 9.539101 5.000844 5.934673 18 C 2.540948 6.332375 8.803700 4.101890 5.336256 19 C 8.190419 11.559219 12.303981 8.004877 9.138189 20 C 3.986012 7.618060 9.511221 4.779018 6.035017 21 C 4.702221 8.696648 10.859601 6.094994 7.019375 22 C 6.074580 9.922118 11.662223 6.981076 7.923146 23 C 6.760692 10.195624 11.255409 6.787131 7.968928 24 C 6.291607 9.297335 9.960386 5.634846 7.115090 25 C 4.977276 7.980033 9.017033 4.499819 6.099083 26 C 5.267766 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827363 3.614604 2.347897 4.942246 5.156248 30 C 6.911635 2.344343 3.604156 4.792339 4.722831 31 C 5.598149 1.358265 4.058460 3.679462 3.693621 32 H 7.999938 6.947752 6.874807 4.781478 3.124604 33 H 6.828873 3.470866 4.994508 4.266587 2.134850 34 H 4.147476 4.777410 5.742316 0.975443 3.190609 35 H 2.841471 2.273222 6.216141 3.353443 4.124632 36 H 2.455449 7.230837 10.617406 6.063923 6.862339 37 H 4.426258 8.698345 11.378452 6.592606 7.268520 38 H 6.772888 10.779842 12.707260 8.000691 8.768708 39 H 7.115422 9.743063 9.808348 5.821833 7.442537 40 H 4.917054 7.367734 8.013041 3.652568 5.606114 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859226 4.504276 2.586739 5.984660 6.123934 43 H 7.343916 2.553640 4.504882 5.758809 5.451804 44 H 4.190481 2.293796 6.123856 3.357491 2.075344 45 H 3.522588 3.816733 6.768171 2.733659 2.039459 46 H 4.201003 4.644613 5.473593 2.608429 5.165201 47 H 3.440712 4.394342 6.573733 3.932241 5.958819 48 H 4.593724 3.480179 4.883793 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412278 6.403511 0.000000 9 N 9.126060 11.192767 7.630127 0.000000 10 C 1.317273 1.358438 5.700454 9.874506 0.000000 11 C 2.201627 1.317294 5.650802 11.289934 2.085760 12 C 2.433803 3.601489 3.366878 10.030863 3.471661 13 C 3.305596 4.410700 2.974063 10.015595 4.294548 14 C 4.606059 5.896705 2.478265 10.049566 5.724236 15 C 5.736121 6.928356 3.180149 10.371203 6.777473 16 C 4.699853 6.424957 1.299644 8.886713 5.969723 17 C 6.021831 8.041728 2.302619 7.750645 7.334615 18 C 5.220219 7.349243 1.381459 6.858761 6.519135 19 C 8.197009 10.324669 6.490040 1.156965 9.031831 20 C 5.593682 7.829767 2.467054 5.385128 6.804551 21 C 6.492906 8.744576 3.729577 4.826003 7.658797 22 C 7.211399 9.455635 4.874436 3.504826 8.265080 23 C 7.140165 9.337855 5.087539 2.591576 8.097747 24 C 6.328433 8.482433 4.253387 3.507619 7.288587 25 C 5.503214 7.689416 2.874844 4.829183 6.601121 26 C 4.050943 4.386442 4.434771 11.359027 4.682195 27 C 4.430516 4.484118 5.200335 11.544816 4.808411 28 C 5.519358 5.071419 6.546353 12.862772 5.666718 29 C 6.209819 5.545575 7.213224 13.940845 6.346474 30 C 5.946012 5.462885 6.687085 13.797203 6.251082 31 C 4.933669 4.903659 5.360352 12.570280 5.468113 32 H 2.097515 2.150111 6.315018 9.560547 1.080776 33 H 3.230456 2.143937 6.154082 12.242284 3.145044 34 H 3.194360 4.962587 1.955000 8.166176 4.319766 35 H 5.088852 6.145445 3.317595 10.940947 6.150017 36 H 6.893195 8.935756 3.344482 7.700195 8.190598 37 H 6.857808 9.067946 4.065319 5.629714 8.050610 38 H 8.037340 10.262370 5.831532 3.484041 9.058609 39 H 6.591964 8.627394 4.893826 3.489340 7.429304 40 H 5.102214 7.179822 2.528543 5.643155 6.177492 41 H 4.216870 4.530035 4.953497 10.749829 4.598669 42 H 7.157490 6.272615 8.286140 14.944524 7.173649 43 H 6.738406 6.140213 7.440223 14.700193 7.020505 44 H 3.260411 3.963807 4.084838 10.963418 4.120342 45 H 2.509947 4.179080 2.754975 9.207421 3.738194 46 H 5.625043 6.938759 3.005928 9.654467 6.645536 47 H 6.629964 7.919566 3.470357 10.540746 7.734835 48 H 6.094972 6.952547 4.187802 11.337921 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975872 2.527187 1.506703 2.481805 17 C 7.230668 4.806003 4.827230 3.916559 4.667316 18 C 6.670959 4.391135 4.280517 3.673818 4.351481 19 C 10.335369 8.959412 8.936862 8.923734 9.274876 20 C 7.370401 5.364968 5.292842 4.938517 5.488143 21 C 8.349530 6.398511 6.529754 6.144858 6.774795 22 C 9.219723 7.474801 7.595523 7.342145 7.890755 23 C 9.218260 7.666785 7.632427 7.541540 7.939980 24 C 8.339326 6.828899 6.607412 6.601067 6.881232 25 C 7.372601 5.635438 5.354658 5.241004 5.571233 26 C 3.312732 2.514789 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535294 3.621697 3.665546 28 C 4.381192 4.715811 3.805695 4.765108 4.657542 29 C 4.703033 5.072918 4.347160 5.118547 5.098355 30 C 4.386481 4.384754 3.844005 4.416999 4.641246 31 C 3.696646 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221270 6.625652 7.626159 33 H 1.080463 2.866002 3.582472 4.881408 5.917500 34 H 4.338351 2.647767 1.931232 2.503914 3.102233 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154718 5.766970 5.886567 4.952448 5.664186 37 H 8.592875 6.547723 6.816065 6.306850 7.048666 38 H 10.053775 8.333362 8.555002 8.272095 8.869210 39 H 8.586352 7.286689 6.950419 7.077776 7.223714 40 H 6.827644 5.151552 4.641280 4.617604 4.798643 41 H 3.987648 3.823204 2.730369 3.865652 3.818625 42 H 5.533646 6.119654 5.429922 6.168927 6.062169 43 H 5.039564 5.061269 4.689257 5.087833 5.352312 44 H 2.734934 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398620 22 C 5.973413 4.403439 3.772191 2.452458 2.418862 23 C 6.320691 5.198007 4.267214 1.434613 2.793557 24 C 5.540448 4.933048 3.762724 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767872 10.308135 6.777410 27 C 4.880027 7.248859 6.573118 10.557995 7.394238 28 C 6.129725 8.535386 7.921593 11.895703 8.771851 29 C 6.575767 8.987855 8.559758 12.934511 9.560391 30 C 5.868089 8.212973 7.964356 12.740873 9.099209 31 C 4.528525 6.854992 6.612107 11.494066 7.768917 32 H 6.749541 7.925235 7.022346 8.811683 7.094456 33 H 5.745173 7.656543 7.228627 11.258687 8.076334 34 H 2.469005 4.220074 3.205840 7.110680 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821469 2.743582 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870407 4.631771 2.672967 3.401105 40 H 3.779347 4.020161 2.684688 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805953 6.940204 42 H 7.639349 10.053363 9.635627 13.953603 10.630648 43 H 6.506936 8.764953 8.657315 13.625828 9.867033 44 H 3.398056 5.168781 5.020374 9.876414 6.134003 45 H 2.560499 3.945759 3.543682 8.122153 4.482043 46 H 2.769921 4.798404 4.201919 8.595186 5.103464 47 H 2.685976 4.466575 4.389347 9.435865 5.581481 48 H 3.436686 5.699916 5.408048 10.257100 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082722 9.042488 7.942142 6.732828 27 C 8.717587 9.627877 9.390108 8.176965 7.091285 28 C 10.097760 11.009897 10.750473 9.516787 8.453477 29 C 10.848420 11.859592 11.726863 10.548789 9.404971 30 C 10.320818 11.430473 11.459394 10.376062 9.145184 31 C 8.966028 10.097979 10.185435 9.152720 7.891714 32 H 7.855135 8.292062 8.021430 7.269376 6.775190 33 H 9.084490 10.038642 10.092027 9.194073 8.147726 34 H 5.126717 6.014288 5.856835 4.743260 3.560531 35 H 6.797678 8.066560 8.396306 7.543772 6.170805 36 H 2.929194 4.245968 5.260073 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282449 9.078474 8.709049 7.443270 6.458489 42 H 11.925475 12.926088 12.765313 11.566988 10.444350 43 H 11.040948 12.202746 12.315651 11.279307 10.015968 44 H 7.088926 8.242571 8.555243 7.784604 6.554380 45 H 5.413253 6.510755 6.810509 6.097392 4.912142 46 H 6.457250 7.444830 7.323612 6.168221 4.937911 47 H 6.777355 7.933150 8.086294 7.122032 5.809927 48 H 7.837636 8.941631 8.944128 7.835756 6.553178 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649887 6.484465 7.252512 7.258341 33 H 3.142401 3.628091 4.034506 4.052574 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308596 8.324097 9.605184 10.027071 9.207989 37 H 8.336825 9.153544 10.518929 11.155239 10.503624 38 H 10.057934 10.648540 12.032143 12.851678 12.376161 39 H 8.168885 8.220458 9.508670 10.633668 10.601910 40 H 5.918573 6.161016 7.501546 8.503016 8.335571 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319333 3.650762 4.733176 5.439845 5.223311 47 H 4.010575 4.727227 5.639680 5.964332 5.413316 48 H 2.673699 3.195872 3.932203 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949134 4.921891 0.000000 35 H 2.822890 7.125383 4.809195 3.502663 0.000000 36 H 7.853016 8.730457 8.587285 5.259495 5.208006 37 H 9.127612 8.313491 9.264126 5.654031 6.806374 38 H 11.028584 9.041810 10.877292 7.036096 8.933873 39 H 9.453512 7.321891 9.464128 5.025954 8.083243 40 H 7.140053 6.421602 7.561799 2.777145 5.630798 41 H 3.363077 5.298593 4.172492 3.177008 4.518752 42 H 3.383904 8.037445 4.816946 6.932151 6.048096 43 H 2.131886 8.047874 4.133098 6.555889 4.557091 44 H 2.787653 5.156051 2.701677 3.637426 2.575940 45 H 4.093570 4.586326 3.795192 2.552131 3.022847 46 H 4.244915 7.387755 6.231207 2.675512 3.059592 47 H 4.434742 8.578292 6.847061 3.910606 2.518631 48 H 3.076740 7.890723 5.746374 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317737 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280600 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829794 10.121363 7.384068 5.482549 42 H 11.088493 12.237631 13.923265 11.611219 9.522290 43 H 9.710557 11.139546 13.116384 11.558361 9.249092 44 H 6.064556 7.097519 9.047538 8.299515 6.114855 45 H 4.854251 5.511576 7.327011 6.669319 4.602938 46 H 5.806715 6.889498 8.470136 6.394058 4.056504 47 H 5.354209 6.961451 8.863252 7.540248 5.150399 48 H 6.693290 8.112036 9.929968 8.103286 5.716636 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394773 6.057137 4.763915 4.402876 47 H 4.895609 6.878815 5.992312 4.923308 4.823436 48 H 3.557416 5.140408 4.555968 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985346732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 -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 3.22D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000000513 -0.000000513 2 9 0.000000100 0.000000044 -0.000000044 3 9 0.000000638 0.000000846 0.000000370 4 8 0.000000164 0.000000205 0.000000060 5 7 -0.000000353 0.000000164 0.000000324 6 7 -0.000000183 0.000000033 0.000000693 7 7 -0.000000453 0.000000246 0.000000830 8 7 0.000000069 -0.000000227 -0.000000284 9 7 -0.000000443 -0.000000350 -0.000000066 10 6 -0.000000382 0.000000395 0.000000609 11 6 -0.000000049 0.000000430 0.000000496 12 6 -0.000000259 -0.000000090 0.000000129 13 6 0.000000105 0.000000095 0.000000033 14 6 0.000000182 -0.000000071 -0.000000195 15 6 0.000000412 0.000000049 -0.000000387 16 6 -0.000000171 -0.000000148 -0.000000428 17 6 -0.000000167 -0.000000554 -0.000000544 18 6 -0.000000257 -0.000000441 -0.000000085 19 6 -0.000000172 -0.000000487 0.000000084 20 6 -0.000000200 -0.000000371 -0.000000307 21 6 -0.000000369 -0.000000569 -0.000000296 22 6 -0.000000491 -0.000000522 -0.000000220 23 6 -0.000000408 -0.000000323 -0.000000203 24 6 -0.000000136 -0.000000201 -0.000000204 25 6 -0.000000067 -0.000000220 -0.000000146 26 6 0.000000211 0.000000295 0.000000111 27 6 0.000000410 0.000000480 0.000000183 28 6 0.000000496 0.000000664 0.000000241 29 6 0.000000492 0.000000612 0.000000234 30 6 0.000000372 0.000000399 0.000000115 31 6 0.000000224 0.000000262 0.000000022 32 1 -0.000000473 0.000000303 0.000000866 33 1 -0.000000181 0.000000257 0.000000566 34 1 0.000000077 0.000000073 0.000000039 35 1 0.000000138 -0.000000127 -0.000000285 36 1 -0.000000277 -0.000000725 -0.000000587 37 1 -0.000000474 -0.000000691 -0.000000373 38 1 -0.000000549 -0.000000692 -0.000000259 39 1 -0.000000025 -0.000000083 -0.000000029 40 1 0.000000054 -0.000000081 -0.000000162 41 1 0.000000396 0.000000518 0.000000242 42 1 0.000000598 0.000000737 0.000000283 43 1 0.000000351 0.000000358 0.000000084 44 1 -0.000000191 -0.000000055 0.000000129 45 1 -0.000000249 -0.000000139 0.000000134 46 1 0.000000473 0.000000117 -0.000000336 47 1 0.000000467 -0.000000069 -0.000000572 48 1 0.000000528 0.000000165 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000362 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 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 49 DE= -2.59D-11 DEPred=-2.54D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00293 0.00326 0.00447 0.00787 Eigenvalues --- 0.01005 0.01089 0.01430 0.01457 0.01653 Eigenvalues --- 0.01824 0.01931 0.02008 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02293 0.02300 0.02310 0.02320 0.02327 Eigenvalues --- 0.02510 0.02564 0.02624 0.03261 0.03636 Eigenvalues --- 0.04321 0.04732 0.04987 0.05127 0.05436 Eigenvalues --- 0.05554 0.05630 0.05994 0.06588 0.06801 Eigenvalues --- 0.07304 0.08296 0.08999 0.09514 0.12690 Eigenvalues --- 0.15473 0.15707 0.15846 0.15942 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16032 0.16513 0.17271 0.17607 Eigenvalues --- 0.19151 0.19323 0.21138 0.22028 0.22196 Eigenvalues --- 0.22702 0.23029 0.23313 0.23557 0.23695 Eigenvalues --- 0.24052 0.24616 0.24902 0.24993 0.25032 Eigenvalues --- 0.25184 0.25377 0.25813 0.25863 0.26671 Eigenvalues --- 0.27770 0.28989 0.29527 0.30377 0.30928 Eigenvalues --- 0.32735 0.33733 0.34128 0.34563 0.34652 Eigenvalues --- 0.34727 0.34912 0.34983 0.35082 0.35473 Eigenvalues --- 0.35533 0.35563 0.35587 0.35590 0.35656 Eigenvalues --- 0.35809 0.35941 0.36063 0.36234 0.37103 Eigenvalues --- 0.39313 0.39540 0.40321 0.42443 0.42810 Eigenvalues --- 0.43421 0.44051 0.45822 0.46096 0.46712 Eigenvalues --- 0.47093 0.47255 0.47271 0.47804 0.48080 Eigenvalues --- 0.48465 0.48866 0.50107 0.51805 0.52410 Eigenvalues --- 0.53068 0.53948 0.55483 0.58280 0.59901 Eigenvalues --- 0.65705 0.68332 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.94253400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12048893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 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2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00000 0.00000 1.22825 D6 -0.88293 0.00000 0.00000 0.00000 0.00000 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00000 0.00000 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.985125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973625 7.928317 6.666324 2 9 0 -2.012130 10.806847 2.820622 3 9 0 2.347947 9.408375 -0.072968 4 8 0 1.087468 8.426235 4.446925 5 7 0 1.127584 11.186095 5.097253 6 7 0 2.117619 10.906788 5.974740 7 7 0 2.737390 12.579419 4.591101 8 7 0 -0.487008 7.382600 6.488838 9 7 0 3.761049 4.252721 12.000344 10 6 0 3.055579 11.765485 5.631111 11 6 0 1.519770 12.182391 4.282826 12 6 0 -0.105047 10.428598 5.106127 13 6 0 -0.056468 9.192655 4.168624 14 6 0 -1.346567 8.331802 4.367054 15 6 0 -1.353501 7.107213 3.441435 16 6 0 -1.470714 7.876727 5.798014 17 6 0 -2.190342 7.236045 8.031314 18 6 0 -0.870736 7.019004 7.765153 19 6 0 2.981790 4.723961 11.286723 20 6 0 0.123784 6.437846 8.684453 21 6 0 -0.112209 6.381203 10.061855 22 6 0 0.818539 5.818623 10.917114 23 6 0 2.013400 5.306737 10.403146 24 6 0 2.264181 5.366716 9.030194 25 6 0 1.324692 5.928476 8.182358 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168263 9.311383 1.951948 28 6 0 1.265871 9.754712 0.644588 29 6 0 0.293970 10.539147 0.050135 30 6 0 -0.818773 10.888928 0.804412 31 6 0 -0.913279 10.444053 2.109434 32 1 0 4.001359 11.812132 6.152073 33 1 0 0.892558 12.581584 3.498830 34 1 0 0.947419 8.008162 5.317035 35 1 0 -2.208146 8.960388 4.131994 36 1 0 -2.740260 7.012029 8.932420 37 1 0 -1.024430 6.795915 10.475534 38 1 0 0.629909 5.780537 11.983619 39 1 0 3.191972 4.971168 8.633524 40 1 0 1.514371 5.970749 7.117105 41 1 0 1.950707 8.702601 2.383684 42 1 0 0.410674 10.865269 -0.976102 43 1 0 -1.614034 11.500560 0.395470 44 1 0 -0.927005 11.085905 4.822153 45 1 0 -0.255376 10.104996 6.135539 46 1 0 -0.463307 6.500789 3.615267 47 1 0 -2.237183 6.493031 3.627212 48 1 0 -1.365109 7.414024 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898962 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794042 0.000000 5 N 5.467633 3.896753 5.601853 2.835730 0.000000 6 N 5.938884 5.197430 6.234827 3.090077 1.352097 7 N 7.652123 5.369781 5.653382 4.471237 2.188382 8 N 2.551974 5.244738 7.429538 2.781646 4.360044 9 N 9.344389 12.670970 13.203882 9.034401 10.132101 10 C 7.221275 5.873628 6.212345 4.052943 2.082753 11 C 6.630897 4.062570 5.230103 3.784510 1.345254 12 C 4.112707 3.000595 5.820744 2.422003 1.446810 13 C 4.043126 2.871819 4.880455 1.404792 2.497625 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701206 3.808739 5.598847 2.951129 5.053196 16 C 1.736481 4.212315 7.169138 2.944774 4.265458 17 C 1.719293 6.319311 9.539101 5.000843 5.934664 18 C 2.540948 6.332371 8.803701 4.101890 5.336256 19 C 8.190418 11.559222 12.303986 8.004881 9.138205 20 C 3.986012 7.618059 9.511223 4.779019 6.035022 21 C 4.702221 8.696636 10.859593 6.094983 7.019355 22 C 6.074580 9.922109 11.662217 6.981067 7.923133 23 C 6.760690 10.195625 11.255413 6.787134 7.968941 24 C 6.291605 9.297346 9.960401 5.634861 7.115128 25 C 4.977274 7.980044 9.017048 4.499837 6.099121 26 C 5.267762 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648571 3.661850 28 C 7.587513 4.072764 1.343772 4.031681 4.679125 29 C 7.827360 3.614604 2.347897 4.942247 5.156244 30 C 6.911630 2.344343 3.604156 4.792339 4.722828 31 C 5.598143 1.358265 4.058460 3.679462 3.693618 32 H 7.999929 6.947748 6.874805 4.781483 3.124603 33 H 6.828856 3.470860 4.994513 4.266592 2.134850 34 H 4.147474 4.777410 5.742317 0.975443 3.190614 35 H 2.841471 2.273221 6.216139 3.353442 4.124633 36 H 2.455450 7.230829 10.617407 6.063921 6.862328 37 H 4.426260 8.698322 11.378434 6.592585 7.268476 38 H 6.772890 10.779827 12.707248 8.000677 8.768681 39 H 7.115419 9.743083 9.808373 5.821858 7.442595 40 H 4.917050 7.367755 8.013068 3.652604 5.606178 41 H 6.571877 4.508087 2.586707 2.253559 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123931 43 H 7.343910 2.553641 4.504882 5.758809 5.451800 44 H 4.190463 2.293795 6.123857 3.357491 2.075344 45 H 3.522575 3.816733 6.768170 2.733658 2.039459 46 H 4.201010 4.644616 5.473598 2.608429 5.165202 47 H 3.440726 4.394343 6.573733 3.932240 5.958819 48 H 4.593732 3.480183 4.883791 3.354572 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412287 6.403520 0.000000 9 N 9.126082 11.192795 7.630127 0.000000 10 C 1.317273 1.358438 5.700464 9.874535 0.000000 11 C 2.201627 1.317294 5.650808 11.289955 2.085760 12 C 2.433804 3.601489 3.366881 10.030872 3.471661 13 C 3.305596 4.410702 2.974064 10.015600 4.294549 14 C 4.606061 5.896707 2.478265 10.049566 5.724239 15 C 5.736121 6.928359 3.180144 10.371195 6.777475 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021825 8.041719 2.302619 7.750644 7.334608 18 C 5.220222 7.349245 1.381459 6.858761 6.519139 19 C 8.197030 10.324694 6.490040 1.156965 9.031858 20 C 5.593690 7.829776 2.467053 5.385128 6.804562 21 C 6.492886 8.744555 3.729573 4.826004 7.658777 22 C 7.211386 9.455622 4.874433 3.504826 8.265067 23 C 7.140183 9.337876 5.087539 2.591577 8.097770 24 C 6.328481 8.482485 4.253389 3.507619 7.288643 25 C 5.503263 7.689465 2.874847 4.829183 6.601174 26 C 4.050941 4.386443 4.434772 11.359031 4.682195 27 C 4.430514 4.484121 5.200337 11.544820 4.808411 28 C 5.519355 5.071420 6.546355 12.862777 5.666716 29 C 6.209815 5.545573 7.213225 13.940850 6.346470 30 C 5.946008 5.462881 6.687085 13.797207 6.251078 31 C 4.933666 4.903656 5.360353 12.570284 5.468110 32 H 2.097514 2.150111 6.315029 9.560582 1.080776 33 H 3.230456 2.143937 6.154087 12.242302 3.145044 34 H 3.194367 4.962596 1.955002 8.166179 4.319775 35 H 5.088854 6.145445 3.317596 10.940949 6.150018 36 H 6.893186 8.935744 3.344482 7.700192 8.190588 37 H 6.857762 9.067897 4.065313 5.629716 8.050561 38 H 8.037310 10.262338 5.831529 3.484041 9.058578 39 H 6.592037 8.627474 4.893830 3.489340 7.429390 40 H 5.102292 7.179901 2.528549 5.643156 6.177577 41 H 4.216869 4.530041 4.953499 10.749834 4.598672 42 H 7.157485 6.272612 8.286141 14.944529 7.173644 43 H 6.738402 6.140208 7.440223 14.700197 7.020499 44 H 3.260411 3.963806 4.084838 10.963425 4.120341 45 H 2.509947 4.179079 2.754979 9.207428 3.738194 46 H 5.625044 6.938764 3.005921 9.654455 6.645540 47 H 6.629966 7.919569 3.470353 10.540736 7.734837 48 H 6.094970 6.952548 4.187797 11.337912 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975870 2.527187 1.506703 2.481805 17 C 7.230659 4.805993 4.827227 3.916560 4.667321 18 C 6.670959 4.391131 4.280516 3.673817 4.351480 19 C 10.335388 8.959420 8.936866 8.923733 9.274868 20 C 7.370407 5.364969 5.292843 4.938516 5.488139 21 C 8.349510 6.398492 6.529743 6.144854 6.774796 22 C 9.219709 7.474787 7.595515 7.342141 7.890754 23 C 9.218276 7.666791 7.632430 7.541539 7.939972 24 C 8.339369 6.828923 6.607427 6.601069 6.881220 25 C 7.372642 5.635464 5.354674 5.241006 5.571220 26 C 3.312733 2.514788 1.525449 2.537097 3.000097 27 C 3.714732 3.580271 2.535294 3.621697 3.665547 28 C 4.381194 4.715811 3.805695 4.765108 4.657544 29 C 4.703031 5.072917 4.347159 5.118547 5.098357 30 C 4.386478 4.384754 3.844005 4.416999 4.641249 31 C 3.696644 3.103812 2.557417 3.121889 3.619740 32 H 3.128811 4.457660 5.221272 6.625655 7.626162 33 H 1.080463 2.866002 3.582473 4.881408 5.917501 34 H 4.338359 2.647768 1.931233 2.503913 3.102228 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154706 5.766959 5.886563 4.952449 5.664192 37 H 8.592829 6.547685 6.816042 6.306842 7.048670 38 H 10.053745 8.333338 8.554988 8.272090 8.869211 39 H 8.586418 7.286728 6.950442 7.077780 7.223698 40 H 6.827712 5.151598 4.641309 4.617609 4.798624 41 H 3.987653 3.823204 2.730369 3.865652 3.818625 42 H 5.533644 6.119653 5.429922 6.168927 6.062172 43 H 5.039559 5.061268 4.689257 5.087833 5.352315 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177412 46 H 6.054653 4.216480 2.778105 2.167474 1.091061 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158734 3.753400 2.486608 3.719396 1.397762 26 C 3.869807 6.254686 5.767872 10.308139 6.777411 27 C 4.880027 7.248858 6.573118 10.557999 7.394240 28 C 6.129725 8.535385 7.921593 11.895708 8.771853 29 C 6.575766 8.987853 8.559758 12.934515 9.560392 30 C 5.868087 8.212970 7.964354 12.740877 9.099209 31 C 4.528523 6.854988 6.612105 11.494070 7.768917 32 H 6.749544 7.925230 7.022351 8.811715 7.094469 33 H 5.745170 7.656531 7.228625 11.258704 8.076337 34 H 2.469004 4.220073 3.205839 7.110683 3.805755 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743588 2.723886 4.582665 2.157448 38 H 6.860637 5.068830 4.645556 2.670835 3.401869 39 H 6.182477 5.870402 4.631770 2.672966 3.401105 40 H 3.779349 4.020155 2.684686 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053361 9.635627 13.953607 10.630649 43 H 6.506934 8.764949 8.657313 13.625831 9.867032 44 H 3.398051 5.168767 5.020369 9.876420 6.134002 45 H 2.560498 3.945749 3.543679 8.122159 4.482044 46 H 2.769921 4.798408 4.201916 8.595175 5.103458 47 H 2.685977 4.466584 4.389349 9.435857 5.581478 48 H 3.436686 5.699920 5.408047 10.257091 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040895 9.082714 9.042491 7.942156 6.732842 27 C 8.717578 9.627870 9.390112 8.176980 7.091301 28 C 10.097751 11.009890 10.750476 9.516802 8.453491 29 C 10.848410 11.859584 11.726866 10.548803 9.404984 30 C 10.320807 11.430465 11.459396 10.376075 9.145196 31 C 8.966017 10.097971 10.185437 9.152733 7.891727 32 H 7.855114 8.292050 8.021456 7.269439 6.775249 33 H 9.084469 10.038628 10.092040 9.194110 8.147762 34 H 5.126707 6.014281 5.856837 4.743274 3.560548 35 H 6.797675 8.066558 8.396306 7.543776 6.170809 36 H 2.929200 4.245971 5.260070 5.268875 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282441 9.078467 8.709053 7.443285 6.458505 42 H 11.925466 12.926080 12.765316 11.567002 10.444364 43 H 11.040937 12.202738 12.315653 11.279320 10.015980 44 H 7.088906 8.242556 8.555247 7.784626 6.554402 45 H 5.413232 6.510740 6.810514 6.097417 4.912168 46 H 6.457249 7.444826 7.323601 6.168204 4.937894 47 H 6.777363 7.933154 8.086287 7.122014 5.809908 48 H 7.837635 8.941628 8.944120 7.835744 6.553167 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484463 7.252508 7.258337 33 H 3.142403 3.628095 4.034510 4.052574 3.612981 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089307 36 H 7.308593 8.324096 9.605184 10.027068 9.207985 37 H 8.336803 9.153525 10.518910 11.155219 10.503602 38 H 10.057919 10.648527 12.032129 12.851664 12.376147 39 H 8.168908 8.220482 9.508694 10.633691 10.601932 40 H 5.918600 6.161045 7.501573 8.503041 8.335594 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319337 3.650766 4.733181 5.439851 5.223316 47 H 4.010576 4.727228 5.639680 5.964333 5.413317 48 H 2.673698 3.195870 3.932203 4.244272 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949143 4.921897 0.000000 35 H 2.822888 7.125385 4.809192 3.502663 0.000000 36 H 7.853011 8.730449 8.587270 5.259493 5.208007 37 H 9.127590 8.313441 9.264082 5.654012 6.806366 38 H 11.028569 9.041777 10.877264 7.036083 8.933869 39 H 9.453534 7.321987 9.464187 5.025978 8.083250 40 H 7.140077 6.421693 7.561859 2.777182 5.630804 41 H 3.363077 5.298595 4.172498 3.177009 4.518751 42 H 3.383904 8.037440 4.816946 6.932151 6.048094 43 H 2.131886 8.047869 4.133094 6.555889 4.557089 44 H 2.787653 5.156051 2.701675 3.637427 2.575940 45 H 4.093570 4.586325 3.795191 2.552131 3.022851 46 H 4.244919 7.387759 6.231212 2.675507 3.059592 47 H 4.434743 8.578296 6.847061 3.910603 2.518630 48 H 3.076743 7.890723 5.746374 3.774045 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317753 0.000000 38 H 4.710034 2.458079 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829776 10.121350 7.384094 5.482580 42 H 11.088491 12.237611 13.923251 11.611243 9.522314 43 H 9.710552 11.139525 13.116369 11.558382 9.249113 44 H 6.064541 7.097480 9.047514 8.299550 6.114895 45 H 4.854239 5.511535 7.326985 6.669357 4.602985 46 H 5.806720 6.889501 8.470135 6.394037 4.056478 47 H 5.354221 6.961467 8.863262 7.540222 5.150368 48 H 6.693296 8.112038 9.929967 8.103270 5.716619 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491739 6.394779 6.057143 4.763915 4.402875 47 H 4.895609 6.878815 5.992313 4.923306 4.823438 48 H 3.557412 5.140410 4.555972 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983224930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000012 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 3.77D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000315 -0.000000446 -0.000000462 2 9 0.000000094 0.000000065 -0.000000095 3 9 0.000000698 0.000000817 0.000000318 4 8 0.000000284 0.000000189 0.000000090 5 7 -0.000000234 0.000000271 0.000000507 6 7 -0.000000378 0.000000181 0.000000414 7 7 -0.000000111 0.000000427 0.000000756 8 7 -0.000000133 -0.000000126 -0.000000298 9 7 -0.000000420 -0.000000361 -0.000000048 10 6 -0.000000362 0.000000247 0.000000786 11 6 -0.000000523 -0.000000056 0.000000605 12 6 -0.000000017 0.000000082 0.000000098 13 6 -0.000000099 0.000000085 0.000000085 14 6 0.000000193 0.000000050 -0.000000299 15 6 0.000000315 0.000000025 -0.000000383 16 6 0.000000289 -0.000000420 -0.000000120 17 6 -0.000000212 -0.000000578 -0.000000521 18 6 -0.000000024 -0.000000376 -0.000000449 19 6 -0.000000371 -0.000000356 -0.000000094 20 6 -0.000000211 -0.000000386 -0.000000276 21 6 -0.000000411 -0.000000604 -0.000000297 22 6 -0.000000556 -0.000000540 -0.000000234 23 6 -0.000000206 -0.000000437 -0.000000118 24 6 -0.000000128 -0.000000159 -0.000000160 25 6 -0.000000041 -0.000000158 -0.000000214 26 6 0.000000323 0.000000244 0.000000075 27 6 0.000000383 0.000000458 0.000000237 28 6 0.000000415 0.000000678 0.000000356 29 6 0.000000530 0.000000593 0.000000166 30 6 0.000000344 0.000000419 0.000000147 31 6 0.000000225 0.000000258 0.000000039 32 1 -0.000000419 0.000000323 0.000000861 33 1 -0.000000158 0.000000355 0.000000530 34 1 0.000000080 0.000000086 -0.000000007 35 1 0.000000110 -0.000000134 -0.000000252 36 1 -0.000000329 -0.000000716 -0.000000581 37 1 -0.000000463 -0.000000784 -0.000000352 38 1 -0.000000600 -0.000000740 -0.000000239 39 1 0.000000011 -0.000000017 -0.000000037 40 1 0.000000098 -0.000000044 -0.000000063 41 1 0.000000375 0.000000533 0.000000236 42 1 0.000000594 0.000000744 0.000000278 43 1 0.000000332 0.000000377 0.000000087 44 1 -0.000000200 -0.000000100 0.000000166 45 1 -0.000000280 -0.000000161 0.000000043 46 1 0.000000490 0.000000124 -0.000000325 47 1 0.000000495 -0.000000066 -0.000000582 48 1 0.000000526 0.000000135 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000367 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 0.000000069 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 50 DE= 3.23D-11 DEPred=-9.99D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00262 0.00318 0.00353 0.00789 Eigenvalues --- 0.01001 0.01090 0.01421 0.01518 0.01659 Eigenvalues --- 0.01825 0.01931 0.02004 0.02123 0.02136 Eigenvalues --- 0.02177 0.02189 0.02219 0.02225 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02275 Eigenvalues --- 0.02295 0.02299 0.02313 0.02324 0.02328 Eigenvalues --- 0.02511 0.02565 0.02624 0.03262 0.03634 Eigenvalues --- 0.04371 0.04739 0.05089 0.05134 0.05451 Eigenvalues --- 0.05578 0.05636 0.05990 0.06614 0.06874 Eigenvalues --- 0.07335 0.08295 0.09005 0.09546 0.12720 Eigenvalues --- 0.15550 0.15751 0.15845 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16033 0.16526 0.17441 0.17592 Eigenvalues --- 0.19231 0.19397 0.21146 0.22031 0.22291 Eigenvalues --- 0.22877 0.23025 0.23344 0.23575 0.23773 Eigenvalues --- 0.24093 0.24618 0.24939 0.24993 0.25054 Eigenvalues --- 0.25219 0.25421 0.25849 0.26063 0.26865 Eigenvalues --- 0.27905 0.29037 0.29527 0.30413 0.30933 Eigenvalues --- 0.32764 0.33834 0.34164 0.34570 0.34716 Eigenvalues --- 0.34731 0.34967 0.35061 0.35104 0.35477 Eigenvalues --- 0.35533 0.35564 0.35588 0.35596 0.35664 Eigenvalues --- 0.35816 0.35961 0.36068 0.36266 0.37220 Eigenvalues --- 0.39302 0.39598 0.40509 0.42475 0.42815 Eigenvalues --- 0.43422 0.44125 0.46094 0.46213 0.46712 Eigenvalues --- 0.47136 0.47264 0.47277 0.47862 0.48096 Eigenvalues --- 0.48505 0.48947 0.50223 0.51808 0.52421 Eigenvalues --- 0.53074 0.53942 0.55562 0.58491 0.59951 Eigenvalues --- 0.66102 0.68349 1.30241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.26009825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31009 0.68991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 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 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.712075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928311 6.666323 2 9 0 -2.012129 10.806853 2.820624 3 9 0 2.347941 9.408367 -0.072970 4 8 0 1.087465 8.426232 4.446924 5 7 0 1.127590 11.186091 5.097254 6 7 0 2.117625 10.906780 5.974740 7 7 0 2.737403 12.579405 4.591098 8 7 0 -0.487010 7.382604 6.488840 9 7 0 3.761055 4.252735 12.000346 10 6 0 3.055588 11.765472 5.631109 11 6 0 1.519780 12.182383 4.282824 12 6 0 -0.105044 10.428599 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346571 8.331806 4.367056 15 6 0 -1.353511 7.107218 3.441435 16 6 0 -1.470716 7.876729 5.798016 17 6 0 -2.190345 7.236038 8.031312 18 6 0 -0.870739 7.019002 7.765153 19 6 0 2.981794 4.723972 11.286724 20 6 0 0.123783 6.437847 8.684454 21 6 0 -0.112222 6.381180 10.061852 22 6 0 0.818528 5.818603 10.917112 23 6 0 2.013403 5.306745 10.403148 24 6 0 2.264195 5.366748 9.030199 25 6 0 1.324704 5.928505 8.182362 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168260 9.311379 1.951947 28 6 0 1.265867 9.754707 0.644587 29 6 0 0.293968 10.539145 0.050135 30 6 0 -0.818773 10.888930 0.804412 31 6 0 -0.913279 10.444055 2.109435 32 1 0 4.001368 11.812114 6.152070 33 1 0 0.892570 12.581579 3.498828 34 1 0 0.947417 8.008162 5.317035 35 1 0 -2.208149 8.960394 4.131999 36 1 0 -2.740265 7.012018 8.932417 37 1 0 -1.024454 6.795870 10.475530 38 1 0 0.629889 5.780499 11.983615 39 1 0 3.191996 4.971222 8.633531 40 1 0 1.514392 5.970796 7.117111 41 1 0 1.950703 8.702595 2.383682 42 1 0 0.410672 10.865266 -0.976102 43 1 0 -1.614033 11.500564 0.395471 44 1 0 -0.927000 11.085908 4.822154 45 1 0 -0.255374 10.104996 6.135539 46 1 0 -0.463316 6.500792 3.615264 47 1 0 -2.237192 6.493037 3.627214 48 1 0 -1.365121 7.414030 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233166 4.794041 0.000000 5 N 5.467642 3.896755 5.601854 2.835729 0.000000 6 N 5.938891 5.197432 6.234829 3.090076 1.352097 7 N 7.652132 5.369783 5.653379 4.471233 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360041 9 N 9.344390 12.670968 13.203878 9.034398 10.132090 10 C 7.221283 5.873630 6.212345 4.052940 2.082753 11 C 6.630907 4.062572 5.230101 3.784507 1.345254 12 C 4.112716 3.000596 5.820744 2.422003 1.446810 13 C 4.043129 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701200 3.808738 5.598846 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265459 17 C 1.719293 6.319316 9.539101 5.000844 5.934670 18 C 2.540948 6.332374 8.803700 4.101890 5.336256 19 C 8.190419 11.559220 12.303982 8.004879 9.138195 20 C 3.986012 7.618060 9.511222 4.779018 6.035019 21 C 4.702221 8.696644 10.859599 6.094990 7.019369 22 C 6.074580 9.922115 11.662221 6.981073 7.923143 23 C 6.760691 10.195624 11.255410 6.787132 7.968932 24 C 6.291606 9.297339 9.960390 5.634851 7.115102 25 C 4.977275 7.980036 9.017038 4.499825 6.099095 26 C 5.267765 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722829 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999936 6.947750 6.874806 4.781480 3.124604 33 H 6.828867 3.470862 4.994510 4.266588 2.134850 34 H 4.147476 4.777410 5.742316 0.975443 3.190611 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455449 7.230835 10.617406 6.063923 6.862336 37 H 4.426259 8.698338 11.378447 6.592600 7.268507 38 H 6.772889 10.779838 12.707257 8.000687 8.768700 39 H 7.115421 9.743069 9.808356 5.821841 7.442555 40 H 4.917053 7.367741 8.013050 3.652579 5.606134 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123933 43 H 7.343914 2.553640 4.504882 5.758809 5.451802 44 H 4.190474 2.293796 6.123857 3.357491 2.075344 45 H 3.522585 3.816733 6.768170 2.733658 2.039459 46 H 4.201005 4.644614 5.473594 2.608429 5.165201 47 H 3.440717 4.394343 6.573733 3.932241 5.958819 48 H 4.593727 3.480180 4.883792 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403515 0.000000 9 N 9.126068 11.192777 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874517 0.000000 11 C 2.201627 1.317294 5.650804 11.289942 2.085760 12 C 2.433804 3.601489 3.366879 10.030866 3.471661 13 C 3.305596 4.410700 2.974063 10.015597 4.294548 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736121 6.928357 3.180147 10.371201 6.777474 16 C 4.699855 6.424957 1.299645 8.886713 5.969724 17 C 6.021831 8.041725 2.302619 7.750645 7.334614 18 C 5.220221 7.349244 1.381459 6.858761 6.519138 19 C 8.197017 10.324678 6.490040 1.156965 9.031841 20 C 5.593686 7.829771 2.467054 5.385128 6.804556 21 C 6.492901 8.744570 3.729576 4.826004 7.658792 22 C 7.211396 9.455632 4.874435 3.504826 8.265077 23 C 7.140172 9.337863 5.087539 2.591577 8.097756 24 C 6.328449 8.482450 4.253388 3.507619 7.288606 25 C 5.503230 7.689432 2.874844 4.829183 6.601139 26 C 4.050942 4.386442 4.434771 11.359028 4.682194 27 C 4.430515 4.484119 5.200336 11.544817 4.808411 28 C 5.519357 5.071418 6.546354 12.862773 5.666717 29 C 6.209817 5.545573 7.213224 13.940847 6.346471 30 C 5.946010 5.462882 6.687085 13.797204 6.251080 31 C 4.933668 4.903657 5.360352 12.570281 5.468111 32 H 2.097514 2.150111 6.315023 9.560560 1.080776 33 H 3.230457 2.143937 6.154084 12.242290 3.145044 34 H 3.194363 4.962590 1.955001 8.166177 4.319769 35 H 5.088853 6.145444 3.317596 10.940948 6.150017 36 H 6.893193 8.935753 3.344482 7.700194 8.190596 37 H 6.857795 9.067932 4.065317 5.629715 8.050596 38 H 8.037331 10.262361 5.831531 3.484041 9.058601 39 H 6.591988 8.627420 4.893828 3.489340 7.429332 40 H 5.102239 7.179848 2.528545 5.643156 6.177520 41 H 4.216870 4.530037 4.953498 10.749831 4.598670 42 H 7.157487 6.272612 8.286141 14.944526 7.173646 43 H 6.738404 6.140209 7.440223 14.700194 7.020501 44 H 3.260411 3.963807 4.084837 10.963419 4.120342 45 H 2.509947 4.179080 2.754976 9.207422 3.738194 46 H 5.625044 6.938760 3.005926 9.654464 6.645538 47 H 6.629965 7.919567 3.470356 10.540743 7.734836 48 H 6.094971 6.952547 4.187800 11.337919 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481805 17 C 7.230666 4.805999 4.827229 3.916559 4.667318 18 C 6.670959 4.391133 4.280517 3.673818 4.351481 19 C 10.335376 8.959415 8.936863 8.923733 9.274874 20 C 7.370404 5.364968 5.292842 4.938517 5.488141 21 C 8.349524 6.398504 6.529751 6.144857 6.774795 22 C 9.219719 7.474796 7.595521 7.342144 7.890755 23 C 9.218266 7.666787 7.632428 7.541539 7.939978 24 C 8.339340 6.828906 6.607417 6.601068 6.881229 25 C 7.372614 5.635445 5.354663 5.241005 5.571229 26 C 3.312732 2.514789 1.525449 2.537097 3.000096 27 C 3.714730 3.580271 2.535294 3.621697 3.665546 28 C 4.381192 4.715811 3.805695 4.765108 4.657542 29 C 4.703031 5.072918 4.347160 5.118547 5.098356 30 C 4.386479 4.384754 3.844005 4.416999 4.641247 31 C 3.696644 3.103813 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221271 6.625653 7.626160 33 H 1.080463 2.866002 3.582472 4.881408 5.917500 34 H 4.338354 2.647767 1.931233 2.503914 3.102231 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154714 5.766966 5.886566 4.952448 5.664188 37 H 8.592861 6.547711 6.816058 6.306847 7.048667 38 H 10.053766 8.333354 8.554997 8.272094 8.869210 39 H 8.586373 7.286701 6.950426 7.077777 7.223709 40 H 6.827666 5.151566 4.641289 4.617606 4.798637 41 H 3.987650 3.823204 2.730369 3.865652 3.818625 42 H 5.533644 6.119654 5.429922 6.168927 6.062170 43 H 5.039561 5.061269 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198007 4.267213 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767872 10.308137 6.777410 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129725 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987854 8.559758 12.934512 9.560391 30 C 5.868088 8.212972 7.964355 12.740874 9.099209 31 C 4.528524 6.854991 6.612106 11.494068 7.768917 32 H 6.749542 7.925235 7.022349 8.811695 7.094462 33 H 5.745172 7.656539 7.228627 11.258693 8.076335 34 H 2.469005 4.220074 3.205840 7.110681 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821468 2.743584 2.723887 4.582665 2.157448 38 H 6.860638 5.068828 4.645556 2.670836 3.401869 39 H 6.182476 5.870405 4.631771 2.672967 3.401105 40 H 3.779348 4.020159 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305176 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953605 10.630649 43 H 6.506935 8.764952 8.657314 13.625829 9.867033 44 H 3.398053 5.168775 5.020372 9.876415 6.134002 45 H 2.560499 3.945756 3.543681 8.122154 4.482043 46 H 2.769921 4.798405 4.201918 8.595183 5.103462 47 H 2.685976 4.466578 4.389348 9.435863 5.581480 48 H 3.436686 5.699917 5.408048 10.257097 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040902 9.082719 9.042489 7.942147 6.732832 27 C 8.717584 9.627875 9.390110 8.176970 7.091290 28 C 10.097758 11.009895 10.750474 9.516792 8.453481 29 C 10.848417 11.859590 11.726864 10.548793 9.404975 30 C 10.320815 11.430470 11.459394 10.376066 9.145188 31 C 8.966024 10.097977 10.185435 9.152724 7.891718 32 H 7.855130 8.292061 8.021440 7.269397 6.775210 33 H 9.084483 10.038638 10.092032 9.194085 8.147738 34 H 5.126714 6.014286 5.856835 4.743264 3.560537 35 H 6.797677 8.066559 8.396306 7.543773 6.170806 36 H 2.929196 4.245970 5.260072 5.268880 4.273237 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282447 9.078472 8.709050 7.443275 6.458494 42 H 11.925472 12.926086 12.765314 11.566992 10.444355 43 H 11.040944 12.202743 12.315651 11.279311 10.015972 44 H 7.088919 8.242565 8.555243 7.784610 6.554386 45 H 5.413246 6.510750 6.810510 6.097399 4.912149 46 H 6.457250 7.444829 7.323609 6.168216 4.937906 47 H 6.777358 7.933151 8.086292 7.122026 5.809921 48 H 7.837636 8.941630 8.944126 7.835752 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484463 7.252509 7.258338 33 H 3.142401 3.628092 4.034507 4.052573 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986157 5.041295 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207987 37 H 8.336818 9.153538 10.518923 11.155233 10.503617 38 H 10.057929 10.648536 12.032139 12.851673 12.376157 39 H 8.168892 8.220465 9.508677 10.633675 10.601917 40 H 5.918581 6.161025 7.501555 8.503024 8.335579 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650763 4.733177 5.439846 5.223312 47 H 4.010576 4.727227 5.639680 5.964333 5.413317 48 H 2.673699 3.195871 3.932203 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949138 4.921893 0.000000 35 H 2.822889 7.125384 4.809193 3.502663 0.000000 36 H 7.853015 8.730456 8.587280 5.259495 5.208006 37 H 9.127605 8.313477 9.264113 5.654025 6.806371 38 H 11.028579 9.041802 10.877284 7.036092 8.933872 39 H 9.453519 7.321922 9.464147 5.025962 8.083245 40 H 7.140060 6.421632 7.561818 2.777156 5.630800 41 H 3.363077 5.298593 4.172495 3.177008 4.518751 42 H 3.383904 8.037442 4.816945 6.932151 6.048095 43 H 2.131886 8.047871 4.133095 6.555889 4.557090 44 H 2.787653 5.156051 2.701676 3.637426 2.575940 45 H 4.093570 4.586325 3.795192 2.552130 3.022849 46 H 4.244916 7.387756 6.231209 2.675510 3.059592 47 H 4.434743 8.578294 6.847060 3.910605 2.518631 48 H 3.076741 7.890723 5.746373 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317742 0.000000 38 H 4.710030 2.458078 0.000000 39 H 6.280597 4.949823 4.294459 0.000000 40 H 4.741475 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829788 10.121359 7.384076 5.482558 42 H 11.088493 12.237625 13.923261 11.611227 9.522297 43 H 9.710555 11.139539 13.116379 11.558367 9.249099 44 H 6.064550 7.097506 9.047530 8.299525 6.114867 45 H 4.854247 5.511563 7.327002 6.669330 4.602952 46 H 5.806717 6.889499 8.470136 6.394052 4.056496 47 H 5.354213 6.961456 8.863255 7.540240 5.150389 48 H 6.693292 8.112037 9.929968 8.103281 5.716631 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763915 4.402876 47 H 4.895609 6.878815 5.992313 4.923307 4.823437 48 H 3.557415 5.140408 4.555970 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984443134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 -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 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1102 310. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000132 -0.000000470 -0.000000500 2 9 0.000000105 0.000000041 -0.000000063 3 9 0.000000651 0.000000846 0.000000357 4 8 0.000000168 0.000000197 0.000000100 5 7 -0.000000223 0.000000163 0.000000419 6 7 -0.000000336 0.000000145 0.000000454 7 7 -0.000000283 0.000000404 0.000000771 8 7 -0.000000033 -0.000000218 -0.000000249 9 7 -0.000000334 -0.000000420 0.000000032 10 6 -0.000000379 0.000000247 0.000000781 11 6 -0.000000326 0.000000174 0.000000583 12 6 -0.000000123 0.000000005 0.000000141 13 6 0.000000063 0.000000110 0.000000027 14 6 0.000000169 -0.000000047 -0.000000256 15 6 0.000000403 0.000000043 -0.000000386 16 6 0.000000059 -0.000000269 -0.000000278 17 6 -0.000000195 -0.000000553 -0.000000486 18 6 -0.000000117 -0.000000387 -0.000000352 19 6 -0.000000633 -0.000000205 -0.000000329 20 6 -0.000000192 -0.000000387 -0.000000279 21 6 -0.000000360 -0.000000558 -0.000000284 22 6 -0.000000278 -0.000000602 -0.000000278 23 6 -0.000000213 -0.000000438 -0.000000077 24 6 -0.000000174 -0.000000234 0.000000039 25 6 -0.000000049 -0.000000238 -0.000000152 26 6 0.000000258 0.000000272 0.000000082 27 6 0.000000373 0.000000488 0.000000219 28 6 0.000000495 0.000000646 0.000000290 29 6 0.000000505 0.000000611 0.000000203 30 6 0.000000348 0.000000406 0.000000124 31 6 0.000000235 0.000000243 0.000000070 32 1 -0.000000437 0.000000327 0.000000863 33 1 -0.000000173 0.000000299 0.000000536 34 1 0.000000077 0.000000084 0.000000010 35 1 0.000000124 -0.000000127 -0.000000282 36 1 -0.000000304 -0.000000721 -0.000000573 37 1 -0.000000465 -0.000000688 -0.000000368 38 1 -0.000000566 -0.000000671 -0.000000293 39 1 -0.000000081 -0.000000066 -0.000000034 40 1 0.000000042 -0.000000090 -0.000000126 41 1 0.000000384 0.000000534 0.000000233 42 1 0.000000598 0.000000742 0.000000274 43 1 0.000000342 0.000000365 0.000000079 44 1 -0.000000194 -0.000000070 0.000000131 45 1 -0.000000262 -0.000000146 0.000000087 46 1 0.000000466 0.000000125 -0.000000334 47 1 0.000000470 -0.000000070 -0.000000574 48 1 0.000000527 0.000000156 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000359 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 0.000000053 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 51 DE= -6.50D-11 DEPred=-2.71D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00294 0.00327 0.00507 0.00787 Eigenvalues --- 0.01008 0.01089 0.01427 0.01462 0.01652 Eigenvalues --- 0.01824 0.01931 0.02009 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02223 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02292 0.02301 0.02310 0.02322 0.02328 Eigenvalues --- 0.02511 0.02568 0.02624 0.03262 0.03636 Eigenvalues --- 0.04306 0.04734 0.04986 0.05127 0.05434 Eigenvalues --- 0.05550 0.05629 0.05998 0.06587 0.06785 Eigenvalues --- 0.07306 0.08296 0.08989 0.09507 0.12679 Eigenvalues --- 0.15461 0.15685 0.15842 0.15930 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16018 0.16032 0.16501 0.17242 0.17615 Eigenvalues --- 0.19128 0.19312 0.21161 0.22027 0.22157 Eigenvalues --- 0.22663 0.23032 0.23324 0.23564 0.23700 Eigenvalues --- 0.24046 0.24618 0.24897 0.24993 0.25033 Eigenvalues --- 0.25183 0.25365 0.25810 0.25858 0.26624 Eigenvalues --- 0.27767 0.28986 0.29527 0.30379 0.30934 Eigenvalues --- 0.32740 0.33701 0.34119 0.34563 0.34640 Eigenvalues --- 0.34727 0.34904 0.34981 0.35084 0.35473 Eigenvalues --- 0.35533 0.35562 0.35586 0.35588 0.35656 Eigenvalues --- 0.35805 0.35940 0.36061 0.36225 0.37079 Eigenvalues --- 0.39331 0.39544 0.40396 0.42463 0.42812 Eigenvalues --- 0.43414 0.44018 0.45734 0.46097 0.46713 Eigenvalues --- 0.47097 0.47262 0.47267 0.47771 0.48084 Eigenvalues --- 0.48450 0.48849 0.50090 0.51797 0.52403 Eigenvalues --- 0.53070 0.53941 0.55492 0.58576 0.59897 Eigenvalues --- 0.65652 0.68311 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.00399212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03319925D-03 Skip linear search -- no minimum in search direction. 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 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.872690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973620 7.928325 6.666326 2 9 0 -2.012132 10.806841 2.820620 3 9 0 2.347952 9.408382 -0.072965 4 8 0 1.087471 8.426238 4.446927 5 7 0 1.127578 11.186098 5.097254 6 7 0 2.117614 10.906795 5.974741 7 7 0 2.737379 12.579429 4.591106 8 7 0 -0.487006 7.382596 6.488836 9 7 0 3.761044 4.252707 12.000341 10 6 0 3.055570 11.765495 5.631115 11 6 0 1.519761 12.182397 4.282828 12 6 0 -0.105051 10.428598 5.106126 13 6 0 -0.056467 9.192655 4.168623 14 6 0 -1.346564 8.331798 4.367052 15 6 0 -1.353494 7.107209 3.441435 16 6 0 -1.470711 7.876726 5.798014 17 6 0 -2.190337 7.236054 8.031316 18 6 0 -0.870734 7.019005 7.765153 19 6 0 2.981786 4.723950 11.286720 20 6 0 0.123785 6.437845 8.684453 21 6 0 -0.112198 6.381222 10.061856 22 6 0 0.818548 5.818639 10.917115 23 6 0 2.013398 5.306730 10.403145 24 6 0 2.264170 5.366689 9.030190 25 6 0 1.324683 5.928453 8.182355 26 6 0 0.058025 9.654070 2.719147 27 6 0 1.168267 9.311387 1.951949 28 6 0 1.265875 9.754716 0.644589 29 6 0 0.293972 10.539148 0.050135 30 6 0 -0.818773 10.888925 0.804410 31 6 0 -0.913279 10.444050 2.109433 32 1 0 4.001349 11.812145 6.152078 33 1 0 0.892548 12.581589 3.498832 34 1 0 0.947421 8.008163 5.317035 35 1 0 -2.208145 8.960382 4.131991 36 1 0 -2.740254 7.012042 8.932424 37 1 0 -1.024410 6.795953 10.475538 38 1 0 0.629926 5.780569 11.983622 39 1 0 3.191951 4.971122 8.633518 40 1 0 1.514353 5.970710 7.117099 41 1 0 1.950712 8.702607 2.383686 42 1 0 0.410676 10.865270 -0.976101 43 1 0 -1.614036 11.500554 0.395468 44 1 0 -0.927010 11.085903 4.822151 45 1 0 -0.255380 10.104996 6.135538 46 1 0 -0.463298 6.500786 3.615270 47 1 0 -2.237174 6.493025 3.627211 48 1 0 -1.365099 7.414018 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898956 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654687 4.233165 4.794043 0.000000 5 N 5.467623 3.896753 5.601852 2.835730 0.000000 6 N 5.938874 5.197430 6.234826 3.090077 1.352097 7 N 7.652112 5.369781 5.653384 4.471240 2.188382 8 N 2.551974 5.244738 7.429538 2.781647 4.360047 9 N 9.344388 12.670972 13.203884 9.034402 10.132111 10 C 7.221265 5.873628 6.212345 4.052944 2.082753 11 C 6.630887 4.062570 5.230105 3.784513 1.345254 12 C 4.112698 3.000595 5.820743 2.422003 1.446810 13 C 4.043122 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993371 5.875563 2.437176 3.847285 15 C 3.701212 3.808740 5.598849 2.951128 5.053196 16 C 1.736481 4.212314 7.169139 2.944774 4.265456 17 C 1.719293 6.319307 9.539102 5.000841 5.934656 18 C 2.540948 6.332369 8.803701 4.101889 5.336254 19 C 8.190417 11.559223 12.303987 8.004882 9.138213 20 C 3.986012 7.618058 9.511224 4.779019 6.035024 21 C 4.702222 8.696629 10.859588 6.094976 7.019342 22 C 6.074580 9.922104 11.662212 6.981062 7.923125 23 C 6.760690 10.195627 11.255414 6.787135 7.968948 24 C 6.291604 9.297353 9.960408 5.634870 7.115149 25 C 4.977272 7.980051 9.017056 4.499847 6.099142 26 C 5.267759 2.371651 3.619395 2.356385 3.024309 27 C 6.425997 3.620209 2.345494 2.648571 3.661850 28 C 7.587512 4.072764 1.343772 4.031681 4.679124 29 C 7.827358 3.614604 2.347897 4.942247 5.156244 30 C 6.911626 2.344343 3.604156 4.792339 4.722827 31 C 5.598138 1.358265 4.058460 3.679462 3.693618 32 H 7.999919 6.947748 6.874806 4.781485 3.124603 33 H 6.828846 3.470860 4.994515 4.266594 2.134850 34 H 4.147472 4.777410 5.742317 0.975443 3.190616 35 H 2.841470 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230824 10.617407 6.063919 6.862318 37 H 4.426260 8.698310 11.378424 6.592573 7.268450 38 H 6.772890 10.779819 12.707240 8.000668 8.768664 39 H 7.115418 9.743094 9.808387 5.821873 7.442629 40 H 4.917048 7.367768 8.013083 3.652624 5.606215 41 H 6.571877 4.508087 2.586707 2.253559 3.769446 42 H 8.859221 4.504276 2.586739 5.984660 6.123930 43 H 7.343906 2.553641 4.504882 5.758809 5.451800 44 H 4.190453 2.293795 6.123856 3.357491 2.075344 45 H 3.522564 3.816733 6.768170 2.733657 2.039458 46 H 4.201015 4.644617 5.473602 2.608428 5.165202 47 H 3.440736 4.394343 6.573735 3.932240 5.958819 48 H 4.593738 3.480184 4.883792 3.354570 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412291 6.403524 0.000000 9 N 9.126094 11.192809 7.630126 0.000000 10 C 1.317273 1.358438 5.700468 9.874549 0.000000 11 C 2.201627 1.317294 5.650812 11.289966 2.085760 12 C 2.433803 3.601489 3.366884 10.030878 3.471661 13 C 3.305595 4.410704 2.974066 10.015602 4.294550 14 C 4.606061 5.896708 2.478264 10.049565 5.724239 15 C 5.736121 6.928361 3.180141 10.371188 6.777475 16 C 4.699854 6.424957 1.299645 8.886712 5.969724 17 C 6.021817 8.041710 2.302619 7.750643 7.334600 18 C 5.220220 7.349243 1.381459 6.858760 6.519137 19 C 8.197041 10.324706 6.490039 1.156965 9.031870 20 C 5.593693 7.829778 2.467053 5.385127 6.804564 21 C 6.492871 8.744540 3.729571 4.826003 7.658761 22 C 7.211377 9.455612 4.874432 3.504826 8.265057 23 C 7.140192 9.337885 5.087539 2.591577 8.097780 24 C 6.328508 8.482513 4.253390 3.507619 7.288673 25 C 5.503288 7.689491 2.874848 4.829183 6.601202 26 C 4.050941 4.386445 4.434773 11.359033 4.682195 27 C 4.430513 4.484124 5.200337 11.544822 4.808412 28 C 5.519354 5.071422 6.546355 12.862779 5.666717 29 C 6.209814 5.545575 7.213225 13.940852 6.346470 30 C 5.946008 5.462882 6.687085 13.797209 6.251079 31 C 4.933666 4.903657 5.360353 12.570286 5.468110 32 H 2.097515 2.150111 6.315033 9.560598 1.080776 33 H 3.230456 2.143937 6.154090 12.242312 3.145044 34 H 3.194369 4.962600 1.955002 8.166181 4.319778 35 H 5.088854 6.145445 3.317597 10.940949 6.150019 36 H 6.893176 8.935733 3.344482 7.700190 8.190577 37 H 6.857733 9.067866 4.065309 5.629716 8.050529 38 H 8.037291 10.262318 5.831527 3.484041 9.058556 39 H 6.592078 8.627518 4.893832 3.489339 7.429437 40 H 5.102336 7.179945 2.528552 5.643156 6.177623 41 H 4.216868 4.530044 4.953500 10.749836 4.598673 42 H 7.157484 6.272614 8.286142 14.944531 7.173645 43 H 6.738401 6.140209 7.440223 14.700200 7.020500 44 H 3.260410 3.963805 4.084841 10.963432 4.120341 45 H 2.509947 4.179079 2.754983 9.207435 3.738194 46 H 5.625044 6.938767 3.005916 9.654447 6.645541 47 H 6.629965 7.919570 3.470350 10.540729 7.734838 48 H 6.094969 6.952549 4.187794 11.337905 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975868 2.527186 1.506703 2.481806 17 C 7.230650 4.805986 4.827224 3.916560 4.667324 18 C 6.670957 4.391130 4.280515 3.673817 4.351479 19 C 10.335398 8.959426 8.936868 8.923732 9.274862 20 C 7.370409 5.364970 5.292843 4.938515 5.488136 21 C 8.349496 6.398482 6.529736 6.144852 6.774795 22 C 9.219701 7.474781 7.595510 7.342139 7.890752 23 C 9.218283 7.666796 7.632431 7.541538 7.939967 24 C 8.339392 6.828939 6.607435 6.601070 6.881212 25 C 7.372665 5.635479 5.354683 5.241008 5.571213 26 C 3.312735 2.514788 1.525448 2.537097 3.000097 27 C 3.714734 3.580270 2.535294 3.621697 3.665548 28 C 4.381196 4.715810 3.805695 4.765109 4.657545 29 C 4.703033 5.072917 4.347159 5.118547 5.098359 30 C 4.386479 4.384753 3.844005 4.416999 4.641250 31 C 3.696645 3.103812 2.557417 3.121889 3.619741 32 H 3.128811 4.457660 5.221273 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881409 5.917503 34 H 4.338362 2.647770 1.931233 2.503912 3.102226 35 H 4.929647 2.743649 2.164489 1.092104 2.154425 36 H 8.154695 5.766950 5.886560 4.952449 5.664197 37 H 8.592801 6.547665 6.816030 6.306837 7.048672 38 H 10.053728 8.333326 8.554980 8.272087 8.869210 39 H 8.586455 7.286752 6.950456 7.077782 7.223687 40 H 6.827750 5.151626 4.641327 4.617612 4.798612 41 H 3.987656 3.823204 2.730369 3.865653 3.818626 42 H 5.533646 6.119653 5.429922 6.168927 6.062173 43 H 5.039560 5.061268 4.689256 5.087833 5.352316 44 H 2.734932 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054656 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028612 2.501398 3.717470 1.398619 22 C 5.973410 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933042 3.762724 2.453572 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869807 6.254684 5.767871 10.308141 6.777411 27 C 4.880028 7.248858 6.573118 10.558001 7.394240 28 C 6.129725 8.535385 7.921593 11.895710 8.771853 29 C 6.575766 8.987851 8.559757 12.934516 9.560392 30 C 5.868087 8.212967 7.964353 12.740879 9.099209 31 C 4.528522 6.854985 6.612103 11.494072 7.768917 32 H 6.749543 7.925221 7.022350 8.811729 7.094472 33 H 5.745169 7.656523 7.228623 11.258713 8.076339 34 H 2.469004 4.220071 3.205839 7.110685 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596955 2.931538 37 H 4.821461 2.743591 2.723886 4.582665 2.157448 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182479 5.870400 4.631770 2.672966 3.401105 40 H 3.779351 4.020152 2.684686 4.592767 2.146740 41 H 4.903657 7.155054 6.305177 9.805960 6.940207 42 H 7.639348 10.053360 9.635626 13.953609 10.630649 43 H 6.506933 8.764946 8.657311 13.625833 9.867032 44 H 3.398049 5.168760 5.020367 9.876426 6.134003 45 H 2.560496 3.945740 3.543676 8.122166 4.482045 46 H 2.769921 4.798411 4.201914 8.595167 5.103454 47 H 2.685978 4.466591 4.389349 9.435850 5.581476 48 H 3.436686 5.699923 5.408045 10.257085 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040888 9.082709 9.042492 7.942164 6.732851 27 C 8.717572 9.627865 9.390113 8.176988 7.091309 28 C 10.097745 11.009886 10.750478 9.516810 8.453499 29 C 10.848405 11.859580 11.726868 10.548810 9.404992 30 C 10.320801 11.430460 11.459397 10.376082 9.145204 31 C 8.966010 10.097966 10.185438 9.152740 7.891734 32 H 7.855098 8.292039 8.021468 7.269472 6.775279 33 H 9.084457 10.038620 10.092047 9.194131 8.147782 34 H 5.126700 6.014276 5.856838 4.743283 3.560558 35 H 6.797674 8.066556 8.396307 7.543778 6.170811 36 H 2.929203 4.245973 5.260068 5.268871 4.273229 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282435 9.078462 8.709054 7.443294 6.458514 42 H 11.925460 12.926076 12.765317 11.567009 10.444371 43 H 11.040931 12.202733 12.315654 11.279327 10.015987 44 H 7.088896 8.242550 8.555252 7.784641 6.554417 45 H 5.413221 6.510734 6.810519 6.097433 4.912186 46 H 6.457247 7.444823 7.323594 6.168194 4.937884 47 H 6.777366 7.933155 8.086281 7.122002 5.809897 48 H 7.837634 8.941625 8.944115 7.835736 6.553160 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649888 6.484464 7.252508 7.258337 33 H 3.142405 3.628098 4.034512 4.052576 3.612982 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041293 4.089306 36 H 7.308590 8.324095 9.605183 10.027067 9.207982 37 H 8.336791 9.153513 10.518899 11.155207 10.503590 38 H 10.057911 10.648519 12.032121 12.851656 12.376139 39 H 8.168921 8.220496 9.508707 10.633704 10.601944 40 H 5.918615 6.161061 7.501588 8.503054 8.335607 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319339 3.650769 4.733185 5.439854 5.223319 47 H 4.010576 4.727229 5.639682 5.964334 5.413317 48 H 2.673699 3.195870 3.932204 4.244273 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949146 4.921900 0.000000 35 H 2.822887 7.125386 4.809192 3.502663 0.000000 36 H 7.853008 8.730437 8.587260 5.259491 5.208007 37 H 9.127578 8.313407 9.264056 5.654000 6.806362 38 H 11.028561 9.041754 10.877247 7.036076 8.933867 39 H 9.453546 7.322039 9.464220 5.025991 8.083253 40 H 7.140090 6.421742 7.561892 2.777203 5.630808 41 H 3.363076 5.298596 4.172501 3.177009 4.518751 42 H 3.383904 8.037440 4.816948 6.932151 6.048093 43 H 2.131886 8.047869 4.133095 6.555889 4.557087 44 H 2.787652 5.156050 2.701674 3.637428 2.575940 45 H 4.093570 4.586325 3.795191 2.552133 3.022852 46 H 4.244921 7.387760 6.231215 2.675503 3.059592 47 H 4.434743 8.578296 6.847062 3.910601 2.518630 48 H 3.076744 7.890723 5.746377 3.774042 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317761 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280586 4.949823 4.294459 0.000000 40 H 4.741462 4.290158 4.949890 2.472456 0.000000 41 H 8.230987 8.829765 10.121342 7.384108 5.482597 42 H 11.088490 12.237600 13.923243 11.611255 9.522327 43 H 9.710548 11.139513 13.116361 11.558394 9.249126 44 H 6.064532 7.097460 9.047502 8.299572 6.114919 45 H 4.854229 5.511512 7.326972 6.669382 4.603014 46 H 5.806724 6.889502 8.470134 6.394023 4.056463 47 H 5.354228 6.961476 8.863266 7.540206 5.150349 48 H 6.693300 8.112039 9.929965 8.103260 5.716609 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572738 7.183109 6.061513 1.771511 0.000000 46 H 3.491742 6.394782 6.057145 4.763915 4.402875 47 H 4.895610 6.878817 5.992313 4.923306 4.823437 48 H 3.557412 5.140411 4.555975 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982919428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 0.000010 -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 3.77D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1221 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000295 -0.000000441 -0.000000459 2 9 0.000000074 0.000000079 -0.000000112 3 9 0.000000719 0.000000803 0.000000308 4 8 0.000000328 0.000000191 0.000000068 5 7 -0.000000248 0.000000343 0.000000505 6 7 -0.000000328 0.000000109 0.000000531 7 7 -0.000000138 0.000000406 0.000000752 8 7 -0.000000164 -0.000000098 -0.000000342 9 7 -0.000000419 -0.000000364 -0.000000044 10 6 -0.000000379 0.000000297 0.000000714 11 6 -0.000000482 -0.000000038 0.000000545 12 6 -0.000000042 0.000000072 0.000000083 13 6 -0.000000155 0.000000049 0.000000117 14 6 0.000000188 0.000000077 -0.000000292 15 6 0.000000275 0.000000014 -0.000000394 16 6 0.000000279 -0.000000396 -0.000000183 17 6 -0.000000183 -0.000000599 -0.000000535 18 6 -0.000000088 -0.000000385 -0.000000329 19 6 -0.000000315 -0.000000381 -0.000000055 20 6 -0.000000249 -0.000000365 -0.000000316 21 6 -0.000000409 -0.000000627 -0.000000203 22 6 -0.000000628 -0.000000516 -0.000000216 23 6 -0.000000218 -0.000000437 -0.000000106 24 6 -0.000000113 -0.000000155 -0.000000216 25 6 0.000000025 -0.000000173 -0.000000236 26 6 0.000000327 0.000000236 0.000000092 27 6 0.000000403 0.000000442 0.000000229 28 6 0.000000374 0.000000718 0.000000341 29 6 0.000000523 0.000000582 0.000000180 30 6 0.000000356 0.000000414 0.000000161 31 6 0.000000224 0.000000287 -0.000000032 32 1 -0.000000433 0.000000312 0.000000860 33 1 -0.000000135 0.000000358 0.000000561 34 1 0.000000084 0.000000085 -0.000000012 35 1 0.000000119 -0.000000145 -0.000000229 36 1 -0.000000324 -0.000000711 -0.000000597 37 1 -0.000000464 -0.000000790 -0.000000348 38 1 -0.000000610 -0.000000738 -0.000000248 39 1 0.000000026 -0.000000015 -0.000000052 40 1 0.000000111 -0.000000043 -0.000000080 41 1 0.000000387 0.000000518 0.000000248 42 1 0.000000592 0.000000740 0.000000291 43 1 0.000000339 0.000000373 0.000000096 44 1 -0.000000192 -0.000000112 0.000000193 45 1 -0.000000289 -0.000000164 0.000000053 46 1 0.000000510 0.000000115 -0.000000320 47 1 0.000000513 -0.000000055 -0.000000584 48 1 0.000000524 0.000000129 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000368 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 0.000000080 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 52 DE= 6.18D-11 DEPred=-1.87D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00264 0.00320 0.00359 0.00788 Eigenvalues --- 0.01001 0.01091 0.01418 0.01529 0.01662 Eigenvalues --- 0.01825 0.01931 0.02003 0.02123 0.02136 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02314 0.02324 0.02329 Eigenvalues --- 0.02511 0.02569 0.02624 0.03261 0.03636 Eigenvalues --- 0.04370 0.04739 0.05111 0.05140 0.05452 Eigenvalues --- 0.05581 0.05636 0.05992 0.06622 0.06878 Eigenvalues --- 0.07351 0.08296 0.08991 0.09548 0.12720 Eigenvalues --- 0.15549 0.15752 0.15842 0.15962 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16022 0.16034 0.16517 0.17465 0.17589 Eigenvalues --- 0.19234 0.19385 0.21171 0.22031 0.22294 Eigenvalues --- 0.22905 0.23037 0.23343 0.23577 0.23751 Eigenvalues --- 0.24097 0.24619 0.24937 0.24995 0.25050 Eigenvalues --- 0.25217 0.25418 0.25850 0.26103 0.26853 Eigenvalues --- 0.27949 0.29054 0.29528 0.30422 0.30935 Eigenvalues --- 0.32773 0.33862 0.34175 0.34569 0.34719 Eigenvalues --- 0.34731 0.34966 0.35064 0.35107 0.35477 Eigenvalues --- 0.35533 0.35565 0.35589 0.35598 0.35662 Eigenvalues --- 0.35819 0.35967 0.36067 0.36274 0.37199 Eigenvalues --- 0.39332 0.39627 0.40514 0.42481 0.42814 Eigenvalues --- 0.43424 0.44138 0.46096 0.46274 0.46718 Eigenvalues --- 0.47147 0.47274 0.47284 0.47882 0.48101 Eigenvalues --- 0.48511 0.48967 0.50282 0.51801 0.52419 Eigenvalues --- 0.53076 0.53945 0.55566 0.58604 0.59956 Eigenvalues --- 0.66086 0.68311 1.30267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.70628414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36466 0.63534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.611195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928317 6.666325 2 9 0 -2.012131 10.806848 2.820621 3 9 0 2.347946 9.408372 -0.072968 4 8 0 1.087467 8.426235 4.446925 5 7 0 1.127585 11.186094 5.097254 6 7 0 2.117619 10.906786 5.974742 7 7 0 2.737394 12.579413 4.591102 8 7 0 -0.487008 7.382601 6.488838 9 7 0 3.761051 4.252724 12.000344 10 6 0 3.055581 11.765480 5.631113 11 6 0 1.519773 12.182388 4.282826 12 6 0 -0.105047 10.428599 5.106127 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346569 8.331803 4.367054 15 6 0 -1.353505 7.107215 3.441435 16 6 0 -1.470714 7.876728 5.798015 17 6 0 -2.190342 7.236044 8.031314 18 6 0 -0.870737 7.019004 7.765153 19 6 0 2.981791 4.723964 11.286722 20 6 0 0.123784 6.437846 8.684453 21 6 0 -0.112213 6.381196 10.061854 22 6 0 0.818536 5.818617 10.917113 23 6 0 2.013401 5.306739 10.403146 24 6 0 2.264186 5.366726 9.030195 25 6 0 1.324697 5.928485 8.182359 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168262 9.311382 1.951948 28 6 0 1.265871 9.754710 0.644588 29 6 0 0.293970 10.539146 0.050135 30 6 0 -0.818773 10.888927 0.804411 31 6 0 -0.913279 10.444053 2.109433 32 1 0 4.001360 11.812125 6.152075 33 1 0 0.892563 12.581583 3.498830 34 1 0 0.947418 8.008163 5.317035 35 1 0 -2.208148 8.960390 4.131996 36 1 0 -2.740260 7.012028 8.932420 37 1 0 -1.024437 6.795901 10.475533 38 1 0 0.629903 5.780525 11.983617 39 1 0 3.191979 4.971184 8.633526 40 1 0 1.514378 5.970764 7.117106 41 1 0 1.950706 8.702600 2.383684 42 1 0 0.410674 10.865267 -0.976102 43 1 0 -1.614034 11.500559 0.395469 44 1 0 -0.927004 11.085907 4.822152 45 1 0 -0.255377 10.104996 6.135538 46 1 0 -0.463309 6.500790 3.615266 47 1 0 -2.237186 6.493032 3.627213 48 1 0 -1.365114 7.414026 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898964 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794041 0.000000 5 N 5.467634 3.896755 5.601854 2.835729 0.000000 6 N 5.938883 5.197432 6.234828 3.090076 1.352097 7 N 7.652124 5.369783 5.653381 4.471235 2.188382 8 N 2.551974 5.244739 7.429537 2.781646 4.360043 9 N 9.344389 12.670970 13.203879 9.034400 10.132098 10 C 7.221275 5.873630 6.212345 4.052941 2.082753 11 C 6.630899 4.062573 5.230102 3.784508 1.345254 12 C 4.112708 3.000596 5.820744 2.422003 1.446810 13 C 4.043126 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701205 3.808738 5.598847 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265457 17 C 1.719293 6.319313 9.539101 5.000843 5.934664 18 C 2.540948 6.332373 8.803700 4.101890 5.336255 19 C 8.190418 11.559222 12.303983 8.004880 9.138201 20 C 3.986012 7.618060 9.511222 4.779018 6.035020 21 C 4.702221 8.696639 10.859594 6.094985 7.019358 22 C 6.074580 9.922112 11.662217 6.981069 7.923135 23 C 6.760691 10.195626 11.255411 6.787133 7.968938 24 C 6.291606 9.297345 9.960396 5.634858 7.115119 25 C 4.977274 7.980042 9.017043 4.499833 6.099112 26 C 5.267763 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648570 3.661851 28 C 7.587513 4.072764 1.343772 4.031680 4.679126 29 C 7.827361 3.614604 2.347897 4.942246 5.156246 30 C 6.911631 2.344343 3.604156 4.792339 4.722830 31 C 5.598144 1.358265 4.058460 3.679462 3.693620 32 H 7.999928 6.947751 6.874806 4.781481 3.124604 33 H 6.828859 3.470863 4.994511 4.266590 2.134850 34 H 4.147474 4.777411 5.742316 0.975443 3.190613 35 H 2.841470 2.273222 6.216140 3.353443 4.124633 36 H 2.455449 7.230831 10.617406 6.063921 6.862328 37 H 4.426259 8.698328 11.378437 6.592590 7.268485 38 H 6.772889 10.779831 12.707249 8.000680 8.768686 39 H 7.115420 9.743079 9.808367 5.821853 7.442583 40 H 4.917052 7.367751 8.013061 3.652596 5.606164 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859224 4.504276 2.586739 5.984660 6.123933 43 H 7.343912 2.553640 4.504882 5.758809 5.451802 44 H 4.190466 2.293796 6.123857 3.357491 2.075344 45 H 3.522576 3.816733 6.768170 2.733658 2.039458 46 H 4.201009 4.644615 5.473597 2.608429 5.165201 47 H 3.440724 4.394343 6.573734 3.932240 5.958819 48 H 4.593731 3.480181 4.883793 3.354574 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403517 0.000000 9 N 9.126077 11.192788 7.630126 0.000000 10 C 1.317273 1.358438 5.700461 9.874527 0.000000 11 C 2.201627 1.317294 5.650807 11.289950 2.085760 12 C 2.433803 3.601489 3.366881 10.030871 3.471661 13 C 3.305596 4.410701 2.974064 10.015599 4.294549 14 C 4.606060 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928358 3.180145 10.371196 6.777474 16 C 4.699853 6.424957 1.299645 8.886712 5.969723 17 C 6.021824 8.041718 2.302619 7.750644 7.334607 18 C 5.220219 7.349243 1.381459 6.858761 6.519136 19 C 8.197025 10.324687 6.490039 1.156965 9.031850 20 C 5.593687 7.829772 2.467054 5.385128 6.804557 21 C 6.492888 8.744558 3.729574 4.826003 7.658779 22 C 7.211387 9.455623 4.874434 3.504826 8.265068 23 C 7.140178 9.337870 5.087539 2.591576 8.097763 24 C 6.328470 8.482472 4.253389 3.507619 7.288629 25 C 5.503251 7.689453 2.874846 4.829183 6.601161 26 C 4.050942 4.386443 4.434772 11.359030 4.682195 27 C 4.430515 4.484121 5.200336 11.544818 4.808411 28 C 5.519356 5.071420 6.546354 12.862774 5.666717 29 C 6.209817 5.545575 7.213225 13.940848 6.346472 30 C 5.946010 5.462883 6.687085 13.797206 6.251080 31 C 4.933668 4.903658 5.360353 12.570283 5.468112 32 H 2.097515 2.150111 6.315025 9.560572 1.080776 33 H 3.230456 2.143937 6.154086 12.242298 3.145044 34 H 3.194364 4.962593 1.955001 8.166178 4.319772 35 H 5.088853 6.145445 3.317596 10.940948 6.150018 36 H 6.893184 8.935744 3.344482 7.700192 8.190587 37 H 6.857770 9.067906 4.065314 5.629715 8.050569 38 H 8.037315 10.262343 5.831529 3.484041 9.058582 39 H 6.592021 8.627456 4.893829 3.489340 7.429370 40 H 5.102275 7.179883 2.528548 5.643156 6.177558 41 H 4.216869 4.530039 4.953498 10.749832 4.598670 42 H 7.157487 6.272614 8.286141 14.944527 7.173646 43 H 6.738404 6.140211 7.440223 14.700196 7.020502 44 H 3.260411 3.963806 4.084839 10.963424 4.120342 45 H 2.509947 4.179080 2.754979 9.207428 3.738194 46 H 5.625043 6.938762 3.005922 9.654457 6.645538 47 H 6.629965 7.919568 3.470353 10.540737 7.734836 48 H 6.094971 6.952548 4.187798 11.337914 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975870 2.527187 1.506703 2.481805 17 C 7.230659 4.805994 4.827227 3.916559 4.667320 18 C 6.670958 4.391132 4.280516 3.673817 4.351481 19 C 10.335383 8.959419 8.936865 8.923733 9.274869 20 C 7.370405 5.364969 5.292842 4.938516 5.488139 21 C 8.349513 6.398496 6.529745 6.144855 6.774795 22 C 9.219711 7.474791 7.595517 7.342142 7.890754 23 C 9.218271 7.666791 7.632429 7.541539 7.939974 24 C 8.339359 6.828919 6.607424 6.601069 6.881222 25 C 7.372633 5.635459 5.354670 5.241006 5.571223 26 C 3.312733 2.514788 1.525449 2.537097 3.000096 27 C 3.714731 3.580271 2.535294 3.621697 3.665547 28 C 4.381194 4.715811 3.805695 4.765109 4.657544 29 C 4.703032 5.072918 4.347159 5.118547 5.098357 30 C 4.386480 4.384754 3.844005 4.416999 4.641248 31 C 3.696646 3.103812 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221271 6.625653 7.626161 33 H 1.080463 2.866002 3.582473 4.881409 5.917501 34 H 4.338356 2.647768 1.931233 2.503913 3.102229 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154706 5.766960 5.886564 4.952449 5.664192 37 H 8.592838 6.547694 6.816047 6.306844 7.048669 38 H 10.053751 8.333344 8.554991 8.272091 8.869210 39 H 8.586403 7.286721 6.950438 7.077779 7.223701 40 H 6.827697 5.151589 4.641303 4.617609 4.798628 41 H 3.987651 3.823204 2.730369 3.865652 3.818626 42 H 5.533646 6.119654 5.429922 6.168927 6.062171 43 H 5.039562 5.061269 4.689257 5.087833 5.352314 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054652 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254686 5.767871 10.308138 6.777410 27 C 4.880027 7.248858 6.573117 10.557997 7.394239 28 C 6.129725 8.535385 7.921593 11.895706 8.771852 29 C 6.575767 8.987853 8.559758 12.934513 9.560391 30 C 5.868088 8.212970 7.964354 12.740876 9.099209 31 C 4.528524 6.854989 6.612105 11.494069 7.768917 32 H 6.749542 7.925228 7.022347 8.811706 7.094463 33 H 5.745171 7.656533 7.228625 11.258700 8.076336 34 H 2.469004 4.220073 3.205839 7.110682 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821465 2.743587 2.723887 4.582664 2.157448 38 H 6.860637 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870403 4.631770 2.672966 3.401105 40 H 3.779349 4.020157 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805956 6.940205 42 H 7.639349 10.053362 9.635627 13.953606 10.630649 43 H 6.506935 8.764950 8.657314 13.625830 9.867033 44 H 3.398052 5.168770 5.020370 9.876419 6.134003 45 H 2.560497 3.945749 3.543679 8.122159 4.482044 46 H 2.769921 4.798408 4.201917 8.595177 5.103459 47 H 2.685977 4.466583 4.389348 9.435857 5.581478 48 H 3.436686 5.699920 5.408047 10.257092 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040897 9.082715 9.042490 7.942153 6.732839 27 C 8.717579 9.627871 9.390110 8.176977 7.091297 28 C 10.097753 11.009891 10.750475 9.516798 8.453488 29 C 10.848412 11.859586 11.726865 10.548799 9.404981 30 C 10.320810 11.430467 11.459396 10.376072 9.145194 31 C 8.966019 10.097973 10.185437 9.152730 7.891724 32 H 7.855116 8.292050 8.021448 7.269423 6.775234 33 H 9.084473 10.038631 10.092037 9.194102 8.147754 34 H 5.126709 6.014282 5.856836 4.743271 3.560545 35 H 6.797676 8.066558 8.396306 7.543775 6.170808 36 H 2.929199 4.245971 5.260071 5.268877 4.273234 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282442 9.078467 8.709051 7.443281 6.458501 42 H 11.925468 12.926082 12.765314 11.566998 10.444360 43 H 11.040940 12.202740 12.315652 11.279317 10.015978 44 H 7.088911 8.242560 8.555247 7.784622 6.554399 45 H 5.413237 6.510744 6.810514 6.097413 4.912164 46 H 6.457249 7.444827 7.323603 6.168208 4.937898 47 H 6.777360 7.933152 8.086287 7.122017 5.809911 48 H 7.837636 8.941628 8.944122 7.835746 6.553169 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649887 6.484464 7.252510 7.258339 33 H 3.142403 3.628094 4.034509 4.052575 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041295 4.089308 36 H 7.308593 8.324096 9.605184 10.027069 9.207985 37 H 8.336808 9.153528 10.518913 11.155223 10.503607 38 H 10.057922 10.648529 12.032132 12.851667 12.376150 39 H 8.168903 8.220476 9.508688 10.633685 10.601927 40 H 5.918594 6.161038 7.501567 8.503035 8.335589 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319335 3.650765 4.733180 5.439849 5.223314 47 H 4.010576 4.727228 5.639681 5.964333 5.413317 48 H 2.673699 3.195871 3.932204 4.244272 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949140 4.921895 0.000000 35 H 2.822889 7.125384 4.809194 3.502663 0.000000 36 H 7.853012 8.730447 8.587272 5.259493 5.208006 37 H 9.127595 8.313449 9.264091 5.654016 6.806368 38 H 11.028573 9.041781 10.877269 7.036086 8.933870 39 H 9.453530 7.321965 9.464174 5.025973 8.083248 40 H 7.140072 6.421672 7.561846 2.777174 5.630803 41 H 3.363077 5.298594 4.172496 3.177008 4.518752 42 H 3.383904 8.037442 4.816947 6.932151 6.048095 43 H 2.131886 8.047872 4.133097 6.555889 4.557090 44 H 2.787653 5.156051 2.701676 3.637427 2.575940 45 H 4.093570 4.586325 3.795192 2.552132 3.022849 46 H 4.244918 7.387757 6.231211 2.675508 3.059592 47 H 4.434743 8.578294 6.847062 3.910603 2.518631 48 H 3.076742 7.890723 5.746375 3.774047 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317749 0.000000 38 H 4.710033 2.458078 0.000000 39 H 6.280593 4.949823 4.294459 0.000000 40 H 4.741470 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829779 10.121352 7.384087 5.482572 42 H 11.088492 12.237615 13.923254 11.611237 9.522308 43 H 9.710553 11.139530 13.116373 11.558377 9.249109 44 H 6.064543 7.097489 9.047520 8.299543 6.114887 45 H 4.854240 5.511544 7.326991 6.669350 4.602976 46 H 5.806720 6.889500 8.470136 6.394041 4.056484 47 H 5.354219 6.961463 8.863259 7.540227 5.150374 48 H 6.693295 8.112038 9.929967 8.103273 5.716623 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491738 6.394777 6.057141 4.763915 4.402875 47 H 4.895610 6.878816 5.992313 4.923307 4.823437 48 H 3.557415 5.140410 4.555971 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984075267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3161 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1110 587. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000049 -0.000000484 -0.000000508 2 9 0.000000122 0.000000038 -0.000000074 3 9 0.000000651 0.000000842 0.000000355 4 8 0.000000193 0.000000196 0.000000070 5 7 -0.000000337 0.000000224 0.000000341 6 7 -0.000000177 0.000000047 0.000000657 7 7 -0.000000409 0.000000295 0.000000790 8 7 0.000000019 -0.000000238 -0.000000242 9 7 -0.000000439 -0.000000354 -0.000000065 10 6 -0.000000386 0.000000345 0.000000674 11 6 -0.000000146 0.000000326 0.000000507 12 6 -0.000000221 -0.000000080 0.000000112 13 6 0.000000060 0.000000100 0.000000039 14 6 0.000000188 -0.000000045 -0.000000226 15 6 0.000000384 0.000000043 -0.000000391 16 6 -0.000000112 -0.000000174 -0.000000423 17 6 -0.000000118 -0.000000559 -0.000000535 18 6 -0.000000197 -0.000000455 -0.000000084 19 6 -0.000000151 -0.000000498 0.000000115 20 6 -0.000000198 -0.000000368 -0.000000343 21 6 -0.000000393 -0.000000549 -0.000000377 22 6 -0.000000571 -0.000000486 -0.000000185 23 6 -0.000000344 -0.000000357 -0.000000208 24 6 -0.000000153 -0.000000186 -0.000000290 25 6 -0.000000118 -0.000000191 -0.000000125 26 6 0.000000261 0.000000273 0.000000086 27 6 0.000000395 0.000000476 0.000000207 28 6 0.000000495 0.000000651 0.000000283 29 6 0.000000507 0.000000611 0.000000195 30 6 0.000000353 0.000000407 0.000000124 31 6 0.000000183 0.000000274 0.000000074 32 1 -0.000000464 0.000000310 0.000000861 33 1 -0.000000163 0.000000278 0.000000572 34 1 0.000000082 0.000000079 0.000000023 35 1 0.000000130 -0.000000126 -0.000000273 36 1 -0.000000290 -0.000000716 -0.000000595 37 1 -0.000000458 -0.000000702 -0.000000352 38 1 -0.000000553 -0.000000692 -0.000000227 39 1 -0.000000010 -0.000000092 -0.000000028 40 1 0.000000067 -0.000000092 -0.000000134 41 1 0.000000391 0.000000527 0.000000238 42 1 0.000000597 0.000000741 0.000000277 43 1 0.000000342 0.000000363 0.000000082 44 1 -0.000000190 -0.000000063 0.000000134 45 1 -0.000000260 -0.000000146 0.000000127 46 1 0.000000480 0.000000118 -0.000000332 47 1 0.000000474 -0.000000067 -0.000000572 48 1 0.000000528 0.000000155 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000361 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 0.000000045 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 53 DE= 4.09D-12 DEPred=-3.61D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00294 0.00328 0.00511 0.00787 Eigenvalues --- 0.01008 0.01091 0.01436 0.01475 0.01654 Eigenvalues --- 0.01824 0.01931 0.02009 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02293 0.02302 0.02312 0.02322 0.02329 Eigenvalues --- 0.02511 0.02574 0.02624 0.03261 0.03640 Eigenvalues --- 0.04308 0.04735 0.04982 0.05129 0.05433 Eigenvalues --- 0.05549 0.05629 0.06002 0.06589 0.06780 Eigenvalues --- 0.07306 0.08296 0.08984 0.09513 0.12683 Eigenvalues --- 0.15458 0.15701 0.15847 0.15929 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16032 0.16503 0.17248 0.17626 Eigenvalues --- 0.19133 0.19295 0.21175 0.22027 0.22195 Eigenvalues --- 0.22682 0.23042 0.23326 0.23568 0.23691 Eigenvalues --- 0.24050 0.24620 0.24892 0.24993 0.25034 Eigenvalues --- 0.25183 0.25372 0.25837 0.25859 0.26679 Eigenvalues --- 0.27762 0.28988 0.29530 0.30374 0.30933 Eigenvalues --- 0.32760 0.33744 0.34121 0.34561 0.34637 Eigenvalues --- 0.34727 0.34900 0.34980 0.35084 0.35473 Eigenvalues --- 0.35533 0.35563 0.35580 0.35588 0.35655 Eigenvalues --- 0.35806 0.35938 0.36061 0.36238 0.37056 Eigenvalues --- 0.39374 0.39553 0.40299 0.42429 0.42816 Eigenvalues --- 0.43418 0.44138 0.45808 0.46097 0.46716 Eigenvalues --- 0.47099 0.47262 0.47271 0.47775 0.48084 Eigenvalues --- 0.48461 0.48851 0.50102 0.51809 0.52416 Eigenvalues --- 0.53071 0.53949 0.55493 0.58643 0.59939 Eigenvalues --- 0.65726 0.68476 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.17563422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96740326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.713343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973618 7.928332 6.666329 2 9 0 -2.012132 10.806840 2.820619 3 9 0 2.347954 9.408382 -0.072964 4 8 0 1.087472 8.426239 4.446928 5 7 0 1.127577 11.186101 5.097252 6 7 0 2.117614 10.906799 5.974738 7 7 0 2.737374 12.579435 4.591101 8 7 0 -0.487006 7.382595 6.488837 9 7 0 3.761042 4.252699 12.000340 10 6 0 3.055568 11.765502 5.631110 11 6 0 1.519756 12.182401 4.282826 12 6 0 -0.105051 10.428599 5.106127 13 6 0 -0.056466 9.192655 4.168624 14 6 0 -1.346563 8.331798 4.367053 15 6 0 -1.353491 7.107207 3.441437 16 6 0 -1.470711 7.876727 5.798014 17 6 0 -2.190336 7.236059 8.031319 18 6 0 -0.870733 7.019007 7.765154 19 6 0 2.981784 4.723943 11.286720 20 6 0 0.123785 6.437844 8.684453 21 6 0 -0.112198 6.381222 10.061857 22 6 0 0.818548 5.818637 10.917115 23 6 0 2.013397 5.306726 10.403144 24 6 0 2.264168 5.366685 9.030189 25 6 0 1.324681 5.928450 8.182355 26 6 0 0.058026 9.654069 2.719147 27 6 0 1.168268 9.311387 1.951950 28 6 0 1.265876 9.754715 0.644590 29 6 0 0.293973 10.539147 0.050135 30 6 0 -0.818772 10.888924 0.804410 31 6 0 -0.913279 10.444049 2.109432 32 1 0 4.001348 11.812153 6.152071 33 1 0 0.892541 12.581592 3.498832 34 1 0 0.947422 8.008164 5.317036 35 1 0 -2.208144 8.960381 4.131990 36 1 0 -2.740253 7.012050 8.932428 37 1 0 -1.024409 6.795954 10.475539 38 1 0 0.629926 5.780567 11.983623 39 1 0 3.191949 4.971117 8.633517 40 1 0 1.514352 5.970708 7.117099 41 1 0 1.950714 8.702608 2.383687 42 1 0 0.410677 10.865268 -0.976101 43 1 0 -1.614035 11.500552 0.395467 44 1 0 -0.927012 11.085902 4.822152 45 1 0 -0.255378 10.104996 6.135539 46 1 0 -0.463295 6.500786 3.615273 47 1 0 -2.237171 6.493023 3.627213 48 1 0 -1.365097 7.414016 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898954 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654686 4.233165 4.794042 0.000000 5 N 5.467619 3.896751 5.601852 2.835731 0.000000 6 N 5.938873 5.197429 6.234822 3.090077 1.352097 7 N 7.652108 5.369777 5.653382 4.471242 2.188382 8 N 2.551974 5.244739 7.429539 2.781648 4.360051 9 N 9.344389 12.670974 13.203884 9.034404 10.132119 10 C 7.221263 5.873626 6.212341 4.052945 2.082753 11 C 6.630882 4.062567 5.230105 3.784515 1.345254 12 C 4.112693 3.000595 5.820744 2.422003 1.446810 13 C 4.043120 2.871818 4.880455 1.404792 2.497626 14 C 2.845481 2.993371 5.875563 2.437176 3.847285 15 C 3.701214 3.808741 5.598849 2.951128 5.053197 16 C 1.736480 4.212313 7.169139 2.944774 4.265457 17 C 1.719293 6.319305 9.539102 5.000841 5.934654 18 C 2.540948 6.332369 8.803702 4.101890 5.336255 19 C 8.190417 11.559225 12.303988 8.004884 9.138221 20 C 3.986012 7.618059 9.511224 4.779020 6.035027 21 C 4.702222 8.696630 10.859588 6.094976 7.019346 22 C 6.074580 9.922105 11.662213 6.981063 7.923130 23 C 6.760690 10.195628 11.255415 6.787136 7.968954 24 C 6.291604 9.297354 9.960409 5.634871 7.115156 25 C 4.977272 7.980051 9.017056 4.499848 6.099148 26 C 5.267758 2.371651 3.619395 2.356385 3.024309 27 C 6.425997 3.620209 2.345494 2.648571 3.661849 28 C 7.587511 4.072764 1.343772 4.031681 4.679123 29 C 7.827357 3.614604 2.347897 4.942247 5.156242 30 C 6.911625 2.344343 3.604156 4.792339 4.722825 31 C 5.598137 1.358265 4.058460 3.679462 3.693616 32 H 7.999918 6.947746 6.874801 4.781486 3.124603 33 H 6.828840 3.470856 4.994519 4.266597 2.134850 34 H 4.147472 4.777410 5.742317 0.975443 3.190619 35 H 2.841469 2.273219 6.216138 3.353442 4.124633 36 H 2.455450 7.230822 10.617407 6.063919 6.862316 37 H 4.426260 8.698311 11.378424 6.592574 7.268453 38 H 6.772890 10.779821 12.707240 8.000669 8.768669 39 H 7.115418 9.743095 9.808387 5.821874 7.442636 40 H 4.917048 7.367768 8.013083 3.652626 5.606220 41 H 6.571877 4.508087 2.586707 2.253559 3.769447 42 H 8.859221 4.504276 2.586739 5.984660 6.123929 43 H 7.343905 2.553641 4.504882 5.758809 5.451798 44 H 4.190446 2.293795 6.123858 3.357491 2.075344 45 H 3.522561 3.816734 6.768169 2.733657 2.039459 46 H 4.201018 4.644618 5.473603 2.608428 5.165202 47 H 3.440740 4.394343 6.573736 3.932239 5.958819 48 H 4.593740 3.480186 4.883792 3.354570 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412296 6.403528 0.000000 9 N 9.126104 11.192822 7.630126 0.000000 10 C 1.317273 1.358438 5.700473 9.874563 0.000000 11 C 2.201627 1.317294 5.650815 11.289976 2.085760 12 C 2.433804 3.601489 3.366885 10.030882 3.471661 13 C 3.305595 4.410704 2.974066 10.015603 4.294550 14 C 4.606062 5.896708 2.478264 10.049565 5.724240 15 C 5.736121 6.928361 3.180139 10.371186 6.777476 16 C 4.699855 6.424957 1.299645 8.886712 5.969726 17 C 6.021818 8.041709 2.302619 7.750643 7.334600 18 C 5.220224 7.349246 1.381459 6.858761 6.519141 19 C 8.197051 10.324718 6.490039 1.156965 9.031883 20 C 5.593699 7.829784 2.467053 5.385128 6.804572 21 C 6.492877 8.744546 3.729572 4.826004 7.658769 22 C 7.211384 9.455620 4.874432 3.504826 8.265066 23 C 7.140201 9.337896 5.087539 2.591577 8.097791 24 C 6.328517 8.482523 4.253390 3.507619 7.288684 25 C 5.503296 7.689500 2.874848 4.829183 6.601211 26 C 4.050939 4.386443 4.434773 11.359035 4.682193 27 C 4.430511 4.484123 5.200338 11.544823 4.808409 28 C 5.519351 5.071420 6.546356 12.862779 5.666713 29 C 6.209811 5.545571 7.213226 13.940853 6.346466 30 C 5.946005 5.462878 6.687086 13.797211 6.251074 31 C 4.933664 4.903654 5.360354 12.570288 5.468107 32 H 2.097514 2.150111 6.315039 9.560614 1.080776 33 H 3.230456 2.143937 6.154092 12.242320 3.145044 34 H 3.194371 4.962603 1.955003 8.166182 4.319781 35 H 5.088855 6.145444 3.317597 10.940950 6.150019 36 H 6.893175 8.935731 3.344482 7.700191 8.190576 37 H 6.857738 9.067870 4.065310 5.629716 8.050535 38 H 8.037299 10.262325 5.831527 3.484041 9.058565 39 H 6.592088 8.627530 4.893832 3.489339 7.429449 40 H 5.102344 7.179953 2.528551 5.643156 6.177633 41 H 4.216866 4.530044 4.953500 10.749837 4.598671 42 H 7.157480 6.272610 8.286142 14.944532 7.173640 43 H 6.738399 6.140203 7.440223 14.700201 7.020495 44 H 3.260411 3.963805 4.084841 10.963434 4.120341 45 H 2.509948 4.179079 2.754984 9.207438 3.738194 46 H 5.625044 6.938768 3.005914 9.654443 6.645542 47 H 6.629966 7.919570 3.470347 10.540725 7.734838 48 H 6.094968 6.952549 4.187792 11.337902 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975867 2.527186 1.506703 2.481806 17 C 7.230648 4.805983 4.827223 3.916560 4.667326 18 C 6.670959 4.391129 4.280515 3.673817 4.351479 19 C 10.335407 8.959429 8.936869 8.923732 9.274860 20 C 7.370413 5.364971 5.292843 4.938515 5.488134 21 C 8.349500 6.398483 6.529737 6.144852 6.774794 22 C 9.219706 7.474783 7.595511 7.342139 7.890750 23 C 9.218291 7.666799 7.632432 7.541538 7.939965 24 C 8.339400 6.828941 6.607436 6.601070 6.881209 25 C 7.372671 5.635481 5.354684 5.241007 5.571210 26 C 3.312734 2.514788 1.525448 2.537097 3.000098 27 C 3.714734 3.580270 2.535294 3.621697 3.665549 28 C 4.381195 4.715810 3.805695 4.765109 4.657546 29 C 4.703031 5.072917 4.347159 5.118547 5.098360 30 C 4.386476 4.384753 3.844005 4.416999 4.641251 31 C 3.696642 3.103812 2.557417 3.121889 3.619742 32 H 3.128811 4.457660 5.221272 6.625656 7.626162 33 H 1.080463 2.866002 3.582475 4.881408 5.917503 34 H 4.338365 2.647771 1.931233 2.503912 3.102224 35 H 4.929645 2.743649 2.164489 1.092104 2.154425 36 H 8.154691 5.766947 5.886559 4.952449 5.664198 37 H 8.592804 6.547665 6.816031 6.306838 7.048672 38 H 10.053733 8.333328 8.554981 8.272087 8.869209 39 H 8.586464 7.286755 6.950457 7.077781 7.223683 40 H 6.827757 5.151628 4.641327 4.617611 4.798609 41 H 3.987657 3.823204 2.730369 3.865653 3.818626 42 H 5.533643 6.119653 5.429922 6.168927 6.062174 43 H 5.039556 5.061268 4.689256 5.087833 5.352317 44 H 2.734932 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731750 4.177412 46 H 6.054656 4.216479 2.778105 2.167473 1.091061 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718310 3.028612 2.501398 3.717470 1.398619 22 C 5.973411 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869806 6.254683 5.767871 10.308142 6.777411 27 C 4.880028 7.248857 6.573118 10.558002 7.394241 28 C 6.129725 8.535385 7.921593 11.895711 8.771853 29 C 6.575766 8.987851 8.559757 12.934518 9.560392 30 C 5.868086 8.212966 7.964353 12.740880 9.099209 31 C 4.528522 6.854984 6.612104 11.494073 7.768917 32 H 6.749545 7.925223 7.022355 8.811745 7.094481 33 H 5.745168 7.656519 7.228624 11.258720 8.076342 34 H 2.469004 4.220071 3.205839 7.110686 3.805756 35 H 2.119847 4.263609 4.330991 9.801679 5.703157 36 H 3.490551 1.079160 2.204014 6.596956 2.931538 37 H 4.821462 2.743591 2.723886 4.582665 2.157448 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182478 5.870400 4.631770 2.672966 3.401105 40 H 3.779351 4.020152 2.684686 4.592768 2.146740 41 H 4.903657 7.155054 6.305178 9.805961 6.940207 42 H 7.639348 10.053360 9.635626 13.953610 10.630650 43 H 6.506933 8.764945 8.657312 13.625835 9.867033 44 H 3.398046 5.168755 5.020365 9.876428 6.134002 45 H 2.560496 3.945737 3.543676 8.122168 4.482046 46 H 2.769921 4.798412 4.201913 8.595163 5.103451 47 H 2.685978 4.466592 4.389348 9.435846 5.581473 48 H 3.436686 5.699924 5.408045 10.257082 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040889 9.082710 9.042493 7.942165 6.732851 27 C 8.717572 9.627866 9.390114 8.176989 7.091309 28 C 10.097746 11.009886 10.750478 9.516810 8.453500 29 C 10.848405 11.859581 11.726868 10.548811 9.404992 30 C 10.320802 11.430461 11.459398 10.376083 9.145204 31 C 8.966011 10.097967 10.185439 9.152741 7.891735 32 H 7.855107 8.292051 8.021481 7.269486 6.775290 33 H 9.084459 10.038624 10.092053 9.194138 8.147787 34 H 5.126701 6.014277 5.856839 4.743284 3.560559 35 H 6.797674 8.066557 8.396307 7.543778 6.170811 36 H 2.929203 4.245973 5.260069 5.268872 4.273229 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282435 9.078463 8.709055 7.443294 6.458515 42 H 11.925460 12.926077 12.765318 11.567009 10.444371 43 H 11.040931 12.202734 12.315655 11.279327 10.015987 44 H 7.088896 8.242550 8.555253 7.784642 6.554418 45 H 5.413222 6.510735 6.810521 6.097435 4.912187 46 H 6.457245 7.444820 7.323590 6.168189 4.937880 47 H 6.777364 7.933152 8.086277 7.121998 5.809893 48 H 7.837633 8.941623 8.944112 7.835733 6.553157 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649884 6.484458 7.252503 7.258332 33 H 3.142406 3.628101 4.034515 4.052576 3.612980 34 H 3.201415 3.615380 4.998360 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089306 36 H 7.308589 8.324095 9.605183 10.027066 9.207981 37 H 8.336792 9.153514 10.518899 11.155208 10.503591 38 H 10.057912 10.648520 12.032122 12.851656 12.376140 39 H 8.168922 8.220497 9.508708 10.633704 10.601945 40 H 5.918616 6.161061 7.501588 8.503055 8.335608 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319339 3.650770 4.733186 5.439855 5.223320 47 H 4.010577 4.727229 5.639682 5.964335 5.413318 48 H 2.673699 3.195870 3.932204 4.244275 3.860191 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949150 4.921903 0.000000 35 H 2.822886 7.125386 4.809190 3.502663 0.000000 36 H 7.853007 8.730439 8.587255 5.259491 5.208006 37 H 9.127578 8.313415 9.264057 5.654001 6.806364 38 H 11.028562 9.041765 10.877251 7.036077 8.933868 39 H 9.453547 7.322055 9.464228 5.025992 8.083253 40 H 7.140091 6.421753 7.561898 2.777204 5.630808 41 H 3.363077 5.298593 4.172505 3.177008 4.518751 42 H 3.383904 8.037434 4.816948 6.932151 6.048092 43 H 2.131886 8.047864 4.133091 6.555889 4.557087 44 H 2.787653 5.156050 2.701673 3.637428 2.575939 45 H 4.093571 4.586325 3.795190 2.552133 3.022854 46 H 4.244922 7.387760 6.231216 2.675501 3.059592 47 H 4.434744 8.578297 6.847062 3.910599 2.518630 48 H 3.076746 7.890722 5.746377 3.774041 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317760 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280587 4.949823 4.294459 0.000000 40 H 4.741463 4.290158 4.949891 2.472456 0.000000 41 H 8.230987 8.829765 10.121342 7.384109 5.482598 42 H 11.088489 12.237600 13.923244 11.611256 9.522327 43 H 9.710547 11.139514 13.116362 11.558394 9.249126 44 H 6.064526 7.097459 9.047502 8.299574 6.114920 45 H 4.854225 5.511513 7.326974 6.669384 4.603015 46 H 5.806726 6.889501 8.470132 6.394018 4.056458 47 H 5.354231 6.961475 8.863263 7.540200 5.150344 48 H 6.693302 8.112038 9.929964 8.103256 5.716606 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491742 6.394783 6.057146 4.763914 4.402874 47 H 4.895610 6.878818 5.992314 4.923305 4.823438 48 H 3.557412 5.140412 4.555976 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982005730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000308 -0.000000455 -0.000000452 2 9 0.000000065 0.000000084 -0.000000083 3 9 0.000000700 0.000000809 0.000000325 4 8 0.000000301 0.000000196 0.000000073 5 7 -0.000000242 0.000000253 0.000000540 6 7 -0.000000408 0.000000170 0.000000437 7 7 -0.000000075 0.000000414 0.000000776 8 7 -0.000000132 -0.000000072 -0.000000353 9 7 -0.000000415 -0.000000360 -0.000000039 10 6 -0.000000355 0.000000296 0.000000727 11 6 -0.000000488 -0.000000048 0.000000588 12 6 -0.000000026 0.000000100 0.000000105 13 6 -0.000000118 0.000000063 0.000000104 14 6 0.000000168 0.000000058 -0.000000299 15 6 0.000000312 0.000000011 -0.000000394 16 6 0.000000333 -0.000000435 -0.000000103 17 6 -0.000000240 -0.000000603 -0.000000512 18 6 -0.000000092 -0.000000337 -0.000000482 19 6 -0.000000406 -0.000000335 -0.000000142 20 6 -0.000000236 -0.000000381 -0.000000262 21 6 -0.000000380 -0.000000645 -0.000000162 22 6 -0.000000520 -0.000000568 -0.000000248 23 6 -0.000000261 -0.000000409 -0.000000112 24 6 -0.000000089 -0.000000174 -0.000000089 25 6 0.000000038 -0.000000183 -0.000000240 26 6 0.000000304 0.000000241 0.000000102 27 6 0.000000388 0.000000457 0.000000225 28 6 0.000000384 0.000000718 0.000000305 29 6 0.000000515 0.000000578 0.000000215 30 6 0.000000367 0.000000408 0.000000146 31 6 0.000000259 0.000000263 -0.000000047 32 1 -0.000000429 0.000000313 0.000000861 33 1 -0.000000164 0.000000359 0.000000529 34 1 0.000000072 0.000000082 0.000000001 35 1 0.000000119 -0.000000144 -0.000000241 36 1 -0.000000331 -0.000000719 -0.000000584 37 1 -0.000000473 -0.000000786 -0.000000363 38 1 -0.000000603 -0.000000742 -0.000000280 39 1 0.000000003 -0.000000002 -0.000000043 40 1 0.000000100 -0.000000035 -0.000000089 41 1 0.000000389 0.000000514 0.000000246 42 1 0.000000593 0.000000740 0.000000291 43 1 0.000000346 0.000000372 0.000000093 44 1 -0.000000194 -0.000000103 0.000000185 45 1 -0.000000278 -0.000000168 0.000000029 46 1 0.000000492 0.000000120 -0.000000322 47 1 0.000000499 -0.000000058 -0.000000581 48 1 0.000000521 0.000000141 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000086 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 54 DE= -3.18D-12 DEPred=-8.71D-12 R= 3.65D-01 Trust test= 3.65D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00266 0.00322 0.00363 0.00789 Eigenvalues --- 0.01002 0.01091 0.01417 0.01542 0.01664 Eigenvalues --- 0.01825 0.01931 0.02002 0.02123 0.02137 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02231 Eigenvalues --- 0.02238 0.02241 0.02249 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02315 0.02326 0.02331 Eigenvalues --- 0.02512 0.02574 0.02624 0.03262 0.03638 Eigenvalues --- 0.04372 0.04738 0.05116 0.05141 0.05451 Eigenvalues --- 0.05584 0.05638 0.05995 0.06618 0.06873 Eigenvalues --- 0.07362 0.08296 0.08989 0.09548 0.12719 Eigenvalues --- 0.15542 0.15756 0.15846 0.15962 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16033 0.16520 0.17482 0.17597 Eigenvalues --- 0.19222 0.19388 0.21181 0.22031 0.22302 Eigenvalues --- 0.22930 0.23059 0.23341 0.23579 0.23772 Eigenvalues --- 0.24096 0.24622 0.24944 0.24994 0.25051 Eigenvalues --- 0.25222 0.25418 0.25851 0.26174 0.26932 Eigenvalues --- 0.27930 0.29062 0.29527 0.30415 0.30933 Eigenvalues --- 0.32781 0.33867 0.34181 0.34569 0.34724 Eigenvalues --- 0.34734 0.34969 0.35065 0.35100 0.35476 Eigenvalues --- 0.35533 0.35565 0.35589 0.35601 0.35664 Eigenvalues --- 0.35820 0.35959 0.36067 0.36276 0.37185 Eigenvalues --- 0.39339 0.39618 0.40538 0.42508 0.42816 Eigenvalues --- 0.43424 0.44160 0.46095 0.46276 0.46716 Eigenvalues --- 0.47135 0.47274 0.47283 0.47876 0.48108 Eigenvalues --- 0.48505 0.48954 0.50242 0.51810 0.52433 Eigenvalues --- 0.53075 0.53944 0.55571 0.58777 0.60032 Eigenvalues --- 0.66113 0.68473 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.96522531D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26227 0.73773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 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-0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.042318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928322 6.666326 2 9 0 -2.012131 10.806846 2.820620 3 9 0 2.347949 9.408375 -0.072966 4 8 0 1.087469 8.426236 4.446926 5 7 0 1.127582 11.186096 5.097254 6 7 0 2.117618 10.906790 5.974740 7 7 0 2.737388 12.579420 4.591100 8 7 0 -0.487008 7.382599 6.488838 9 7 0 3.761048 4.252716 12.000343 10 6 0 3.055577 11.765487 5.631110 11 6 0 1.519768 12.182392 4.282825 12 6 0 -0.105048 10.428599 5.106127 13 6 0 -0.056468 9.192655 4.168624 14 6 0 -1.346567 8.331802 4.367054 15 6 0 -1.353501 7.107212 3.441436 16 6 0 -1.470713 7.876728 5.798015 17 6 0 -2.190340 7.236049 8.031315 18 6 0 -0.870736 7.019005 7.765154 19 6 0 2.981789 4.723958 11.286722 20 6 0 0.123784 6.437845 8.684453 21 6 0 -0.112209 6.381203 10.061855 22 6 0 0.818539 5.818622 10.917114 23 6 0 2.013400 5.306735 10.403146 24 6 0 2.264181 5.366714 9.030194 25 6 0 1.324692 5.928475 8.182358 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168264 9.311383 1.951948 28 6 0 1.265872 9.754712 0.644589 29 6 0 0.293971 10.539146 0.050135 30 6 0 -0.818772 10.888926 0.804411 31 6 0 -0.913279 10.444052 2.109433 32 1 0 4.001357 11.812134 6.152072 33 1 0 0.892555 12.581586 3.498830 34 1 0 0.947420 8.008163 5.317035 35 1 0 -2.208146 8.960387 4.131994 36 1 0 -2.740258 7.012035 8.932422 37 1 0 -1.024429 6.795915 10.475535 38 1 0 0.629909 5.780536 11.983619 39 1 0 3.191971 4.971165 8.633523 40 1 0 1.514371 5.970748 7.117105 41 1 0 1.950708 8.702602 2.383685 42 1 0 0.410675 10.865267 -0.976102 43 1 0 -1.614034 11.500558 0.395468 44 1 0 -0.927007 11.085905 4.822153 45 1 0 -0.255377 10.104996 6.135539 46 1 0 -0.463305 6.500789 3.615268 47 1 0 -2.237181 6.493030 3.627213 48 1 0 -1.365109 7.414023 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898961 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233166 4.794041 0.000000 5 N 5.467630 3.896754 5.601853 2.835730 0.000000 6 N 5.938881 5.197431 6.234826 3.090076 1.352097 7 N 7.652119 5.369781 5.653380 4.471237 2.188382 8 N 2.551974 5.244739 7.429537 2.781647 4.360046 9 N 9.344389 12.670972 13.203881 9.034401 10.132104 10 C 7.221272 5.873628 6.212343 4.052942 2.082753 11 C 6.630894 4.062570 5.230103 3.784510 1.345254 12 C 4.112704 3.000596 5.820744 2.422003 1.446810 13 C 4.043124 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701208 3.808739 5.598848 2.951129 5.053197 16 C 1.736481 4.212316 7.169138 2.944774 4.265457 17 C 1.719293 6.319311 9.539101 5.000842 5.934661 18 C 2.540948 6.332372 8.803701 4.101890 5.336255 19 C 8.190418 11.559223 12.303985 8.004881 9.138208 20 C 3.986012 7.618060 9.511222 4.779019 6.035023 21 C 4.702221 8.696637 10.859592 6.094983 7.019355 22 C 6.074580 9.922110 11.662216 6.981067 7.923134 23 C 6.760691 10.195627 11.255412 6.787134 7.968943 24 C 6.291605 9.297348 9.960400 5.634862 7.115130 25 C 4.977274 7.980045 9.017047 4.499837 6.099123 26 C 5.267761 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648571 3.661850 28 C 7.587513 4.072764 1.343772 4.031680 4.679125 29 C 7.827360 3.614604 2.347897 4.942246 5.156245 30 C 6.911629 2.344343 3.604156 4.792339 4.722828 31 C 5.598142 1.358265 4.058460 3.679462 3.693618 32 H 7.999926 6.947749 6.874803 4.781482 3.124603 33 H 6.828853 3.470860 4.994514 4.266592 2.134850 34 H 4.147474 4.777411 5.742316 0.975443 3.190615 35 H 2.841470 2.273221 6.216140 3.353443 4.124632 36 H 2.455450 7.230829 10.617406 6.063921 6.862325 37 H 4.426260 8.698324 11.378434 6.592586 7.268477 38 H 6.772890 10.779829 12.707247 8.000677 8.768682 39 H 7.115419 9.743084 9.808372 5.821859 7.442598 40 H 4.917051 7.367756 8.013067 3.652605 5.606180 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123931 43 H 7.343910 2.553640 4.504882 5.758809 5.451801 44 H 4.190459 2.293796 6.123858 3.357491 2.075344 45 H 3.522571 3.816734 6.768170 2.733657 2.039459 46 H 4.201012 4.644616 5.473598 2.608429 5.165202 47 H 3.440729 4.394343 6.573734 3.932240 5.958819 48 H 4.593734 3.480183 4.883793 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412289 6.403521 0.000000 9 N 9.126086 11.192799 7.630127 0.000000 10 C 1.317273 1.358438 5.700465 9.874539 0.000000 11 C 2.201627 1.317294 5.650809 11.289959 2.085760 12 C 2.433804 3.601489 3.366882 10.030874 3.471661 13 C 3.305596 4.410702 2.974065 10.015600 4.294549 14 C 4.606061 5.896706 2.478264 10.049566 5.724238 15 C 5.736121 6.928359 3.180143 10.371193 6.777475 16 C 4.699854 6.424957 1.299645 8.886713 5.969724 17 C 6.021823 8.041716 2.302619 7.750644 7.334606 18 C 5.220222 7.349244 1.381459 6.858761 6.519138 19 C 8.197033 10.324697 6.490040 1.156965 9.031861 20 C 5.593691 7.829777 2.467053 5.385128 6.804563 21 C 6.492886 8.744556 3.729573 4.826004 7.658778 22 C 7.211388 9.455623 4.874433 3.504826 8.265069 23 C 7.140186 9.337878 5.087539 2.591577 8.097773 24 C 6.328484 8.482488 4.253389 3.507619 7.288646 25 C 5.503265 7.689467 2.874846 4.829183 6.601176 26 C 4.050941 4.386442 4.434772 11.359032 4.682194 27 C 4.430513 4.484120 5.200337 11.544820 4.808410 28 C 5.519354 5.071419 6.546354 12.862776 5.666715 29 C 6.209815 5.545572 7.213225 13.940850 6.346469 30 C 5.946008 5.462880 6.687086 13.797208 6.251078 31 C 4.933666 4.903656 5.360353 12.570285 5.468109 32 H 2.097514 2.150111 6.315030 9.560586 1.080776 33 H 3.230457 2.143937 6.154088 12.242305 3.145044 34 H 3.194367 4.962596 1.955002 8.166179 4.319775 35 H 5.088854 6.145444 3.317596 10.940949 6.150018 36 H 6.893182 8.935741 3.344482 7.700192 8.190584 37 H 6.857762 9.067897 4.065313 5.629715 8.050561 38 H 8.037312 10.262340 5.831529 3.484041 9.058579 39 H 6.592041 8.627478 4.893830 3.489340 7.429394 40 H 5.102295 7.179903 2.528549 5.643156 6.177580 41 H 4.216868 4.530040 4.953499 10.749833 4.598670 42 H 7.157484 6.272611 8.286142 14.944529 7.173643 43 H 6.738402 6.140207 7.440223 14.700198 7.020499 44 H 3.260411 3.963806 4.084839 10.963427 4.120342 45 H 2.509948 4.179080 2.754980 9.207430 3.738194 46 H 5.625044 6.938763 3.005920 9.654453 6.645539 47 H 6.629965 7.919568 3.470351 10.540733 7.734837 48 H 6.094970 6.952548 4.187796 11.337911 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527187 1.506703 2.481805 17 C 7.230656 4.805990 4.827226 3.916559 4.667322 18 C 6.670958 4.391131 4.280516 3.673817 4.351480 19 C 10.335391 8.959422 8.936867 8.923733 9.274867 20 C 7.370408 5.364969 5.292843 4.938516 5.488138 21 C 8.349510 6.398492 6.529743 6.144854 6.774795 22 C 9.219711 7.474788 7.595515 7.342141 7.890753 23 C 9.218278 7.666793 7.632430 7.541539 7.939971 24 C 8.339371 6.828925 6.607427 6.601069 6.881218 25 C 7.372644 5.635465 5.354674 5.241006 5.571219 26 C 3.312733 2.514789 1.525449 2.537097 3.000097 27 C 3.714732 3.580271 2.535294 3.621697 3.665548 28 C 4.381194 4.715811 3.805695 4.765109 4.657544 29 C 4.703031 5.072918 4.347159 5.118547 5.098358 30 C 4.386478 4.384754 3.844005 4.416999 4.641249 31 C 3.696644 3.103812 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582474 4.881408 5.917501 34 H 4.338359 2.647769 1.931233 2.503913 3.102228 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154702 5.766956 5.886562 4.952449 5.664194 37 H 8.592829 6.547686 6.816043 6.306842 7.048670 38 H 10.053747 8.333339 8.554988 8.272090 8.869210 39 H 8.586421 7.286730 6.950443 7.077779 7.223696 40 H 6.827714 5.151600 4.641310 4.617609 4.798623 41 H 3.987653 3.823204 2.730369 3.865653 3.818626 42 H 5.533644 6.119654 5.429922 6.168927 6.062172 43 H 5.039559 5.061269 4.689257 5.087833 5.352315 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177412 46 H 6.054653 4.216479 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884432 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254686 5.767871 10.308140 6.777411 27 C 4.880027 7.248858 6.573118 10.557999 7.394240 28 C 6.129725 8.535385 7.921593 11.895707 8.771852 29 C 6.575767 8.987853 8.559758 12.934515 9.560391 30 C 5.868088 8.212969 7.964354 12.740877 9.099209 31 C 4.528523 6.854988 6.612105 11.494071 7.768918 32 H 6.749543 7.925227 7.022351 8.811719 7.094470 33 H 5.745170 7.656528 7.228625 11.258706 8.076338 34 H 2.469005 4.220073 3.205840 7.110684 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821464 2.743588 2.723886 4.582665 2.157448 38 H 6.860637 5.068829 4.645556 2.670836 3.401869 39 H 6.182477 5.870403 4.631770 2.672967 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305177 9.805957 6.940206 42 H 7.639349 10.053361 9.635627 13.953607 10.630649 43 H 6.506934 8.764948 8.657313 13.625832 9.867033 44 H 3.398050 5.168764 5.020368 9.876422 6.134002 45 H 2.560497 3.945745 3.543678 8.122161 4.482044 46 H 2.769921 4.798409 4.201916 8.595173 5.103457 47 H 2.685977 4.466585 4.389348 9.435854 5.581476 48 H 3.436686 5.699921 5.408046 10.257090 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040895 9.082714 9.042491 7.942156 6.732843 27 C 8.717577 9.627870 9.390112 8.176980 7.091300 28 C 10.097751 11.009890 10.750476 9.516801 8.453491 29 C 10.848411 11.859585 11.726866 10.548802 9.404984 30 C 10.320808 11.430465 11.459397 10.376075 9.145197 31 C 8.966017 10.097972 10.185438 9.152734 7.891727 32 H 7.855115 8.292053 8.021460 7.269443 6.775251 33 H 9.084470 10.038630 10.092042 9.194113 8.147763 34 H 5.126707 6.014281 5.856837 4.743275 3.560549 35 H 6.797675 8.066558 8.396306 7.543776 6.170809 36 H 2.929200 4.245971 5.260070 5.268876 4.273233 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078466 8.709052 7.443285 6.458505 42 H 11.925466 12.926080 12.765316 11.567001 10.444363 43 H 11.040937 12.202738 12.315653 11.279320 10.015980 44 H 7.088906 8.242557 8.555248 7.784627 6.554403 45 H 5.413233 6.510741 6.810516 6.097418 4.912170 46 H 6.457248 7.444825 7.323600 6.168202 4.937893 47 H 6.777361 7.933152 8.086284 7.122011 5.809906 48 H 7.837635 8.941627 8.944119 7.835742 6.553166 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484461 7.252506 7.258336 33 H 3.142404 3.628096 4.034511 4.052575 3.612981 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308592 8.324096 9.605183 10.027068 9.207984 37 H 8.336804 9.153524 10.518910 11.155219 10.503603 38 H 10.057920 10.648527 12.032129 12.851664 12.376148 39 H 8.168908 8.220482 9.508693 10.633690 10.601932 40 H 5.918600 6.161045 7.501573 8.503040 8.335595 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319336 3.650766 4.733181 5.439850 5.223316 47 H 4.010576 4.727228 5.639681 5.964334 5.413318 48 H 2.673699 3.195871 3.932204 4.244273 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949143 4.921898 0.000000 35 H 2.822888 7.125385 4.809192 3.502663 0.000000 36 H 7.853011 8.730445 8.587267 5.259493 5.208006 37 H 9.127591 8.313441 9.264082 5.654012 6.806367 38 H 11.028570 9.041779 10.877265 7.036084 8.933869 39 H 9.453535 7.321991 9.464190 5.025978 8.083249 40 H 7.140077 6.421696 7.561861 2.777182 5.630804 41 H 3.363077 5.298593 4.172499 3.177008 4.518751 42 H 3.383904 8.037438 4.816947 6.932151 6.048094 43 H 2.131886 8.047868 4.133094 6.555889 4.557089 44 H 2.787654 5.156051 2.701675 3.637427 2.575940 45 H 4.093571 4.586325 3.795191 2.552132 3.022851 46 H 4.244919 7.387758 6.231212 2.675506 3.059592 47 H 4.434744 8.578295 6.847061 3.910602 2.518631 48 H 3.076744 7.890723 5.746376 3.774045 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317752 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280592 4.949823 4.294459 0.000000 40 H 4.741469 4.290159 4.949891 2.472455 0.000000 41 H 8.230987 8.829775 10.121349 7.384093 5.482579 42 H 11.088491 12.237612 13.923251 11.611242 9.522313 43 H 9.710551 11.139526 13.116370 11.558382 9.249114 44 H 6.064537 7.097480 9.047514 8.299552 6.114896 45 H 4.854235 5.511535 7.326986 6.669359 4.602986 46 H 5.806722 6.889501 8.470135 6.394034 4.056477 47 H 5.354222 6.961466 8.863260 7.540219 5.150365 48 H 6.693297 8.112038 9.929966 8.103269 5.716618 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491739 6.394778 6.057142 4.763914 4.402875 47 H 4.895610 6.878817 5.992314 4.923306 4.823437 48 H 3.557414 5.140411 4.555973 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983092192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 -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 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000135 -0.000000467 -0.000000484 2 9 0.000000095 0.000000047 -0.000000058 3 9 0.000000653 0.000000843 0.000000357 4 8 0.000000183 0.000000196 0.000000093 5 7 -0.000000261 0.000000167 0.000000427 6 7 -0.000000324 0.000000132 0.000000472 7 7 -0.000000269 0.000000383 0.000000792 8 7 -0.000000053 -0.000000201 -0.000000303 9 7 -0.000000353 -0.000000410 0.000000015 10 6 -0.000000371 0.000000282 0.000000744 11 6 -0.000000307 0.000000168 0.000000583 12 6 -0.000000116 -0.000000002 0.000000130 13 6 0.000000042 0.000000110 0.000000040 14 6 0.000000174 -0.000000041 -0.000000252 15 6 0.000000393 0.000000043 -0.000000383 16 6 0.000000096 -0.000000291 -0.000000260 17 6 -0.000000219 -0.000000545 -0.000000481 18 6 -0.000000139 -0.000000378 -0.000000364 19 6 -0.000000607 -0.000000221 -0.000000306 20 6 -0.000000195 -0.000000385 -0.000000267 21 6 -0.000000349 -0.000000586 -0.000000235 22 6 -0.000000296 -0.000000606 -0.000000294 23 6 -0.000000235 -0.000000427 -0.000000079 24 6 -0.000000162 -0.000000228 0.000000053 25 6 -0.000000017 -0.000000234 -0.000000166 26 6 0.000000258 0.000000268 0.000000095 27 6 0.000000388 0.000000482 0.000000208 28 6 0.000000469 0.000000664 0.000000282 29 6 0.000000510 0.000000604 0.000000211 30 6 0.000000362 0.000000399 0.000000122 31 6 0.000000237 0.000000254 0.000000040 32 1 -0.000000443 0.000000322 0.000000860 33 1 -0.000000178 0.000000307 0.000000532 34 1 0.000000077 0.000000079 0.000000014 35 1 0.000000122 -0.000000126 -0.000000279 36 1 -0.000000305 -0.000000716 -0.000000575 37 1 -0.000000471 -0.000000700 -0.000000369 38 1 -0.000000571 -0.000000683 -0.000000303 39 1 -0.000000072 -0.000000055 -0.000000036 40 1 0.000000051 -0.000000077 -0.000000134 41 1 0.000000388 0.000000531 0.000000237 42 1 0.000000596 0.000000739 0.000000282 43 1 0.000000343 0.000000362 0.000000081 44 1 -0.000000196 -0.000000068 0.000000134 45 1 -0.000000261 -0.000000147 0.000000088 46 1 0.000000468 0.000000125 -0.000000332 47 1 0.000000472 -0.000000069 -0.000000574 48 1 0.000000527 0.000000155 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000040 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 55 DE= 5.00D-12 DEPred=-3.04D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00293 0.00327 0.00521 0.00787 Eigenvalues --- 0.01010 0.01094 0.01439 0.01486 0.01654 Eigenvalues --- 0.01824 0.01931 0.02010 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02277 Eigenvalues --- 0.02293 0.02302 0.02314 0.02322 0.02329 Eigenvalues --- 0.02512 0.02579 0.02624 0.03261 0.03642 Eigenvalues --- 0.04305 0.04741 0.04981 0.05130 0.05434 Eigenvalues --- 0.05550 0.05630 0.06005 0.06591 0.06776 Eigenvalues --- 0.07307 0.08297 0.08981 0.09513 0.12683 Eigenvalues --- 0.15459 0.15703 0.15849 0.15931 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16017 0.16033 0.16510 0.17249 0.17641 Eigenvalues --- 0.19138 0.19294 0.21189 0.22027 0.22208 Eigenvalues --- 0.22690 0.23050 0.23335 0.23576 0.23708 Eigenvalues --- 0.24051 0.24623 0.24899 0.24992 0.25038 Eigenvalues --- 0.25192 0.25376 0.25848 0.25887 0.26694 Eigenvalues --- 0.27784 0.28993 0.29530 0.30385 0.30940 Eigenvalues --- 0.32772 0.33743 0.34126 0.34561 0.34641 Eigenvalues --- 0.34727 0.34899 0.34986 0.35087 0.35473 Eigenvalues --- 0.35533 0.35563 0.35584 0.35588 0.35657 Eigenvalues --- 0.35806 0.35939 0.36059 0.36234 0.37040 Eigenvalues --- 0.39407 0.39556 0.40413 0.42467 0.42815 Eigenvalues --- 0.43417 0.44116 0.45781 0.46099 0.46718 Eigenvalues --- 0.47098 0.47261 0.47282 0.47767 0.48093 Eigenvalues --- 0.48455 0.48850 0.50089 0.51799 0.52418 Eigenvalues --- 0.53072 0.53943 0.55499 0.58908 0.60014 Eigenvalues --- 0.65730 0.68620 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.34636164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89361084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11404 0.00000 0.00000 0.00000 0.00000 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22825 -0.00000 0.00000 0.00000 0.00000 1.22825 D6 -0.88292 0.00000 0.00000 0.00000 0.00000 -0.88292 D7 -2.97944 -0.00000 0.00000 0.00000 0.00000 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 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D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.075673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973616 7.928340 6.666332 2 9 0 -2.012133 10.806837 2.820616 3 9 0 2.347957 9.408382 -0.072962 4 8 0 1.087473 8.426241 4.446929 5 7 0 1.127574 11.186104 5.097252 6 7 0 2.117612 10.906802 5.974737 7 7 0 2.737370 12.579440 4.591101 8 7 0 -0.487006 7.382594 6.488837 9 7 0 3.761040 4.252690 12.000337 10 6 0 3.055565 11.765506 5.631109 11 6 0 1.519752 12.182404 4.282826 12 6 0 -0.105052 10.428600 5.106126 13 6 0 -0.056466 9.192656 4.168624 14 6 0 -1.346562 8.331798 4.367053 15 6 0 -1.353489 7.107206 3.441438 16 6 0 -1.470710 7.876728 5.798015 17 6 0 -2.190334 7.236067 8.031322 18 6 0 -0.870732 7.019009 7.765155 19 6 0 2.981782 4.723937 11.286717 20 6 0 0.123786 6.437844 8.684454 21 6 0 -0.112197 6.381222 10.061858 22 6 0 0.818549 5.818635 10.917115 23 6 0 2.013396 5.306721 10.403143 24 6 0 2.264166 5.366680 9.030188 25 6 0 1.324680 5.928448 8.182354 26 6 0 0.058026 9.654069 2.719147 27 6 0 1.168269 9.311387 1.951951 28 6 0 1.265878 9.754715 0.644591 29 6 0 0.293974 10.539144 0.050134 30 6 0 -0.818772 10.888920 0.804408 31 6 0 -0.913279 10.444047 2.109431 32 1 0 4.001345 11.812159 6.152071 33 1 0 0.892537 12.581595 3.498832 34 1 0 0.947423 8.008165 5.317037 35 1 0 -2.208144 8.960379 4.131989 36 1 0 -2.740250 7.012061 8.932432 37 1 0 -1.024406 6.795956 10.475541 38 1 0 0.629928 5.780565 11.983623 39 1 0 3.191946 4.971110 8.633515 40 1 0 1.514350 5.970705 7.117098 41 1 0 1.950716 8.702610 2.383689 42 1 0 0.410679 10.865265 -0.976102 43 1 0 -1.614036 11.500548 0.395464 44 1 0 -0.927014 11.085902 4.822150 45 1 0 -0.255380 10.104998 6.135538 46 1 0 -0.463292 6.500786 3.615276 47 1 0 -2.237168 6.493021 3.627215 48 1 0 -1.365094 7.414013 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898951 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654685 4.233165 4.794042 0.000000 5 N 5.467614 3.896752 5.601851 2.835731 0.000000 6 N 5.938867 5.197429 6.234821 3.090076 1.352097 7 N 7.652103 5.369778 5.653383 4.471242 2.188382 8 N 2.551974 5.244740 7.429538 2.781649 4.360053 9 N 9.344389 12.670976 13.203883 9.034404 10.132125 10 C 7.221257 5.873626 6.212341 4.052945 2.082753 11 C 6.630876 4.062568 5.230106 3.784515 1.345254 12 C 4.112688 3.000596 5.820743 2.422003 1.446810 13 C 4.043118 2.871818 4.880455 1.404792 2.497626 14 C 2.845481 2.993371 5.875563 2.437176 3.847285 15 C 3.701218 3.808740 5.598850 2.951128 5.053197 16 C 1.736481 4.212313 7.169139 2.944774 4.265456 17 C 1.719293 6.319304 9.539101 5.000840 5.934650 18 C 2.540948 6.332370 8.803701 4.101889 5.336255 19 C 8.190417 11.559227 12.303987 8.004884 9.138226 20 C 3.986012 7.618060 9.511223 4.779020 6.035029 21 C 4.702222 8.696632 10.859587 6.094976 7.019347 22 C 6.074580 9.922107 11.662212 6.981063 7.923133 23 C 6.760690 10.195630 11.255414 6.787137 7.968959 24 C 6.291604 9.297356 9.960408 5.634872 7.115161 25 C 4.977273 7.980053 9.017055 4.499849 6.099152 26 C 5.267757 2.371651 3.619395 2.356385 3.024309 27 C 6.425996 3.620209 2.345494 2.648571 3.661849 28 C 7.587511 4.072764 1.343772 4.031681 4.679123 29 C 7.827357 3.614604 2.347897 4.942247 5.156243 30 C 6.911624 2.344343 3.604156 4.792339 4.722826 31 C 5.598135 1.358265 4.058460 3.679462 3.693617 32 H 7.999912 6.947747 6.874799 4.781485 3.124604 33 H 6.828835 3.470858 4.994521 4.266598 2.134850 34 H 4.147471 4.777411 5.742316 0.975443 3.190620 35 H 2.841469 2.273219 6.216139 3.353443 4.124633 36 H 2.455450 7.230821 10.617407 6.063918 6.862310 37 H 4.426261 8.698312 11.378423 6.592573 7.268453 38 H 6.772890 10.779823 12.707239 8.000669 8.768672 39 H 7.115418 9.743097 9.808386 5.821876 7.442643 40 H 4.917048 7.367769 8.013083 3.652627 5.606225 41 H 6.571877 4.508087 2.586707 2.253559 3.769446 42 H 8.859220 4.504276 2.586739 5.984660 6.123929 43 H 7.343903 2.553641 4.504882 5.758809 5.451799 44 H 4.190440 2.293796 6.123858 3.357491 2.075344 45 H 3.522554 3.816735 6.768169 2.733657 2.039459 46 H 4.201021 4.644617 5.473604 2.608428 5.165202 47 H 3.440746 4.394343 6.573737 3.932240 5.958819 48 H 4.593743 3.480185 4.883794 3.354570 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412298 6.403531 0.000000 9 N 9.126112 11.192830 7.630126 0.000000 10 C 1.317273 1.358438 5.700476 9.874571 0.000000 11 C 2.201627 1.317294 5.650817 11.289983 2.085760 12 C 2.433804 3.601489 3.366887 10.030886 3.471661 13 C 3.305595 4.410704 2.974067 10.015605 4.294550 14 C 4.606061 5.896708 2.478264 10.049564 5.724240 15 C 5.736120 6.928362 3.180136 10.371181 6.777476 16 C 4.699855 6.424957 1.299645 8.886712 5.969725 17 C 6.021813 8.041705 2.302619 7.750643 7.334596 18 C 5.220224 7.349246 1.381459 6.858760 6.519141 19 C 8.197057 10.324725 6.490039 1.156965 9.031890 20 C 5.593701 7.829786 2.467053 5.385127 6.804574 21 C 6.492879 8.744548 3.729572 4.826003 7.658771 22 C 7.211388 9.455623 4.874432 3.504826 8.265070 23 C 7.140206 9.337902 5.087539 2.591577 8.097798 24 C 6.328524 8.482530 4.253390 3.507618 7.288692 25 C 5.503301 7.689505 2.874848 4.829183 6.601217 26 C 4.050938 4.386444 4.434774 11.359035 4.682193 27 C 4.430509 4.484123 5.200338 11.544823 4.808409 28 C 5.519349 5.071421 6.546356 12.862779 5.666713 29 C 6.209810 5.545572 7.213226 13.940853 6.346466 30 C 5.946005 5.462879 6.687086 13.797212 6.251075 31 C 4.933664 4.903655 5.360354 12.570289 5.468107 32 H 2.097515 2.150111 6.315041 9.560624 1.080776 33 H 3.230456 2.143937 6.154095 12.242327 3.145044 34 H 3.194372 4.962605 1.955004 8.166182 4.319783 35 H 5.088855 6.145444 3.317597 10.940950 6.150019 36 H 6.893170 8.935725 3.344482 7.700191 8.190571 37 H 6.857738 9.067871 4.065311 5.629716 8.050535 38 H 8.037302 10.262329 5.831527 3.484041 9.058569 39 H 6.592096 8.627539 4.893831 3.489339 7.429459 40 H 5.102349 7.179959 2.528551 5.643156 6.177639 41 H 4.216864 4.530044 4.953500 10.749836 4.598670 42 H 7.157480 6.272611 8.286142 14.944532 7.173640 43 H 6.738399 6.140205 7.440224 14.700202 7.020496 44 H 3.260411 3.963804 4.084843 10.963439 4.120341 45 H 2.509948 4.179079 2.754987 9.207443 3.738194 46 H 5.625043 6.938769 3.005911 9.654437 6.645542 47 H 6.629965 7.919571 3.470345 10.540719 7.734838 48 H 6.094968 6.952550 4.187790 11.337898 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892460 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975867 2.527186 1.506703 2.481806 17 C 7.230644 4.805980 4.827221 3.916560 4.667327 18 C 6.670958 4.391129 4.280515 3.673816 4.351478 19 C 10.335413 8.959433 8.936871 8.923731 9.274856 20 C 7.370415 5.364973 5.292844 4.938515 5.488132 21 C 8.349502 6.398484 6.529738 6.144852 6.774792 22 C 9.219709 7.474785 7.595512 7.342139 7.890748 23 C 9.218296 7.666802 7.632434 7.541537 7.939961 24 C 8.339406 6.828946 6.607437 6.601069 6.881205 25 C 7.372675 5.635485 5.354685 5.241006 5.571206 26 C 3.312735 2.514788 1.525448 2.537098 3.000098 27 C 3.714735 3.580270 2.535294 3.621698 3.665550 28 C 4.381196 4.715810 3.805695 4.765109 4.657547 29 C 4.703032 5.072917 4.347159 5.118547 5.098360 30 C 4.386477 4.384754 3.844005 4.416999 4.641251 31 C 3.696643 3.103812 2.557417 3.121889 3.619742 32 H 3.128811 4.457660 5.221272 6.625656 7.626162 33 H 1.080463 2.866002 3.582476 4.881409 5.917505 34 H 4.338367 2.647772 1.931233 2.503912 3.102223 35 H 4.929645 2.743649 2.164489 1.092104 2.154425 36 H 8.154686 5.766942 5.886557 4.952449 5.664200 37 H 8.592804 6.547666 6.816031 6.306839 7.048671 38 H 10.053736 8.333330 8.554981 8.272087 8.869207 39 H 8.586471 7.286760 6.950459 7.077780 7.223679 40 H 6.827762 5.151631 4.641328 4.617611 4.798605 41 H 3.987658 3.823203 2.730369 3.865654 3.818627 42 H 5.533645 6.119653 5.429922 6.168927 6.062175 43 H 5.039557 5.061268 4.689256 5.087832 5.352317 44 H 2.734932 1.090096 2.183880 2.822804 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054657 4.216479 2.778105 2.167473 1.091061 47 H 6.849333 4.714009 3.512352 2.172934 1.092074 48 H 5.884435 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028612 2.501398 3.717470 1.398619 22 C 5.973411 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869806 6.254682 5.767871 10.308143 6.777411 27 C 4.880028 7.248857 6.573118 10.558002 7.394241 28 C 6.129725 8.535384 7.921593 11.895710 8.771853 29 C 6.575766 8.987850 8.559757 12.934518 9.560392 30 C 5.868086 8.212965 7.964353 12.740881 9.099209 31 C 4.528522 6.854983 6.612104 11.494074 7.768918 32 H 6.749545 7.925219 7.022355 8.811753 7.094483 33 H 5.745168 7.656516 7.228624 11.258726 8.076344 34 H 2.469004 4.220070 3.205839 7.110686 3.805756 35 H 2.119847 4.263609 4.330991 9.801679 5.703158 36 H 3.490551 1.079160 2.204014 6.596956 2.931539 37 H 4.821462 2.743591 2.723886 4.582665 2.157448 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779350 4.020153 2.684686 4.592767 2.146740 41 H 4.903657 7.155054 6.305177 9.805960 6.940207 42 H 7.639348 10.053359 9.635626 13.953610 10.630649 43 H 6.506932 8.764944 8.657311 13.625836 9.867033 44 H 3.398046 5.168751 5.020365 9.876432 6.134004 45 H 2.560495 3.945733 3.543676 8.122173 4.482048 46 H 2.769921 4.798414 4.201912 8.595158 5.103448 47 H 2.685979 4.466595 4.389347 9.435840 5.581471 48 H 3.436686 5.699926 5.408044 10.257078 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040889 9.082710 9.042494 7.942166 6.732852 27 C 8.717572 9.627866 9.390114 8.176989 7.091309 28 C 10.097746 11.009886 10.750478 9.516810 8.453499 29 C 10.848405 11.859581 11.726869 10.548811 9.404992 30 C 10.320803 11.430462 11.459399 10.376083 9.145204 31 C 8.966012 10.097968 10.185440 9.152742 7.891736 32 H 7.855109 8.292055 8.021488 7.269494 6.775296 33 H 9.084461 10.038627 10.092058 9.194143 8.147791 34 H 5.126701 6.014277 5.856840 4.743285 3.560560 35 H 6.797675 8.066558 8.396307 7.543778 6.170811 36 H 2.929202 4.245973 5.260069 5.268873 4.273230 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282435 9.078462 8.709054 7.443294 6.458514 42 H 11.925461 12.926077 12.765318 11.567009 10.444371 43 H 11.040932 12.202735 12.315656 11.279328 10.015988 44 H 7.088898 8.242554 8.555257 7.784646 6.554421 45 H 5.413225 6.510738 6.810526 6.097440 4.912191 46 H 6.457243 7.444817 7.323586 6.168185 4.937876 47 H 6.777362 7.933149 8.086273 7.121993 5.809888 48 H 7.837632 8.941621 8.944109 7.835729 6.553154 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649883 6.484458 7.252502 7.258332 33 H 3.142408 3.628103 4.034517 4.052579 3.612983 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759140 4.034345 4.986155 5.041293 4.089306 36 H 7.308588 8.324094 9.605182 10.027065 9.207979 37 H 8.336792 9.153513 10.518899 11.155209 10.503592 38 H 10.057913 10.648519 12.032121 12.851657 12.376141 39 H 8.168923 8.220497 9.508708 10.633704 10.601945 40 H 5.918617 6.161062 7.501588 8.503054 8.335608 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489877 5.708540 6.125554 5.417830 46 H 3.319339 3.650770 4.733186 5.439855 5.223320 47 H 4.010577 4.727230 5.639683 5.964336 5.413319 48 H 2.673700 3.195872 3.932205 4.244275 3.860191 31 32 33 34 35 31 C 0.000000 32 H 6.509086 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949151 4.921905 0.000000 35 H 2.822886 7.125386 4.809191 3.502663 0.000000 36 H 7.853005 8.730433 8.587250 5.259490 5.208006 37 H 9.127580 8.313415 9.264058 5.654001 6.806365 38 H 11.028563 9.041769 10.877254 7.036076 8.933869 39 H 9.453548 7.322065 9.464235 5.025994 8.083252 40 H 7.140091 6.421760 7.561903 2.777205 5.630807 41 H 3.363076 5.298591 4.172507 3.177008 4.518751 42 H 3.383904 8.037434 4.816950 6.932151 6.048093 43 H 2.131886 8.047865 4.133094 6.555889 4.557087 44 H 2.787654 5.156051 2.701672 3.637429 2.575939 45 H 4.093571 4.586326 3.795190 2.552134 3.022853 46 H 4.244922 7.387760 6.231218 2.675500 3.059592 47 H 4.434744 8.578297 6.847063 3.910598 2.518630 48 H 3.076746 7.890722 5.746380 3.774040 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317759 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280588 4.949823 4.294459 0.000000 40 H 4.741464 4.290158 4.949890 2.472456 0.000000 41 H 8.230987 8.829764 10.121341 7.384109 5.482598 42 H 11.088489 12.237601 13.923244 11.611255 9.522327 43 H 9.710545 11.139515 13.116364 11.558395 9.249126 44 H 6.064522 7.097461 9.047506 8.299579 6.114923 45 H 4.854220 5.511514 7.326977 6.669389 4.603019 46 H 5.806728 6.889500 8.470128 6.394012 4.056454 47 H 5.354234 6.961475 8.863260 7.540195 5.150339 48 H 6.693304 8.112038 9.929962 8.103252 5.716602 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572736 7.183110 6.061514 1.771511 0.000000 46 H 3.491743 6.394784 6.057146 4.763914 4.402873 47 H 4.895612 6.878818 5.992314 4.923305 4.823437 48 H 3.557413 5.140413 4.555976 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981857056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2420 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 2233. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000252 -0.000000464 -0.000000485 2 9 0.000000088 0.000000076 -0.000000089 3 9 0.000000699 0.000000810 0.000000326 4 8 0.000000273 0.000000194 0.000000075 5 7 -0.000000193 0.000000279 0.000000500 6 7 -0.000000375 0.000000127 0.000000524 7 7 -0.000000154 0.000000393 0.000000749 8 7 -0.000000108 -0.000000099 -0.000000264 9 7 -0.000000402 -0.000000364 -0.000000027 10 6 -0.000000387 0.000000287 0.000000710 11 6 -0.000000429 0.000000049 0.000000543 12 6 -0.000000090 0.000000063 0.000000122 13 6 -0.000000082 0.000000057 0.000000069 14 6 0.000000162 0.000000046 -0.000000290 15 6 0.000000331 0.000000018 -0.000000397 16 6 0.000000233 -0.000000351 -0.000000220 17 6 -0.000000169 -0.000000631 -0.000000522 18 6 -0.000000107 -0.000000371 -0.000000348 19 6 -0.000000319 -0.000000395 -0.000000061 20 6 -0.000000243 -0.000000376 -0.000000306 21 6 -0.000000412 -0.000000615 -0.000000227 22 6 -0.000000582 -0.000000540 -0.000000202 23 6 -0.000000257 -0.000000407 -0.000000131 24 6 -0.000000090 -0.000000162 -0.000000196 25 6 -0.000000018 -0.000000171 -0.000000216 26 6 0.000000297 0.000000249 0.000000094 27 6 0.000000381 0.000000460 0.000000227 28 6 0.000000412 0.000000700 0.000000302 29 6 0.000000513 0.000000588 0.000000209 30 6 0.000000351 0.000000415 0.000000152 31 6 0.000000232 0.000000264 -0.000000018 32 1 -0.000000437 0.000000309 0.000000860 33 1 -0.000000149 0.000000334 0.000000553 34 1 0.000000068 0.000000083 0.000000003 35 1 0.000000131 -0.000000142 -0.000000245 36 1 -0.000000317 -0.000000724 -0.000000589 37 1 -0.000000475 -0.000000774 -0.000000364 38 1 -0.000000602 -0.000000737 -0.000000258 39 1 0.000000008 -0.000000013 -0.000000042 40 1 0.000000095 -0.000000039 -0.000000094 41 1 0.000000388 0.000000511 0.000000238 42 1 0.000000593 0.000000741 0.000000282 43 1 0.000000349 0.000000372 0.000000089 44 1 -0.000000190 -0.000000099 0.000000181 45 1 -0.000000273 -0.000000163 0.000000056 46 1 0.000000491 0.000000116 -0.000000324 47 1 0.000000494 -0.000000055 -0.000000578 48 1 0.000000520 0.000000148 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000077 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 56 DE= -2.59D-11 DEPred=-6.08D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00266 0.00321 0.00365 0.00789 Eigenvalues --- 0.01002 0.01092 0.01418 0.01551 0.01664 Eigenvalues --- 0.01825 0.01931 0.02002 0.02123 0.02136 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02231 Eigenvalues --- 0.02238 0.02241 0.02249 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02315 0.02326 0.02332 Eigenvalues --- 0.02512 0.02579 0.02625 0.03262 0.03639 Eigenvalues --- 0.04366 0.04738 0.05087 0.05135 0.05450 Eigenvalues --- 0.05576 0.05635 0.05997 0.06611 0.06868 Eigenvalues --- 0.07358 0.08295 0.08981 0.09546 0.12715 Eigenvalues --- 0.15523 0.15753 0.15847 0.15959 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16033 0.16518 0.17451 0.17607 Eigenvalues --- 0.19220 0.19363 0.21196 0.22030 0.22305 Eigenvalues --- 0.22924 0.23080 0.23341 0.23584 0.23731 Eigenvalues --- 0.24097 0.24624 0.24932 0.24995 0.25046 Eigenvalues --- 0.25215 0.25419 0.25851 0.26114 0.26936 Eigenvalues --- 0.27901 0.29047 0.29527 0.30417 0.30937 Eigenvalues --- 0.32789 0.33871 0.34158 0.34567 0.34718 Eigenvalues --- 0.34730 0.34960 0.35059 0.35099 0.35476 Eigenvalues --- 0.35533 0.35565 0.35588 0.35595 0.35662 Eigenvalues --- 0.35819 0.35961 0.36065 0.36273 0.37147 Eigenvalues --- 0.39387 0.39617 0.40503 0.42483 0.42817 Eigenvalues --- 0.43426 0.44181 0.46096 0.46286 0.46725 Eigenvalues --- 0.47133 0.47274 0.47295 0.47869 0.48102 Eigenvalues --- 0.48511 0.48960 0.50249 0.51800 0.52440 Eigenvalues --- 0.53078 0.53945 0.55556 0.58909 0.60061 Eigenvalues --- 0.66140 0.68517 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.61622999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24335 0.75665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 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 0.000012 0.000004 NO Predicted change in Energy=-2.226023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973621 7.928329 6.666329 2 9 0 -2.012132 10.806843 2.820618 3 9 0 2.347952 9.408377 -0.072965 4 8 0 1.087470 8.426238 4.446927 5 7 0 1.127579 11.186099 5.097253 6 7 0 2.117615 10.906794 5.974740 7 7 0 2.737383 12.579426 4.591101 8 7 0 -0.487007 7.382598 6.488838 9 7 0 3.761046 4.252707 12.000340 10 6 0 3.055573 11.765492 5.631111 11 6 0 1.519763 12.182395 4.282826 12 6 0 -0.105050 10.428600 5.106126 13 6 0 -0.056467 9.192656 4.168624 14 6 0 -1.346566 8.331801 4.367054 15 6 0 -1.353497 7.107211 3.441437 16 6 0 -1.470712 7.876728 5.798015 17 6 0 -2.190338 7.236056 8.031318 18 6 0 -0.870735 7.019007 7.765154 19 6 0 2.981787 4.723950 11.286720 20 6 0 0.123785 6.437845 8.684453 21 6 0 -0.112205 6.381208 10.061856 22 6 0 0.818542 5.818624 10.917114 23 6 0 2.013399 5.306730 10.403144 24 6 0 2.264177 5.366704 9.030192 25 6 0 1.324689 5.928468 8.182357 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168266 9.311385 1.951949 28 6 0 1.265874 9.754712 0.644589 29 6 0 0.293972 10.539145 0.050134 30 6 0 -0.818772 10.888924 0.804409 31 6 0 -0.913279 10.444050 2.109432 32 1 0 4.001353 11.812141 6.152073 33 1 0 0.892550 12.581589 3.498831 34 1 0 0.947420 8.008164 5.317036 35 1 0 -2.208146 8.960385 4.131993 36 1 0 -2.740255 7.012045 8.932426 37 1 0 -1.024422 6.795926 10.475537 38 1 0 0.629915 5.780543 11.983620 39 1 0 3.191964 4.971150 8.633520 40 1 0 1.514365 5.970737 7.117103 41 1 0 1.950711 8.702605 2.383687 42 1 0 0.410677 10.865265 -0.976103 43 1 0 -1.614035 11.500553 0.395466 44 1 0 -0.927009 11.085905 4.822152 45 1 0 -0.255379 10.104997 6.135538 46 1 0 -0.463301 6.500788 3.615271 47 1 0 -2.237177 6.493027 3.627214 48 1 0 -1.365105 7.414020 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898958 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654687 4.233166 4.794041 0.000000 5 N 5.467624 3.896754 5.601853 2.835730 0.000000 6 N 5.938875 5.197431 6.234825 3.090076 1.352097 7 N 7.652113 5.369781 5.653381 4.471238 2.188382 8 N 2.551974 5.244740 7.429537 2.781647 4.360048 9 N 9.344389 12.670974 13.203880 9.034402 10.132111 10 C 7.221266 5.873629 6.212343 4.052942 2.082753 11 C 6.630888 4.062571 5.230104 3.784511 1.345254 12 C 4.112698 3.000597 5.820744 2.422003 1.446810 13 C 4.043122 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701211 3.808739 5.598849 2.951129 5.053197 16 C 1.736481 4.212315 7.169139 2.944774 4.265457 17 C 1.719293 6.319309 9.539101 5.000841 5.934657 18 C 2.540948 6.332372 8.803700 4.101890 5.336255 19 C 8.190417 11.559225 12.303984 8.004882 9.138213 20 C 3.986012 7.618061 9.511222 4.779019 6.035025 21 C 4.702222 8.696637 10.859591 6.094981 7.019354 22 C 6.074580 9.922111 11.662214 6.981066 7.923135 23 C 6.760690 10.195629 11.255412 6.787135 7.968948 24 C 6.291605 9.297351 9.960401 5.634865 7.115140 25 C 4.977274 7.980048 9.017048 4.499840 6.099131 26 C 5.267760 2.371651 3.619395 2.356385 3.024310 27 C 6.425997 3.620209 2.345494 2.648570 3.661850 28 C 7.587512 4.072764 1.343772 4.031680 4.679125 29 C 7.827359 3.614604 2.347897 4.942246 5.156245 30 C 6.911628 2.344343 3.604156 4.792339 4.722828 31 C 5.598140 1.358265 4.058460 3.679462 3.693619 32 H 7.999920 6.947749 6.874802 4.781483 3.124604 33 H 6.828847 3.470861 4.994516 4.266593 2.134850 34 H 4.147473 4.777411 5.742316 0.975443 3.190616 35 H 2.841469 2.273221 6.216140 3.353443 4.124633 36 H 2.455450 7.230826 10.617406 6.063920 6.862319 37 H 4.426260 8.698322 11.378431 6.592582 7.268471 38 H 6.772890 10.779829 12.707244 8.000675 8.768680 39 H 7.115419 9.743088 9.808375 5.821864 7.442611 40 H 4.917050 7.367760 8.013071 3.652611 5.606193 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123931 43 H 7.343908 2.553640 4.504882 5.758809 5.451801 44 H 4.190453 2.293797 6.123858 3.357491 2.075344 45 H 3.522565 3.816735 6.768169 2.733657 2.039459 46 H 4.201016 4.644616 5.473600 2.608429 5.165202 47 H 3.440735 4.394343 6.573736 3.932240 5.958819 48 H 4.593737 3.480183 4.883794 3.354573 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412291 6.403524 0.000000 9 N 9.126094 11.192808 7.630126 0.000000 10 C 1.317273 1.358438 5.700468 9.874549 0.000000 11 C 2.201627 1.317294 5.650812 11.289966 2.085760 12 C 2.433804 3.601489 3.366884 10.030879 3.471661 13 C 3.305595 4.410702 2.974066 10.015602 4.294549 14 C 4.606061 5.896707 2.478264 10.049565 5.724238 15 C 5.736121 6.928360 3.180141 10.371189 6.777475 16 C 4.699854 6.424957 1.299645 8.886712 5.969724 17 C 6.021818 8.041711 2.302619 7.750643 7.334601 18 C 5.220221 7.349244 1.381459 6.858761 6.519138 19 C 8.197041 10.324705 6.490039 1.156965 9.031870 20 C 5.593694 7.829779 2.467053 5.385128 6.804565 21 C 6.492884 8.744553 3.729573 4.826003 7.658775 22 C 7.211388 9.455624 4.874433 3.504826 8.265069 23 C 7.140192 9.337885 5.087539 2.591576 8.097780 24 C 6.328496 8.482499 4.253389 3.507619 7.288659 25 C 5.503275 7.689477 2.874847 4.829183 6.601187 26 C 4.050941 4.386443 4.434773 11.359033 4.682194 27 C 4.430512 4.484121 5.200337 11.544820 4.808410 28 C 5.519353 5.071420 6.546355 12.862776 5.666715 29 C 6.209814 5.545573 7.213225 13.940850 6.346469 30 C 5.946008 5.462881 6.687086 13.797209 6.251078 31 C 4.933666 4.903656 5.360354 12.570287 5.468110 32 H 2.097515 2.150111 6.315033 9.560597 1.080776 33 H 3.230456 2.143937 6.154090 12.242312 3.145044 34 H 3.194368 4.962598 1.955002 8.166180 4.319776 35 H 5.088854 6.145445 3.317596 10.940949 6.150018 36 H 6.893177 8.935734 3.344482 7.700192 8.190578 37 H 6.857755 9.067890 4.065313 5.629715 8.050554 38 H 8.037309 10.262337 5.831528 3.484041 9.058576 39 H 6.592057 8.627495 4.893830 3.489339 7.429412 40 H 5.102310 7.179918 2.528549 5.643156 6.177595 41 H 4.216867 4.530041 4.953499 10.749833 4.598669 42 H 7.157484 6.272612 8.286142 14.944529 7.173643 43 H 6.738402 6.140208 7.440224 14.700200 7.020499 44 H 3.260411 3.963806 4.084841 10.963432 4.120342 45 H 2.509948 4.179080 2.754983 9.207436 3.738194 46 H 5.625043 6.938765 3.005917 9.654448 6.645540 47 H 6.629965 7.919569 3.470349 10.540728 7.734837 48 H 6.094970 6.952549 4.187794 11.337906 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975868 2.527186 1.506703 2.481806 17 C 7.230651 4.805987 4.827224 3.916559 4.667324 18 C 6.670958 4.391131 4.280516 3.673817 4.351479 19 C 10.335398 8.959426 8.936868 8.923732 9.274863 20 C 7.370410 5.364971 5.292843 4.938516 5.488136 21 C 8.349508 6.398491 6.529742 6.144854 6.774794 22 C 9.219711 7.474789 7.595515 7.342141 7.890751 23 C 9.218283 7.666797 7.632431 7.541538 7.939968 24 C 8.339381 6.828932 6.607430 6.601069 6.881214 25 C 7.372653 5.635471 5.354677 5.241006 5.571215 26 C 3.312734 2.514788 1.525449 2.537098 3.000097 27 C 3.714733 3.580270 2.535294 3.621698 3.665548 28 C 4.381195 4.715811 3.805695 4.765109 4.657545 29 C 4.703032 5.072918 4.347159 5.118547 5.098359 30 C 4.386479 4.384754 3.844005 4.416999 4.641250 31 C 3.696645 3.103813 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582475 4.881409 5.917503 34 H 4.338361 2.647770 1.931233 2.503913 3.102227 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154696 5.766951 5.886560 4.952449 5.664196 37 H 8.592823 6.547681 6.816040 6.306842 7.048670 38 H 10.053744 8.333338 8.554987 8.272090 8.869208 39 H 8.586435 7.286739 6.950448 7.077780 7.223690 40 H 6.827727 5.151609 4.641315 4.617610 4.798617 41 H 3.987654 3.823204 2.730369 3.865653 3.818627 42 H 5.533645 6.119654 5.429922 6.168927 6.062173 43 H 5.039560 5.061269 4.689257 5.087833 5.352315 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054654 4.216479 2.778104 2.167473 1.091062 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158734 3.753400 2.486608 3.719396 1.397762 26 C 3.869807 6.254684 5.767871 10.308140 6.777411 27 C 4.880027 7.248857 6.573117 10.557999 7.394240 28 C 6.129725 8.535385 7.921593 11.895707 8.771852 29 C 6.575767 8.987852 8.559757 12.934515 9.560391 30 C 5.868087 8.212968 7.964354 12.740878 9.099209 31 C 4.528523 6.854986 6.612105 11.494072 7.768918 32 H 6.749543 7.925222 7.022350 8.811728 7.094472 33 H 5.745169 7.656524 7.228625 11.258712 8.076340 34 H 2.469004 4.220072 3.205839 7.110684 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182477 5.870402 4.631770 2.672966 3.401105 40 H 3.779350 4.020155 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805957 6.940205 42 H 7.639349 10.053361 9.635626 13.953608 10.630649 43 H 6.506934 8.764947 8.657313 13.625833 9.867033 44 H 3.398049 5.168760 5.020368 9.876426 6.134004 45 H 2.560496 3.945741 3.543677 8.122166 4.482046 46 H 2.769921 4.798411 4.201915 8.595168 5.103454 47 H 2.685977 4.466588 4.389347 9.435849 5.581474 48 H 3.436686 5.699922 5.408046 10.257086 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040894 9.082713 9.042492 7.942159 6.732845 27 C 8.717576 9.627868 9.390112 8.176982 7.091302 28 C 10.097749 11.009889 10.750476 9.516803 8.453493 29 C 10.848409 11.859584 11.726867 10.548804 9.404986 30 C 10.320807 11.430465 11.459398 10.376077 9.145199 31 C 8.966017 10.097971 10.185439 9.152736 7.891730 32 H 7.855113 8.292053 8.021467 7.269457 6.775263 33 H 9.084468 10.038630 10.092047 9.194122 8.147771 34 H 5.126705 6.014280 5.856838 4.743278 3.560552 35 H 6.797675 8.066558 8.396307 7.543776 6.170809 36 H 2.929200 4.245972 5.260070 5.268875 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282438 9.078465 8.709052 7.443287 6.458507 42 H 11.925464 12.926079 12.765316 11.567003 10.444365 43 H 11.040937 12.202738 12.315654 11.279322 10.015982 44 H 7.088905 8.242557 8.555252 7.784634 6.554409 45 H 5.413232 6.510742 6.810520 6.097426 4.912177 46 H 6.457246 7.444822 7.323595 6.168197 4.937888 47 H 6.777361 7.933150 8.086280 7.122005 5.809900 48 H 7.837634 8.941625 8.944116 7.835738 6.553162 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649885 6.484461 7.252506 7.258336 33 H 3.142405 3.628098 4.034513 4.052577 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308590 8.324095 9.605183 10.027067 9.207983 37 H 8.336801 9.153522 10.518907 11.155217 10.503601 38 H 10.057918 10.648525 12.032127 12.851662 12.376146 39 H 8.168912 8.220486 9.508696 10.633694 10.601935 40 H 5.918605 6.161049 7.501576 8.503044 8.335598 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955996 4.024024 45 H 3.460243 4.489877 5.708540 6.125554 5.417831 46 H 3.319337 3.650767 4.733182 5.439851 5.223316 47 H 4.010577 4.727229 5.639682 5.964335 5.413318 48 H 2.673700 3.195872 3.932205 4.244274 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949145 4.921900 0.000000 35 H 2.822888 7.125385 4.809192 3.502663 0.000000 36 H 7.853009 8.730439 8.587261 5.259491 5.208006 37 H 9.127589 8.313433 9.264076 5.654009 6.806367 38 H 11.028569 9.041776 10.877263 7.036082 8.933869 39 H 9.453538 7.322012 9.464202 5.025983 8.083250 40 H 7.140081 6.421712 7.561872 2.777189 5.630805 41 H 3.363077 5.298592 4.172501 3.177007 4.518751 42 H 3.383904 8.037438 4.816949 6.932151 6.048094 43 H 2.131886 8.047869 4.133096 6.555889 4.557089 44 H 2.787654 5.156051 2.701675 3.637428 2.575940 45 H 4.093571 4.586325 3.795191 2.552133 3.022851 46 H 4.244919 7.387758 6.231214 2.675504 3.059592 47 H 4.434744 8.578295 6.847063 3.910601 2.518631 48 H 3.076744 7.890723 5.746378 3.774044 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317753 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290159 4.949890 2.472455 0.000000 41 H 8.230986 8.829772 10.121347 7.384097 5.482584 42 H 11.088490 12.237609 13.923249 11.611245 9.522316 43 H 9.710549 11.139524 13.116369 11.558386 9.249117 44 H 6.064532 7.097476 9.047514 8.299560 6.114904 45 H 4.854230 5.511531 7.326985 6.669369 4.602996 46 H 5.806724 6.889500 8.470132 6.394027 4.056470 47 H 5.354226 6.961468 8.863259 7.540211 5.150357 48 H 6.693299 8.112038 9.929965 8.103264 5.716614 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498832 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491740 6.394780 6.057143 4.763914 4.402874 47 H 4.895611 6.878817 5.992314 4.923306 4.823437 48 H 3.557415 5.140412 4.555973 4.423724 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982805393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000000 -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 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2360 2242. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000082 -0.000000485 -0.000000499 2 9 0.000000109 0.000000045 -0.000000061 3 9 0.000000650 0.000000840 0.000000357 4 8 0.000000180 0.000000194 0.000000081 5 7 -0.000000299 0.000000216 0.000000358 6 7 -0.000000241 0.000000070 0.000000615 7 7 -0.000000374 0.000000313 0.000000784 8 7 -0.000000018 -0.000000209 -0.000000264 9 7 -0.000000442 -0.000000350 -0.000000069 10 6 -0.000000375 0.000000327 0.000000681 11 6 -0.000000191 0.000000283 0.000000533 12 6 -0.000000192 -0.000000058 0.000000128 13 6 0.000000061 0.000000103 0.000000032 14 6 0.000000182 -0.000000041 -0.000000235 15 6 0.000000396 0.000000048 -0.000000385 16 6 -0.000000008 -0.000000220 -0.000000357 17 6 -0.000000169 -0.000000561 -0.000000508 18 6 -0.000000170 -0.000000423 -0.000000205 19 6 -0.000000191 -0.000000477 0.000000074 20 6 -0.000000202 -0.000000379 -0.000000298 21 6 -0.000000393 -0.000000570 -0.000000327 22 6 -0.000000543 -0.000000516 -0.000000214 23 6 -0.000000335 -0.000000363 -0.000000179 24 6 -0.000000131 -0.000000182 -0.000000223 25 6 -0.000000095 -0.000000183 -0.000000163 26 6 0.000000254 0.000000273 0.000000097 27 6 0.000000397 0.000000477 0.000000200 28 6 0.000000479 0.000000659 0.000000276 29 6 0.000000511 0.000000606 0.000000206 30 6 0.000000359 0.000000405 0.000000122 31 6 0.000000208 0.000000266 0.000000051 32 1 -0.000000456 0.000000311 0.000000860 33 1 -0.000000164 0.000000282 0.000000562 34 1 0.000000079 0.000000079 0.000000021 35 1 0.000000127 -0.000000123 -0.000000278 36 1 -0.000000292 -0.000000719 -0.000000588 37 1 -0.000000470 -0.000000720 -0.000000366 38 1 -0.000000565 -0.000000711 -0.000000244 39 1 -0.000000008 -0.000000066 -0.000000030 40 1 0.000000068 -0.000000067 -0.000000133 41 1 0.000000388 0.000000525 0.000000236 42 1 0.000000595 0.000000739 0.000000280 43 1 0.000000344 0.000000364 0.000000082 44 1 -0.000000192 -0.000000062 0.000000132 45 1 -0.000000259 -0.000000145 0.000000117 46 1 0.000000474 0.000000121 -0.000000333 47 1 0.000000469 -0.000000069 -0.000000571 48 1 0.000000526 0.000000158 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000359 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 0.000000022 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 57 DE= 3.50D-11 DEPred=-2.23D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00292 0.00326 0.00463 0.00788 Eigenvalues --- 0.01008 0.01095 0.01434 0.01511 0.01656 Eigenvalues --- 0.01825 0.01931 0.02009 0.02123 0.02134 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02302 0.02316 0.02322 0.02329 Eigenvalues --- 0.02512 0.02582 0.02624 0.03261 0.03642 Eigenvalues --- 0.04325 0.04742 0.04987 0.05132 0.05440 Eigenvalues --- 0.05555 0.05631 0.06004 0.06594 0.06800 Eigenvalues --- 0.07310 0.08296 0.08988 0.09524 0.12697 Eigenvalues --- 0.15472 0.15731 0.15857 0.15944 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16032 0.16528 0.17295 0.17650 Eigenvalues --- 0.19179 0.19302 0.21190 0.22028 0.22265 Eigenvalues --- 0.22768 0.23062 0.23335 0.23583 0.23710 Eigenvalues --- 0.24063 0.24624 0.24907 0.24993 0.25041 Eigenvalues --- 0.25200 0.25399 0.25851 0.25924 0.26814 Eigenvalues --- 0.27801 0.29000 0.29530 0.30399 0.30953 Eigenvalues --- 0.32789 0.33805 0.34129 0.34563 0.34668 Eigenvalues --- 0.34728 0.34919 0.34996 0.35088 0.35474 Eigenvalues --- 0.35533 0.35563 0.35585 0.35590 0.35657 Eigenvalues --- 0.35810 0.35945 0.36062 0.36253 0.37081 Eigenvalues --- 0.39430 0.39574 0.40368 0.42454 0.42817 Eigenvalues --- 0.43421 0.44192 0.45956 0.46098 0.46722 Eigenvalues --- 0.47100 0.47267 0.47291 0.47801 0.48090 Eigenvalues --- 0.48478 0.48880 0.50128 0.51810 0.52440 Eigenvalues --- 0.53074 0.53951 0.55513 0.58988 0.60069 Eigenvalues --- 0.65889 0.68833 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.88216722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92987980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 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D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 0.00000 -0.00000 -0.00000 -3.11642 D88 0.01592 -0.00000 0.00000 -0.00000 -0.00000 0.01592 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D92 -3.13066 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D93 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D96 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D97 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 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0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.119866D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973619 7.928336 6.666332 2 9 0 -2.012132 10.806841 2.820617 3 9 0 2.347954 9.408376 -0.072964 4 8 0 1.087471 8.426239 4.446928 5 7 0 1.127578 11.186102 5.097251 6 7 0 2.117617 10.906799 5.974736 7 7 0 2.737378 12.579432 4.591096 8 7 0 -0.487007 7.382597 6.488839 9 7 0 3.761043 4.252698 12.000339 10 6 0 3.055572 11.765499 5.631105 11 6 0 1.519759 12.182399 4.282823 12 6 0 -0.105050 10.428601 5.106126 13 6 0 -0.056466 9.192656 4.168624 14 6 0 -1.346565 8.331801 4.367055 15 6 0 -1.353495 7.107210 3.441439 16 6 0 -1.470711 7.876730 5.798017 17 6 0 -2.190337 7.236062 8.031321 18 6 0 -0.870734 7.019008 7.765156 19 6 0 2.981785 4.723943 11.286719 20 6 0 0.123785 6.437845 8.684454 21 6 0 -0.112207 6.381203 10.061856 22 6 0 0.818540 5.818618 10.917114 23 6 0 2.013397 5.306725 10.403144 24 6 0 2.264176 5.366703 9.030192 25 6 0 1.324689 5.928469 8.182357 26 6 0 0.058025 9.654069 2.719147 27 6 0 1.168267 9.311384 1.951950 28 6 0 1.265876 9.754711 0.644590 29 6 0 0.293973 10.539143 0.050134 30 6 0 -0.818771 10.888921 0.804408 31 6 0 -0.913278 10.444048 2.109431 32 1 0 4.001353 11.812149 6.152065 33 1 0 0.892543 12.581592 3.498829 34 1 0 0.947421 8.008164 5.317037 35 1 0 -2.208145 8.960384 4.131993 36 1 0 -2.740254 7.012054 8.932430 37 1 0 -1.024424 6.795921 10.475538 38 1 0 0.629912 5.780534 11.983620 39 1 0 3.191964 4.971149 8.633520 40 1 0 1.514366 5.970740 7.117104 41 1 0 1.950713 8.702606 2.383688 42 1 0 0.410678 10.865263 -0.976103 43 1 0 -1.614034 11.500550 0.395465 44 1 0 -0.927010 11.085904 4.822152 45 1 0 -0.255377 10.104998 6.135538 46 1 0 -0.463299 6.500788 3.615274 47 1 0 -2.237175 6.493026 3.627217 48 1 0 -1.365103 7.414018 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898956 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654687 4.233166 4.794041 0.000000 5 N 5.467620 3.896753 5.601852 2.835731 0.000000 6 N 5.938874 5.197430 6.234821 3.090076 1.352097 7 N 7.652109 5.369778 5.653379 4.471240 2.188382 8 N 2.551974 5.244740 7.429538 2.781648 4.360052 9 N 9.344390 12.670976 13.203881 9.034403 10.132120 10 C 7.221264 5.873626 6.212339 4.052943 2.082753 11 C 6.630883 4.062568 5.230104 3.784513 1.345254 12 C 4.112694 3.000597 5.820744 2.422003 1.446810 13 C 4.043121 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701214 3.808740 5.598850 2.951129 5.053197 16 C 1.736481 4.212315 7.169139 2.944774 4.265457 17 C 1.719293 6.319308 9.539101 5.000841 5.934655 18 C 2.540948 6.332372 8.803701 4.101890 5.336257 19 C 8.190418 11.559227 12.303985 8.004883 9.138222 20 C 3.986012 7.618061 9.511223 4.779020 6.035029 21 C 4.702222 8.696639 10.859592 6.094983 7.019361 22 C 6.074580 9.922113 11.662215 6.981068 7.923143 23 C 6.760691 10.195630 11.255412 6.787136 7.968955 24 C 6.291605 9.297351 9.960400 5.634865 7.115144 25 C 4.977274 7.980047 9.017048 4.499840 6.099134 26 C 5.267759 2.371651 3.619395 2.356385 3.024309 27 C 6.425997 3.620209 2.345494 2.648570 3.661849 28 C 7.587512 4.072764 1.343772 4.031680 4.679123 29 C 7.827358 3.614604 2.347897 4.942246 5.156243 30 C 6.911626 2.344343 3.604156 4.792339 4.722827 31 C 5.598138 1.358265 4.058460 3.679462 3.693617 32 H 7.999919 6.947747 6.874797 4.781483 3.124604 33 H 6.828841 3.470857 4.994519 4.266596 2.134850 34 H 4.147472 4.777411 5.742315 0.975443 3.190619 35 H 2.841469 2.273221 6.216140 3.353443 4.124632 36 H 2.455449 7.230824 10.617406 6.063919 6.862317 37 H 4.426260 8.698325 11.378433 6.592585 7.268478 38 H 6.772890 10.779832 12.707246 8.000677 8.768689 39 H 7.115419 9.743087 9.808374 5.821863 7.442615 40 H 4.917051 7.367758 8.013069 3.652609 5.606194 41 H 6.571877 4.508087 2.586707 2.253558 3.769446 42 H 8.859222 4.504276 2.586739 5.984660 6.123930 43 H 7.343906 2.553640 4.504882 5.758809 5.451799 44 H 4.190446 2.293798 6.123859 3.357491 2.075344 45 H 3.522561 3.816736 6.768169 2.733656 2.039459 46 H 4.201018 4.644616 5.473601 2.608428 5.165202 47 H 3.440739 4.394343 6.573736 3.932240 5.958819 48 H 4.593739 3.480184 4.883794 3.354572 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412297 6.403528 0.000000 9 N 9.126105 11.192822 7.630127 0.000000 10 C 1.317273 1.358438 5.700474 9.874564 0.000000 11 C 2.201627 1.317294 5.650815 11.289977 2.085760 12 C 2.433804 3.601489 3.366886 10.030883 3.471661 13 C 3.305595 4.410702 2.974067 10.015604 4.294549 14 C 4.606062 5.896707 2.478264 10.049565 5.724239 15 C 5.736121 6.928360 3.180139 10.371186 6.777475 16 C 4.699856 6.424957 1.299645 8.886713 5.969725 17 C 6.021819 8.041711 2.302619 7.750644 7.334602 18 C 5.220226 7.349247 1.381459 6.858761 6.519143 19 C 8.197052 10.324718 6.490040 1.156965 9.031884 20 C 5.593701 7.829786 2.467053 5.385128 6.804573 21 C 6.492894 8.744563 3.729574 4.826004 7.658787 22 C 7.211399 9.455635 4.874434 3.504826 8.265083 23 C 7.140202 9.337897 5.087539 2.591577 8.097792 24 C 6.328503 8.482508 4.253389 3.507619 7.288668 25 C 5.503280 7.689484 2.874846 4.829183 6.601194 26 C 4.050939 4.386442 4.434773 11.359034 4.682192 27 C 4.430510 4.484120 5.200337 11.544822 4.808407 28 C 5.519350 5.071417 6.546355 12.862777 5.666711 29 C 6.209811 5.545570 7.213226 13.940852 6.346465 30 C 5.946005 5.462877 6.687086 13.797210 6.251074 31 C 4.933664 4.903653 5.360354 12.570288 5.468107 32 H 2.097514 2.150111 6.315039 9.560615 1.080776 33 H 3.230457 2.143937 6.154093 12.242321 3.145044 34 H 3.194371 4.962602 1.955004 8.166182 4.319780 35 H 5.088855 6.145443 3.317597 10.940949 6.150018 36 H 6.893177 8.935733 3.344482 7.700193 8.190578 37 H 6.857766 9.067900 4.065314 5.629715 8.050566 38 H 8.037322 10.262350 5.831529 3.484042 9.058591 39 H 6.592063 8.627503 4.893829 3.489340 7.429420 40 H 5.102312 7.179922 2.528547 5.643156 6.177599 41 H 4.216864 4.530041 4.953499 10.749834 4.598667 42 H 7.157480 6.272608 8.286142 14.944531 7.173638 43 H 6.738399 6.140203 7.440224 14.700201 7.020495 44 H 3.260411 3.963805 4.084841 10.963435 4.120342 45 H 2.509948 4.179080 2.754985 9.207439 3.738195 46 H 5.625043 6.938766 3.005915 9.654443 6.645540 47 H 6.629966 7.919569 3.470346 10.540723 7.734837 48 H 6.094970 6.952549 4.187793 11.337903 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975867 2.527186 1.506703 2.481806 17 C 7.230649 4.805984 4.827223 3.916559 4.667325 18 C 6.670960 4.391131 4.280516 3.673817 4.351479 19 C 10.335408 8.959430 8.936870 8.923732 9.274860 20 C 7.370415 5.364972 5.292844 4.938515 5.488134 21 C 8.349516 6.398495 6.529744 6.144854 6.774792 22 C 9.219720 7.474793 7.595517 7.342141 7.890749 23 C 9.218292 7.666800 7.632433 7.541538 7.939965 24 C 8.339388 6.828933 6.607430 6.601068 6.881211 25 C 7.372657 5.635471 5.354677 5.241005 5.571212 26 C 3.312733 2.514789 1.525449 2.537098 3.000098 27 C 3.714733 3.580270 2.535294 3.621698 3.665549 28 C 4.381194 4.715811 3.805695 4.765109 4.657546 29 C 4.703031 5.072918 4.347160 5.118547 5.098359 30 C 4.386476 4.384754 3.844005 4.416999 4.641250 31 C 3.696642 3.103813 2.557418 3.121889 3.619742 32 H 3.128811 4.457660 5.221271 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881408 5.917503 34 H 4.338364 2.647771 1.931233 2.503912 3.102225 35 H 4.929644 2.743648 2.164489 1.092104 2.154425 36 H 8.154693 5.766948 5.886559 4.952449 5.664197 37 H 8.592831 6.547686 6.816043 6.306843 7.048669 38 H 10.053755 8.333343 8.554989 8.272090 8.869206 39 H 8.586441 7.286740 6.950447 7.077778 7.223687 40 H 6.827729 5.151607 4.641313 4.617608 4.798614 41 H 3.987655 3.823203 2.730369 3.865653 3.818627 42 H 5.533643 6.119654 5.429922 6.168927 6.062174 43 H 5.039557 5.061269 4.689257 5.087833 5.352316 44 H 2.734933 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054655 4.216479 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254684 5.767871 10.308142 6.777412 27 C 4.880028 7.248857 6.573118 10.558000 7.394240 28 C 6.129725 8.535384 7.921593 11.895708 8.771853 29 C 6.575767 8.987851 8.559758 12.934516 9.560392 30 C 5.868087 8.212967 7.964354 12.740880 9.099210 31 C 4.528523 6.854985 6.612105 11.494074 7.768919 32 H 6.749545 7.925225 7.022357 8.811745 7.094482 33 H 5.745168 7.656521 7.228626 11.258721 8.076344 34 H 2.469004 4.220072 3.205840 7.110686 3.805757 35 H 2.119846 4.263609 4.330991 9.801679 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821465 2.743588 2.723887 4.582665 2.157448 38 H 6.860637 5.068829 4.645556 2.670836 3.401869 39 H 6.182477 5.870403 4.631770 2.672967 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903657 7.155053 6.305177 9.805958 6.940206 42 H 7.639349 10.053360 9.635627 13.953609 10.630649 43 H 6.506933 8.764946 8.657313 13.625835 9.867034 44 H 3.398046 5.168756 5.020366 9.876429 6.134004 45 H 2.560495 3.945738 3.543678 8.122169 4.482048 46 H 2.769921 4.798412 4.201914 8.595164 5.103452 47 H 2.685978 4.466590 4.389346 9.435844 5.581471 48 H 3.436686 5.699923 5.408045 10.257083 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040896 9.082715 9.042493 7.942159 6.732845 27 C 8.717577 9.627870 9.390113 8.176982 7.091302 28 C 10.097751 11.009890 10.750477 9.516803 8.453492 29 C 10.848411 11.859585 11.726868 10.548804 9.404985 30 C 10.320809 11.430467 11.459399 10.376077 9.145198 31 C 8.966019 10.097973 10.185440 9.152736 7.891729 32 H 7.855126 8.292069 8.021482 7.269468 6.775272 33 H 9.084474 10.038637 10.092054 9.194127 8.147775 34 H 5.126707 6.014282 5.856839 4.743278 3.560552 35 H 6.797677 8.066559 8.396307 7.543776 6.170809 36 H 2.929199 4.245971 5.260071 5.268876 4.273234 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078466 8.709053 7.443286 6.458506 42 H 11.925466 12.926081 12.765317 11.567003 10.444364 43 H 11.040939 12.202740 12.315656 11.279322 10.015982 44 H 7.088908 8.242560 8.555254 7.784634 6.554408 45 H 5.413235 6.510746 6.810523 6.097426 4.912176 46 H 6.457243 7.444819 7.323591 6.168193 4.937884 47 H 6.777358 7.933146 8.086276 7.122001 5.809897 48 H 7.837632 8.941623 8.944113 7.835735 6.553160 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649881 6.484456 7.252501 7.258331 33 H 3.142406 3.628101 4.034515 4.052578 3.612982 34 H 3.201414 3.615379 4.998359 5.879890 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089307 36 H 7.308590 8.324094 9.605182 10.027066 9.207981 37 H 8.336804 9.153524 10.518909 11.155220 10.503604 38 H 10.057921 10.648527 12.032129 12.851665 12.376149 39 H 8.168911 8.220484 9.508695 10.633692 10.601934 40 H 5.918603 6.161047 7.501574 8.503042 8.335596 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902331 4.955997 4.024026 45 H 3.460244 4.489877 5.708540 6.125554 5.417831 46 H 3.319338 3.650768 4.733183 5.439852 5.223317 47 H 4.010577 4.727230 5.639683 5.964335 5.413319 48 H 2.673700 3.195873 3.932206 4.244275 3.860190 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949148 4.921903 0.000000 35 H 2.822888 7.125385 4.809190 3.502663 0.000000 36 H 7.853008 8.730441 8.587257 5.259491 5.208005 37 H 9.127592 8.313447 9.264082 5.654012 6.806369 38 H 11.028572 9.041794 10.877271 7.036084 8.933871 39 H 9.453537 7.322022 9.464207 5.025982 8.083249 40 H 7.140079 6.421718 7.561874 2.777187 5.630803 41 H 3.363077 5.298589 4.172505 3.177007 4.518751 42 H 3.383904 8.037432 4.816949 6.932150 6.048094 43 H 2.131886 8.047864 4.133093 6.555889 4.557089 44 H 2.787655 5.156051 2.701674 3.637428 2.575938 45 H 4.093571 4.586326 3.795191 2.552133 3.022852 46 H 4.244920 7.387759 6.231215 2.675502 3.059592 47 H 4.434744 8.578296 6.847062 3.910599 2.518631 48 H 3.076745 7.890722 5.746378 3.774043 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280593 4.949823 4.294459 0.000000 40 H 4.741470 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829774 10.121349 7.384095 5.482582 42 H 11.088490 12.237612 13.923252 11.611244 9.522314 43 H 9.710548 11.139527 13.116372 11.558384 9.249115 44 H 6.064527 7.097480 9.047518 8.299560 6.114902 45 H 4.854226 5.511536 7.326990 6.669369 4.602994 46 H 5.806726 6.889498 8.470129 6.394023 4.056466 47 H 5.354228 6.961466 8.863255 7.540207 5.150354 48 H 6.693300 8.112037 9.929963 8.103260 5.716611 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954650 4.498833 0.000000 45 H 4.572736 7.183110 6.061515 1.771511 0.000000 46 H 3.491741 6.394781 6.057144 4.763914 4.402874 47 H 4.895611 6.878818 5.992314 4.923305 4.823437 48 H 3.557415 5.140412 4.555974 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981820748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000007 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3467. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000000597 -0.000000513 2 9 0.000000122 0.000000058 -0.000000042 3 9 0.000000625 0.000000832 0.000000365 4 8 0.000000176 0.000000189 0.000000063 5 7 -0.000000384 0.000000203 0.000000293 6 7 -0.000000220 0.000000083 0.000000757 7 7 -0.000000424 0.000000177 0.000000805 8 7 0.000000136 -0.000000075 -0.000000290 9 7 -0.000000428 -0.000000296 -0.000000051 10 6 -0.000000349 0.000000391 0.000000600 11 6 -0.000000004 0.000000423 0.000000497 12 6 -0.000000271 -0.000000077 0.000000133 13 6 0.000000078 0.000000074 0.000000027 14 6 0.000000186 -0.000000017 -0.000000203 15 6 0.000000403 0.000000046 -0.000000384 16 6 -0.000000129 -0.000000180 -0.000000395 17 6 -0.000000233 -0.000000622 -0.000000553 18 6 -0.000000254 -0.000000430 -0.000000108 19 6 -0.000000189 -0.000000518 0.000000066 20 6 -0.000000192 -0.000000394 -0.000000269 21 6 -0.000000393 -0.000000572 -0.000000326 22 6 -0.000000560 -0.000000499 -0.000000194 23 6 -0.000000357 -0.000000332 -0.000000194 24 6 -0.000000083 -0.000000186 -0.000000228 25 6 -0.000000116 -0.000000199 -0.000000163 26 6 0.000000242 0.000000285 0.000000097 27 6 0.000000376 0.000000467 0.000000192 28 6 0.000000501 0.000000656 0.000000237 29 6 0.000000504 0.000000610 0.000000236 30 6 0.000000372 0.000000421 0.000000121 31 6 0.000000202 0.000000262 0.000000041 32 1 -0.000000475 0.000000288 0.000000866 33 1 -0.000000175 0.000000254 0.000000562 34 1 0.000000074 0.000000080 0.000000038 35 1 0.000000141 -0.000000131 -0.000000278 36 1 -0.000000284 -0.000000747 -0.000000604 37 1 -0.000000470 -0.000000739 -0.000000377 38 1 -0.000000555 -0.000000721 -0.000000249 39 1 0.000000002 -0.000000047 -0.000000018 40 1 0.000000073 -0.000000064 -0.000000152 41 1 0.000000387 0.000000504 0.000000234 42 1 0.000000598 0.000000742 0.000000280 43 1 0.000000359 0.000000375 0.000000087 44 1 -0.000000187 -0.000000043 0.000000130 45 1 -0.000000252 -0.000000153 0.000000123 46 1 0.000000469 0.000000116 -0.000000337 47 1 0.000000464 -0.000000066 -0.000000571 48 1 0.000000522 0.000000173 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000364 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 0.000000067 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 58 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00265 0.00296 0.00320 0.00366 0.00789 Eigenvalues --- 0.01003 0.01093 0.01423 0.01548 0.01661 Eigenvalues --- 0.01825 0.01933 0.02001 0.02123 0.02138 Eigenvalues --- 0.02177 0.02189 0.02220 0.02225 0.02231 Eigenvalues --- 0.02238 0.02242 0.02249 0.02264 0.02276 Eigenvalues --- 0.02296 0.02301 0.02315 0.02325 0.02330 Eigenvalues --- 0.02512 0.02586 0.02650 0.03261 0.03638 Eigenvalues --- 0.04359 0.04727 0.04994 0.05132 0.05445 Eigenvalues --- 0.05558 0.05632 0.05997 0.06584 0.06839 Eigenvalues --- 0.07338 0.08292 0.08992 0.09537 0.12703 Eigenvalues --- 0.15468 0.15748 0.15857 0.15952 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16010 Eigenvalues --- 0.16017 0.16030 0.16516 0.17404 0.17632 Eigenvalues --- 0.19171 0.19340 0.21190 0.22028 0.22298 Eigenvalues --- 0.22879 0.23077 0.23304 0.23586 0.23685 Eigenvalues --- 0.24084 0.24625 0.24900 0.24995 0.25036 Eigenvalues --- 0.25191 0.25401 0.25851 0.25978 0.27003 Eigenvalues --- 0.27765 0.29006 0.29526 0.30398 0.30954 Eigenvalues --- 0.32796 0.33827 0.34121 0.34564 0.34690 Eigenvalues --- 0.34727 0.34938 0.35010 0.35087 0.35475 Eigenvalues --- 0.35533 0.35563 0.35586 0.35594 0.35656 Eigenvalues --- 0.35813 0.35950 0.36064 0.36259 0.37090 Eigenvalues --- 0.39390 0.39589 0.40391 0.42472 0.42820 Eigenvalues --- 0.43426 0.44223 0.46087 0.46124 0.46723 Eigenvalues --- 0.47089 0.47275 0.47300 0.47847 0.48089 Eigenvalues --- 0.48500 0.48906 0.50189 0.51818 0.52458 Eigenvalues --- 0.53074 0.53955 0.55496 0.58713 0.60026 Eigenvalues --- 0.66015 0.68385 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.85411694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64631209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11404 -0.00000 0.00000 -0.00001 -0.00001 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22825 0.00000 0.00000 -0.00002 -0.00002 1.22823 D6 -0.88292 -0.00000 0.00000 -0.00002 -0.00002 -0.88294 D7 -2.97944 -0.00000 0.00000 -0.00002 -0.00002 -2.97946 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 -3.13791 -0.00000 0.00000 0.00000 0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00001 0.00001 -3.11110 D13 0.03751 0.00000 0.00000 0.00002 0.00002 0.03753 D14 -1.57937 -0.00000 0.00000 -0.00001 -0.00001 -1.57938 D15 2.56105 -0.00000 0.00000 -0.00001 -0.00001 2.56104 D16 0.51957 -0.00000 0.00000 -0.00001 -0.00001 0.51956 D17 1.52508 -0.00000 0.00000 -0.00003 -0.00003 1.52506 D18 -0.61768 -0.00000 0.00000 -0.00003 -0.00003 -0.61771 D19 -2.65917 -0.00000 0.00000 -0.00003 -0.00003 -2.65919 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00294 D25 3.13718 0.00000 0.00000 -0.00000 -0.00000 3.13718 D26 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D27 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D28 0.01212 0.00000 0.00000 0.00000 0.00000 0.01213 D29 3.14009 0.00000 0.00000 0.00001 0.00001 3.14010 D30 0.90093 -0.00000 0.00000 -0.00002 -0.00002 0.90092 D31 3.01875 -0.00000 0.00000 -0.00002 -0.00002 3.01874 D32 -1.14634 -0.00000 0.00000 -0.00002 -0.00002 -1.14636 D33 3.03099 -0.00000 0.00000 -0.00002 -0.00002 3.03097 D34 -1.13437 -0.00000 0.00000 -0.00001 -0.00001 -1.13439 D35 0.98372 -0.00000 0.00000 -0.00001 -0.00001 0.98370 D36 -1.16157 0.00000 0.00000 -0.00001 -0.00001 -1.16158 D37 0.95626 -0.00000 0.00000 -0.00001 -0.00001 0.95624 D38 3.07435 0.00000 0.00000 -0.00001 -0.00001 3.07433 D39 -1.04378 0.00000 0.00000 -0.00001 -0.00001 -1.04379 D40 1.08602 -0.00000 0.00000 -0.00001 -0.00001 1.08601 D41 -3.13219 0.00000 0.00000 -0.00001 -0.00001 -3.13220 D42 3.12548 0.00000 0.00000 -0.00001 -0.00001 3.12548 D43 -1.02790 -0.00000 0.00000 -0.00001 -0.00001 -1.02791 D44 1.03708 0.00000 0.00000 -0.00001 -0.00001 1.03707 D45 1.01614 0.00000 0.00000 -0.00001 -0.00001 1.01613 D46 -3.13725 -0.00000 0.00000 -0.00001 -0.00001 -3.13726 D47 -1.07227 0.00000 0.00000 -0.00001 -0.00001 -1.07228 D48 -0.01604 0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D50 2.06278 -0.00000 0.00000 0.00000 0.00000 2.06279 D51 -1.06052 -0.00000 0.00000 0.00000 0.00000 -1.06051 D52 -2.11073 0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04915 0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 -0.00000 0.00000 -0.00001 -0.00001 0.99896 D55 3.09440 -0.00000 0.00000 -0.00001 -0.00001 3.09440 D56 -1.09614 -0.00000 0.00000 -0.00000 -0.00000 -1.09615 D57 -1.14519 0.00000 0.00000 -0.00001 -0.00001 -1.14520 D58 0.95025 0.00000 0.00000 -0.00001 -0.00001 0.95024 D59 3.04289 0.00000 0.00000 -0.00001 -0.00001 3.04289 D60 3.07542 0.00000 0.00000 -0.00001 -0.00001 3.07541 D61 -1.11233 0.00000 0.00000 -0.00001 -0.00001 -1.11233 D62 0.98031 0.00000 0.00000 -0.00000 -0.00000 0.98031 D63 2.37978 0.00000 0.00000 0.00005 0.00005 2.37984 D64 -0.79170 0.00000 0.00000 0.00005 0.00005 -0.79165 D65 -1.75186 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.963290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928261 6.666303 2 9 0 -2.012126 10.806872 2.820634 3 9 0 2.347924 9.408364 -0.072979 4 8 0 1.087455 8.426220 4.446914 5 7 0 1.127601 11.186066 5.097270 6 7 0 2.117621 10.906742 5.974770 7 7 0 2.737448 12.579342 4.591119 8 7 0 -0.487016 7.382608 6.488835 9 7 0 3.761085 4.252820 12.000359 10 6 0 3.055606 11.765412 5.631141 11 6 0 1.519821 12.182342 4.282835 12 6 0 -0.105043 10.428590 5.106131 13 6 0 -0.056477 9.192651 4.168621 14 6 0 -1.346582 8.331808 4.367050 15 6 0 -1.353535 7.107228 3.441419 16 6 0 -1.470727 7.876718 5.798007 17 6 0 -2.190361 7.235993 8.031292 18 6 0 -0.870747 7.018988 7.765143 19 6 0 2.981817 4.724038 11.286733 20 6 0 0.123781 6.437851 8.684447 21 6 0 -0.112230 6.381175 10.061844 22 6 0 0.818527 5.818619 10.917108 23 6 0 2.013417 5.306789 10.403151 24 6 0 2.264216 5.366800 9.030203 25 6 0 1.324718 5.928537 8.182362 26 6 0 0.058015 9.654071 2.719146 27 6 0 1.168248 9.311376 1.951941 28 6 0 1.265856 9.754711 0.644583 29 6 0 0.293962 10.539161 0.050138 30 6 0 -0.818773 10.888951 0.804421 31 6 0 -0.913281 10.444069 2.109441 32 1 0 4.001382 11.812040 6.152112 33 1 0 0.892627 12.581545 3.498830 34 1 0 0.947410 8.008154 5.317028 35 1 0 -2.208157 8.960405 4.132003 36 1 0 -2.740282 7.011956 8.932391 37 1 0 -1.024474 6.795844 10.475518 38 1 0 0.629883 5.780509 11.983610 39 1 0 3.192028 4.971295 8.633540 40 1 0 1.514412 5.970834 7.117113 41 1 0 1.950686 8.702582 2.383671 42 1 0 0.410666 10.865288 -0.976097 43 1 0 -1.614029 11.500595 0.395486 44 1 0 -0.926989 11.085911 4.822155 45 1 0 -0.255384 10.104983 6.135540 46 1 0 -0.463341 6.500798 3.615237 47 1 0 -2.237217 6.493049 3.627200 48 1 0 -1.365152 7.414048 2.394244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898989 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467669 3.896760 5.601865 2.835723 0.000000 6 N 5.938905 5.197437 6.234857 3.090077 1.352098 7 N 7.652161 5.369797 5.653374 4.471208 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360015 9 N 9.344392 12.670947 13.203868 9.034384 10.132017 10 C 7.221301 5.873640 6.212364 4.052926 2.082753 11 C 6.630942 4.062585 5.230088 3.784483 1.345253 12 C 4.112746 3.000593 5.820746 2.422004 1.446810 13 C 4.043141 2.871819 4.880455 1.404793 2.497625 14 C 2.845480 2.993375 5.875560 2.437176 3.847283 15 C 3.701180 3.808737 5.598841 2.951134 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265457 17 C 1.719293 6.319327 9.539100 5.000847 5.934680 18 C 2.540948 6.332375 8.803699 4.101889 5.336242 19 C 8.190420 11.559202 12.303974 8.004865 9.138127 20 C 3.986013 7.618054 9.511218 4.779013 6.034985 21 C 4.702221 8.696638 10.859598 6.094989 7.019341 22 C 6.074580 9.922104 11.662218 6.981068 7.923101 23 C 6.760692 10.195610 11.255403 6.787120 7.968873 24 C 6.291607 9.297324 9.960380 5.634834 7.115034 25 C 4.977276 7.980025 9.017028 4.499809 6.099037 26 C 5.267774 2.371651 3.619395 2.356385 3.024317 27 C 6.426003 3.620209 2.345494 2.648570 3.661859 28 C 7.587517 4.072763 1.343773 4.031679 4.679136 29 C 7.827370 3.614604 2.347897 4.942246 5.156256 30 C 6.911645 2.344343 3.604156 4.792339 4.722839 31 C 5.598160 1.358264 4.058460 3.679462 3.693627 32 H 7.999948 6.947760 6.874833 4.781469 3.124604 33 H 6.828911 3.470879 4.994476 4.266562 2.134850 34 H 4.147483 4.777411 5.742317 0.975443 3.190593 35 H 2.841474 2.273226 6.216142 3.353443 4.124632 36 H 2.455449 7.230848 10.617405 6.063927 6.862351 37 H 4.426259 8.698336 11.378450 6.592604 7.268495 38 H 6.772889 10.779826 12.707255 8.000684 8.768663 39 H 7.115422 9.743051 9.808342 5.821818 7.442475 40 H 4.917055 7.367731 8.013038 3.652557 5.606071 41 H 6.571878 4.508087 2.586707 2.253557 3.769454 42 H 8.859232 4.504276 2.586739 5.984659 6.123943 43 H 7.343928 2.553640 4.504883 5.758808 5.451811 44 H 4.190519 2.293790 6.123852 3.357491 2.075345 45 H 3.522612 3.816725 6.768175 2.733664 2.039458 46 H 4.200987 4.644610 5.473581 2.608430 5.165197 47 H 3.440684 4.394346 6.573729 3.932242 5.958818 48 H 4.593709 3.480177 4.883791 3.354583 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412247 6.403479 0.000000 9 N 9.125973 11.192660 7.630127 0.000000 10 C 1.317273 1.358437 5.700419 9.874395 0.000000 11 C 2.201627 1.317294 5.650776 11.289852 2.085760 12 C 2.433804 3.601489 3.366865 10.030826 3.471660 13 C 3.305599 4.410691 2.974056 10.015579 4.294545 14 C 4.606056 5.896699 2.478266 10.049568 5.724231 15 C 5.736122 6.928346 3.180162 10.371231 6.777468 16 C 4.699844 6.424950 1.299644 8.886713 5.969713 17 C 6.021826 8.041733 2.302619 7.750647 7.334611 18 C 5.220193 7.349220 1.381460 6.858762 6.519106 19 C 8.196927 10.324571 6.490040 1.156965 9.031728 20 C 5.593634 7.829719 2.467054 5.385129 6.804497 21 C 6.492856 8.744528 3.729575 4.826004 7.658741 22 C 7.211335 9.455568 4.874434 3.504827 8.265005 23 C 7.140090 9.337771 5.087539 2.591577 8.097657 24 C 6.328359 8.482345 4.253388 3.507620 7.288495 25 C 5.503153 7.689346 2.874845 4.829184 6.601046 26 C 4.050957 4.386440 4.434767 11.359012 4.682203 27 C 4.430537 4.484111 5.200332 11.544804 4.808422 28 C 5.519381 5.071417 6.546350 12.862761 5.666734 29 C 6.209840 5.545581 7.213222 13.940832 6.346491 30 C 5.946027 5.462894 6.687082 13.797187 6.251097 31 C 4.933681 4.903666 5.360349 12.570264 5.468124 32 H 2.097514 2.150111 6.314979 9.560416 1.080776 33 H 3.230457 2.143936 6.154063 12.242210 3.145043 34 H 3.194344 4.962554 1.954997 8.166163 4.319739 35 H 5.088848 6.145446 3.317593 10.940943 6.150014 36 H 6.893193 8.935768 3.344482 7.700197 8.190599 37 H 6.857768 9.067914 4.065316 5.629715 8.050568 38 H 8.037275 10.262304 5.831530 3.484042 9.058535 39 H 6.591885 8.627294 4.893828 3.489341 7.429202 40 H 5.102157 7.179752 2.528547 5.643156 6.177421 41 H 4.216892 4.530021 4.953493 10.749820 4.598677 42 H 7.157511 6.272622 8.286139 14.944512 7.173668 43 H 6.738419 6.140227 7.440220 14.700176 7.020520 44 H 3.260410 3.963813 4.084832 10.963384 4.120344 45 H 2.509944 4.179082 2.754959 9.207386 3.738193 46 H 5.625043 6.938739 3.005946 9.654504 6.645526 47 H 6.629962 7.919558 3.470371 10.540780 7.734828 48 H 6.094980 6.952542 4.187814 11.337950 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381717 1.552040 0.000000 14 C 4.801038 2.546400 1.563585 0.000000 15 C 5.892447 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975876 2.527188 1.506703 2.481804 17 C 7.230680 4.806016 4.827235 3.916559 4.667311 18 C 6.670944 4.391131 4.280516 3.673819 4.351489 19 C 10.335294 8.959378 8.936847 8.923735 9.274902 20 C 7.370366 5.364952 5.292835 4.938518 5.488157 21 C 8.349495 6.398493 6.529746 6.144857 6.774807 22 C 9.219672 7.474775 7.595512 7.342144 7.890773 23 C 9.218195 7.666755 7.632414 7.541541 7.940003 24 C 8.339259 6.828869 6.607400 6.601070 6.881258 25 C 7.372547 5.635414 5.354648 5.241008 5.571256 26 C 3.312726 2.514789 1.525449 2.537097 3.000093 27 C 3.714717 3.580272 2.535294 3.621695 3.665542 28 C 4.381183 4.715812 3.805695 4.765107 4.657538 29 C 4.703030 5.072918 4.347160 5.118547 5.098353 30 C 4.386485 4.384752 3.844005 4.417000 4.641245 31 C 3.696650 3.103811 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221269 6.625645 7.626155 33 H 1.080462 2.866004 3.582461 4.881407 5.917490 34 H 4.338324 2.647762 1.931232 2.503919 3.102245 35 H 4.929650 2.743644 2.164488 1.092105 2.154426 36 H 8.154737 5.766987 5.886573 4.952448 5.664178 37 H 8.592852 6.547711 6.816058 6.306847 7.048673 38 H 10.053725 8.333336 8.554990 8.272093 8.869225 39 H 8.586274 7.286656 6.950405 7.077780 7.223744 40 H 6.827590 5.151531 4.641271 4.617611 4.798670 41 H 3.987630 3.823207 2.730369 3.865650 3.818621 42 H 5.533645 6.119653 5.429922 6.168927 6.062167 43 H 5.039571 5.061266 4.689256 5.087835 5.352311 44 H 2.734941 1.090096 2.183880 2.822811 4.233000 45 H 3.301406 1.089498 2.177311 2.731743 4.177410 46 H 6.054631 4.216479 2.778101 2.167473 1.091062 47 H 6.849324 4.714009 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398620 22 C 5.973412 4.403441 3.772190 2.452459 2.418862 23 C 6.320691 5.198008 4.267214 1.434613 2.793558 24 C 5.540449 4.933047 3.762725 2.453573 2.418296 25 C 4.158734 3.753403 2.486608 3.719397 1.397762 26 C 3.869808 6.254693 5.767871 10.308122 6.777405 27 C 4.880026 7.248860 6.573116 10.557985 7.394234 28 C 6.129724 8.535387 7.921592 11.895694 8.771847 29 C 6.575768 8.987858 8.559758 12.934500 9.560387 30 C 5.868091 8.212979 7.964356 12.740860 9.099204 31 C 4.528527 6.854999 6.612107 11.494052 7.768912 32 H 6.749527 7.925225 7.022311 8.811562 7.094393 33 H 5.745177 7.656563 7.228620 11.258622 8.076307 34 H 2.469008 4.220078 3.205840 7.110668 3.805749 35 H 2.119846 4.263609 4.330989 9.801673 5.703154 36 H 3.490551 1.079160 2.204014 6.596962 2.931541 37 H 4.821467 2.743586 2.723887 4.582664 2.157449 38 H 6.860637 5.068829 4.645556 2.670836 3.401869 39 H 6.182476 5.870406 4.631771 2.672967 3.401105 40 H 3.779350 4.020160 2.684689 4.592767 2.146741 41 H 4.903653 7.155053 6.305174 9.805945 6.940200 42 H 7.639350 10.053366 9.635627 13.953593 10.630645 43 H 6.506939 8.764960 8.657315 13.625813 9.867028 44 H 3.398067 5.168804 5.020378 9.876383 6.133994 45 H 2.560499 3.945772 3.543677 8.122120 4.482026 46 H 2.769921 4.798401 4.201930 8.595222 5.103486 47 H 2.685972 4.466563 4.389353 9.435897 5.581497 48 H 3.436686 5.699910 5.408055 10.257127 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040898 9.082712 9.042477 7.942132 6.732820 27 C 8.717582 9.627870 9.390100 8.176957 7.091279 28 C 10.097755 11.009890 10.750465 9.516780 8.453472 29 C 10.848415 11.859584 11.726854 10.548781 9.404966 30 C 10.320811 11.430462 11.459383 10.376053 9.145178 31 C 8.966020 10.097968 10.185422 9.152710 7.891707 32 H 7.855069 8.291975 8.021323 7.269269 6.775106 33 H 9.084464 10.038601 10.091971 9.194014 8.147680 34 H 5.126712 6.014281 5.856824 4.743248 3.560521 35 H 6.797672 8.066553 8.396302 7.543771 6.170805 36 H 2.929199 4.245972 5.260074 5.268881 4.273238 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141723 1.082834 41 H 8.282446 9.078468 8.709042 7.443261 6.458482 42 H 11.925470 12.926080 12.765304 11.566981 10.444346 43 H 11.040939 12.202734 12.315638 11.279298 10.015963 44 H 7.088914 8.242551 8.555217 7.784580 6.554363 45 H 5.413235 6.510730 6.810479 6.097364 4.912119 46 H 6.457270 7.444856 7.323644 6.168256 4.937942 47 H 6.777369 7.933170 8.086322 7.122063 5.809953 48 H 7.837648 8.941647 8.944152 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656167 5.649903 6.484487 7.252535 7.258359 33 H 3.142386 3.628063 4.034479 4.052556 3.612978 34 H 3.201415 3.615379 4.998361 5.879891 5.637554 35 H 2.759144 4.034348 4.986159 5.041299 4.089313 36 H 7.308601 8.324099 9.605186 10.027075 9.207996 37 H 8.336819 9.153540 10.518925 11.155234 10.503616 38 H 10.057923 10.648533 12.032135 12.851668 12.376149 39 H 8.168873 8.220448 9.508661 10.633660 10.601901 40 H 5.918567 6.161010 7.501543 8.503014 8.335569 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972043 4.902323 4.955987 4.024015 45 H 3.460243 4.489882 5.708543 6.125553 5.417826 46 H 3.319326 3.650751 4.733165 5.439836 5.223305 47 H 4.010575 4.727224 5.639677 5.964333 5.413319 48 H 2.673699 3.195872 3.932202 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509104 0.000000 33 H 3.124182 4.158893 0.000000 34 H 4.436718 4.949107 4.921865 0.000000 35 H 2.822893 7.125379 4.809203 3.502666 0.000000 36 H 7.853024 8.730452 8.587312 5.259499 5.208006 37 H 9.127604 8.313440 9.264113 5.654028 6.806365 38 H 11.028571 9.041722 10.877252 7.036089 8.933865 39 H 9.453502 7.321771 9.464059 5.025941 8.083244 40 H 7.140049 6.421521 7.561752 2.777133 5.630802 41 H 3.363077 5.298606 4.172460 3.177008 4.518752 42 H 3.383904 8.037470 4.816929 6.932152 6.048099 43 H 2.131886 8.047893 4.133101 6.555890 4.557095 44 H 2.787646 5.156053 2.701687 3.637424 2.575942 45 H 4.093566 4.586324 3.795197 2.552130 3.022837 46 H 4.244910 7.387745 6.231187 2.675525 3.059591 47 H 4.434745 8.578284 6.847057 3.910615 2.518634 48 H 3.076740 7.890727 5.746364 3.774065 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317746 0.000000 38 H 4.710033 2.458077 0.000000 39 H 6.280598 4.949823 4.294460 0.000000 40 H 4.741476 4.290160 4.949890 2.472454 0.000000 41 H 8.230986 8.829792 10.121357 7.384058 5.482541 42 H 11.088497 12.237626 13.923255 11.611212 9.522288 43 H 9.710565 11.139538 13.116370 11.558351 9.249090 44 H 6.064584 7.097513 9.047518 8.299487 6.114841 45 H 4.854268 5.511562 7.326985 6.669289 4.602918 46 H 5.806709 6.889512 8.470161 6.394097 4.056538 47 H 5.354194 6.961458 8.863271 7.540284 5.150429 48 H 6.693282 8.112042 9.929983 8.103317 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954639 4.498821 0.000000 45 H 4.572745 7.183109 6.061507 1.771511 0.000000 46 H 3.491725 6.394764 6.057132 4.763915 4.402877 47 H 4.895604 6.878815 5.992316 4.923312 4.823433 48 H 3.557417 5.140407 4.555967 4.423722 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4995634673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000039 -0.000022 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3043 2474. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000426 -0.000000580 2 9 -0.000000009 0.000000048 -0.000000027 3 9 0.000000476 0.000000909 0.000000488 4 8 -0.000000174 0.000000399 0.000000039 5 7 0.000000119 -0.000000256 0.000000524 6 7 -0.000000689 0.000000277 -0.000000016 7 7 -0.000000403 0.000000654 0.000000621 8 7 0.000000079 -0.000000462 0.000000134 9 7 -0.000000315 -0.000000497 0.000000060 10 6 -0.000000354 -0.000000003 0.000001064 11 6 -0.000000251 0.000000353 0.000000666 12 6 -0.000000154 0.000000279 0.000000437 13 6 0.000000610 0.000000048 0.000000064 14 6 -0.000000038 -0.000000386 -0.000000353 15 6 0.000000674 0.000000017 -0.000000459 16 6 -0.000000087 0.000000007 -0.000000159 17 6 -0.000000091 -0.000000510 -0.000000304 18 6 -0.000000011 -0.000000293 -0.000000949 19 6 -0.000000612 -0.000000134 -0.000000323 20 6 -0.000000189 -0.000000424 -0.000000206 21 6 -0.000000346 -0.000000504 -0.000000313 22 6 -0.000000211 -0.000000737 -0.000000217 23 6 -0.000000342 -0.000000391 -0.000000154 24 6 -0.000000064 -0.000000201 0.000000094 25 6 -0.000000149 -0.000000220 -0.000000152 26 6 0.000000213 0.000000264 0.000000095 27 6 0.000000224 0.000000601 0.000000214 28 6 0.000000820 0.000000549 0.000000060 29 6 0.000000357 0.000000608 0.000000372 30 6 0.000000319 0.000000428 0.000000044 31 6 0.000000417 0.000000146 0.000000040 32 1 -0.000000380 0.000000348 0.000000869 33 1 -0.000000220 0.000000194 0.000000518 34 1 -0.000000030 0.000000094 0.000000011 35 1 0.000000132 -0.000000165 -0.000000321 36 1 -0.000000323 -0.000000772 -0.000000530 37 1 -0.000000530 -0.000000712 -0.000000435 38 1 -0.000000559 -0.000000741 -0.000000344 39 1 -0.000000109 -0.000000024 0.000000009 40 1 -0.000000000 -0.000000023 -0.000000097 41 1 0.000000411 0.000000509 0.000000250 42 1 0.000000622 0.000000738 0.000000243 43 1 0.000000375 0.000000353 0.000000061 44 1 -0.000000133 -0.000000131 0.000000157 45 1 -0.000000246 -0.000000083 0.000000015 46 1 0.000000369 0.000000134 -0.000000360 47 1 0.000000396 -0.000000075 -0.000000559 48 1 0.000000512 0.000000210 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001064 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000086 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 59 DE= -2.64D-11 DEPred=-3.96D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00284 0.00324 0.00400 0.00789 Eigenvalues --- 0.01008 0.01091 0.01427 0.01539 0.01659 Eigenvalues --- 0.01825 0.01932 0.02008 0.02123 0.02137 Eigenvalues --- 0.02177 0.02189 0.02219 0.02224 0.02230 Eigenvalues --- 0.02238 0.02241 0.02249 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02316 0.02326 0.02332 Eigenvalues --- 0.02512 0.02583 0.02656 0.03257 0.03639 Eigenvalues --- 0.04352 0.04754 0.04988 0.05137 0.05450 Eigenvalues --- 0.05563 0.05634 0.06002 0.06598 0.06847 Eigenvalues --- 0.07323 0.08296 0.08988 0.09544 0.12715 Eigenvalues --- 0.15487 0.15747 0.15867 0.15963 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16032 0.16562 0.17401 0.17661 Eigenvalues --- 0.19238 0.19351 0.21183 0.22027 0.22302 Eigenvalues --- 0.22892 0.23089 0.23352 0.23576 0.23730 Eigenvalues --- 0.24083 0.24624 0.24931 0.24993 0.25081 Eigenvalues --- 0.25227 0.25437 0.25851 0.26030 0.26970 Eigenvalues --- 0.27858 0.29011 0.29527 0.30437 0.31017 Eigenvalues --- 0.32792 0.33787 0.34101 0.34566 0.34715 Eigenvalues --- 0.34730 0.34965 0.35016 0.35096 0.35474 Eigenvalues --- 0.35533 0.35563 0.35587 0.35594 0.35665 Eigenvalues --- 0.35813 0.35959 0.36070 0.36247 0.37115 Eigenvalues --- 0.39378 0.39587 0.40534 0.42537 0.42819 Eigenvalues --- 0.43421 0.44171 0.46092 0.46221 0.46720 Eigenvalues --- 0.47118 0.47264 0.47376 0.47813 0.48104 Eigenvalues --- 0.48500 0.48925 0.50167 0.51820 0.52479 Eigenvalues --- 0.53073 0.53958 0.55500 0.58902 0.60066 Eigenvalues --- 0.66127 0.68835 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.60199662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18147023D-03 Quartic linear search produced a step of -0.27978. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56707 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 -0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 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D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.659390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928289 6.666316 2 9 0 -2.012128 10.806862 2.820626 3 9 0 2.347934 9.408361 -0.072973 4 8 0 1.087459 8.426227 4.446920 5 7 0 1.127597 11.186078 5.097261 6 7 0 2.117624 10.906761 5.974755 7 7 0 2.737428 12.579371 4.591107 8 7 0 -0.487013 7.382608 6.488838 9 7 0 3.761071 4.252776 12.000350 10 6 0 3.055599 11.765439 5.631124 11 6 0 1.519803 12.182361 4.282828 12 6 0 -0.105043 10.428596 5.106129 13 6 0 -0.056474 9.192654 4.168623 14 6 0 -1.346578 8.331809 4.367054 15 6 0 -1.353527 7.107225 3.441429 16 6 0 -1.470722 7.876726 5.798013 17 6 0 -2.190353 7.236018 8.031304 18 6 0 -0.870743 7.018997 7.765149 19 6 0 2.981806 4.724005 11.286727 20 6 0 0.123782 6.437849 8.684450 21 6 0 -0.112231 6.381166 10.061847 22 6 0 0.818523 5.818599 10.917108 23 6 0 2.013410 5.306767 10.403148 24 6 0 2.264211 5.366786 9.030202 25 6 0 1.324716 5.928533 8.182364 26 6 0 0.058018 9.654070 2.719147 27 6 0 1.168254 9.311376 1.951945 28 6 0 1.265862 9.754706 0.644585 29 6 0 0.293966 10.539150 0.050135 30 6 0 -0.818772 10.888938 0.804415 31 6 0 -0.913280 10.444061 2.109436 32 1 0 4.001377 11.812074 6.152090 33 1 0 0.892602 12.581561 3.498828 34 1 0 0.947412 8.008159 5.317032 35 1 0 -2.208154 8.960403 4.132004 36 1 0 -2.740273 7.011990 8.932406 37 1 0 -1.024473 6.795835 10.475523 38 1 0 0.629877 5.780482 11.983610 39 1 0 3.192022 4.971280 8.633537 40 1 0 1.514412 5.970836 7.117114 41 1 0 1.950694 8.702588 2.383678 42 1 0 0.410670 10.865272 -0.976101 43 1 0 -1.614030 11.500576 0.395475 44 1 0 -0.926993 11.085912 4.822154 45 1 0 -0.255379 10.104992 6.135539 46 1 0 -0.463332 6.500796 3.615250 47 1 0 -2.237208 6.493045 3.627211 48 1 0 -1.365143 7.414040 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898981 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467655 3.896760 5.601859 2.835725 0.000000 6 N 5.938898 5.197437 6.234842 3.090076 1.352097 7 N 7.652146 5.369793 5.653375 4.471219 2.188382 8 N 2.551974 5.244737 7.429534 2.781642 4.360027 9 N 9.344391 12.670959 13.203869 9.034390 10.132053 10 C 7.221292 5.873638 6.212353 4.052932 2.082753 11 C 6.630925 4.062581 5.230093 3.784493 1.345253 12 C 4.112731 3.000597 5.820745 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875562 2.437176 3.847284 15 C 3.701190 3.808736 5.598844 2.951133 5.053197 16 C 1.736481 4.212321 7.169137 2.944774 4.265457 17 C 1.719293 6.319324 9.539100 5.000845 5.934675 18 C 2.540948 6.332376 8.803698 4.101889 5.336249 19 C 8.190419 11.559213 12.303974 8.004871 9.138160 20 C 3.986013 7.618059 9.511218 4.779015 6.035002 21 C 4.702221 8.696647 10.859600 6.094993 7.019364 22 C 6.074580 9.922115 11.662220 6.981073 7.923129 23 C 6.760692 10.195619 11.255403 6.787126 7.968902 24 C 6.291608 9.297329 9.960378 5.634838 7.115060 25 C 4.977277 7.980028 9.017026 4.499812 6.099057 26 C 5.267770 2.371652 3.619395 2.356384 3.024315 27 C 6.426002 3.620209 2.345494 2.648569 3.661855 28 C 7.587516 4.072764 1.343772 4.031679 4.679131 29 C 7.827367 3.614604 2.347897 4.942245 5.156252 30 C 6.911641 2.344343 3.604156 4.792339 4.722836 31 C 5.598155 1.358265 4.058460 3.679462 3.693625 32 H 7.999941 6.947758 6.874818 4.781474 3.124604 33 H 6.828890 3.470874 4.994492 4.266574 2.134850 34 H 4.147479 4.777411 5.742315 0.975443 3.190602 35 H 2.841472 2.273225 6.216143 3.353443 4.124632 36 H 2.455449 7.230843 10.617405 6.063925 6.862343 37 H 4.426258 8.698347 11.378453 6.592609 7.268517 38 H 6.772888 10.779840 12.707259 8.000690 8.768694 39 H 7.115423 9.743056 9.808339 5.821822 7.442501 40 H 4.917056 7.367730 8.013033 3.652557 5.606085 41 H 6.571878 4.508087 2.586707 2.253556 3.769449 42 H 8.859230 4.504276 2.586739 5.984659 6.123939 43 H 7.343923 2.553640 4.504883 5.758808 5.451809 44 H 4.190498 2.293796 6.123855 3.357491 2.075345 45 H 3.522598 3.816731 6.768172 2.733661 2.039458 46 H 4.200997 4.644610 5.473586 2.608430 5.165199 47 H 3.440699 4.394344 6.573733 3.932242 5.958819 48 H 4.593717 3.480176 4.883795 3.354582 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412263 6.403496 0.000000 9 N 9.126019 11.192717 7.630127 0.000000 10 C 1.317273 1.358438 5.700437 9.874454 0.000000 11 C 2.201627 1.317294 5.650789 11.289896 2.085760 12 C 2.433803 3.601489 3.366872 10.030846 3.471660 13 C 3.305597 4.410695 2.974060 10.015588 4.294546 14 C 4.606058 5.896702 2.478266 10.049567 5.724234 15 C 5.736122 6.928352 3.180155 10.371216 6.777471 16 C 4.699848 6.424953 1.299644 8.886713 5.969717 17 C 6.021827 8.041729 2.302619 7.750646 7.334612 18 C 5.220206 7.349232 1.381459 6.858762 6.519121 19 C 8.196971 10.324623 6.490040 1.156965 9.031782 20 C 5.593659 7.829744 2.467053 5.385128 6.804525 21 C 6.492887 8.744559 3.729576 4.826003 7.658776 22 C 7.211374 9.455608 4.874436 3.504826 8.265050 23 C 7.140130 9.337815 5.087539 2.591577 8.097705 24 C 6.328393 8.482386 4.253387 3.507619 7.288538 25 C 5.503180 7.689378 2.874844 4.829183 6.601080 26 C 4.050950 4.386441 4.434769 11.359019 4.682199 27 C 4.430525 4.484114 5.200333 11.544808 4.808415 28 C 5.519369 5.071417 6.546351 12.862764 5.666725 29 C 6.209829 5.545578 7.213223 13.940838 6.346482 30 C 5.946020 5.462890 6.687084 13.797195 6.251090 31 C 4.933676 4.903663 5.360351 12.570273 5.468119 32 H 2.097514 2.150112 6.315000 9.560486 1.080776 33 H 3.230457 2.143937 6.154073 12.242249 3.145044 34 H 3.194352 4.962571 1.954999 8.166170 4.319753 35 H 5.088850 6.145445 3.317594 10.940945 6.150015 36 H 6.893192 8.935761 3.344482 7.700196 8.190596 37 H 6.857798 9.067941 4.065319 5.629714 8.050600 38 H 8.037317 10.262347 5.831532 3.484041 9.058582 39 H 6.591919 8.627338 4.893827 3.489340 7.429247 40 H 5.102176 7.179779 2.528544 5.643155 6.177447 41 H 4.216879 4.530026 4.953494 10.749822 4.598671 42 H 7.157500 6.272618 8.286139 14.944517 7.173658 43 H 6.738413 6.140221 7.440222 14.700185 7.020513 44 H 3.260410 3.963810 4.084835 10.963402 4.120343 45 H 2.509946 4.179081 2.754968 9.207405 3.738194 46 H 5.625044 6.938749 3.005938 9.654485 6.645532 47 H 6.629963 7.919562 3.470362 10.540760 7.734831 48 H 6.094978 6.952546 4.187808 11.337936 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456878 2.975874 2.527188 1.506703 2.481805 17 C 7.230673 4.806008 4.827232 3.916559 4.667314 18 C 6.670952 4.391133 4.280516 3.673818 4.351485 19 C 10.335334 8.959397 8.936855 8.923734 9.274888 20 C 7.370384 5.364961 5.292839 4.938517 5.488149 21 C 8.349519 6.398506 6.529752 6.144858 6.774800 22 C 9.219703 7.474792 7.595520 7.342145 7.890763 23 C 9.218230 7.666772 7.632421 7.541540 7.939991 24 C 8.339290 6.828882 6.607404 6.601068 6.881245 25 C 7.372571 5.635423 5.354651 5.241005 5.571244 26 C 3.312728 2.514789 1.525449 2.537097 3.000095 27 C 3.714721 3.580271 2.535294 3.621697 3.665545 28 C 4.381187 4.715812 3.805695 4.765108 4.657541 29 C 4.703031 5.072919 4.347160 5.118548 5.098354 30 C 4.386483 4.384754 3.844005 4.417000 4.641246 31 C 3.696648 3.103813 2.557418 3.121890 3.619737 32 H 3.128812 4.457660 5.221270 6.625649 7.626158 33 H 1.080462 2.866003 3.582466 4.881407 5.917495 34 H 4.338337 2.647764 1.931232 2.503916 3.102239 35 H 4.929648 2.743645 2.164488 1.092105 2.154426 36 H 8.154726 5.766977 5.886570 4.952448 5.664183 37 H 8.592873 6.547724 6.816066 6.306850 7.048668 38 H 10.053758 8.333355 8.554999 8.272095 8.869216 39 H 8.586308 7.286669 6.950409 7.077777 7.223729 40 H 6.827609 5.151536 4.641271 4.617606 4.798658 41 H 3.987637 3.823205 2.730369 3.865651 3.818625 42 H 5.533645 6.119654 5.429923 6.168928 6.062168 43 H 5.039569 5.061269 4.689257 5.087834 5.352311 44 H 2.734938 1.090096 2.183880 2.822809 4.232999 45 H 3.301405 1.089498 2.177311 2.731745 4.177411 46 H 6.054639 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246136 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398620 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933048 3.762725 2.453572 2.418296 25 C 4.158733 3.753405 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767872 10.308129 6.777407 27 C 4.880026 7.248859 6.573116 10.557988 7.394235 28 C 6.129724 8.535386 7.921592 11.895697 8.771848 29 C 6.575768 8.987857 8.559758 12.934504 9.560388 30 C 5.868090 8.212976 7.964356 12.740866 9.099207 31 C 4.528526 6.854996 6.612107 11.494060 7.768915 32 H 6.749534 7.925229 7.022329 8.811626 7.094426 33 H 5.745174 7.656551 7.228624 11.258656 8.076321 34 H 2.469006 4.220076 3.205839 7.110674 3.805752 35 H 2.119846 4.263609 4.330989 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821469 2.743582 2.723887 4.582664 2.157449 38 H 6.860638 5.068826 4.645556 2.670836 3.401869 39 H 6.182475 5.870407 4.631771 2.672967 3.401105 40 H 3.779348 4.020163 2.684689 4.592767 2.146740 41 H 4.903654 7.155052 6.305174 9.805947 6.940200 42 H 7.639350 10.053365 9.635627 13.953597 10.630646 43 H 6.506938 8.764957 8.657316 13.625821 9.867031 44 H 3.398061 5.168791 5.020377 9.876400 6.133999 45 H 2.560498 3.945764 3.543680 8.122138 4.482036 46 H 2.769923 4.798404 4.201925 8.595204 5.103475 47 H 2.685974 4.466569 4.389349 9.435879 5.581487 48 H 3.436686 5.699913 5.408051 10.257113 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040904 9.082718 9.042482 7.942135 6.732822 27 C 8.717585 9.627874 9.390103 8.176958 7.091278 28 C 10.097759 11.009894 10.750467 9.516780 8.453471 29 C 10.848419 11.859589 11.726858 10.548782 9.404965 30 C 10.320817 11.430470 11.459388 10.376055 9.145179 31 C 8.966027 10.097976 10.185429 9.152714 7.891709 32 H 7.855109 8.292026 8.021379 7.269320 6.775144 33 H 9.084482 10.038627 10.092001 9.194041 8.147700 34 H 5.126716 6.014286 5.856829 4.743252 3.560524 35 H 6.797676 8.066557 8.396304 7.543770 6.170804 36 H 2.929195 4.245969 5.260074 5.268883 4.273240 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282448 9.078471 8.709043 7.443261 6.458481 42 H 11.925474 12.926085 12.765307 11.566981 10.444345 43 H 11.040947 12.202743 12.315645 11.279301 10.015963 44 H 7.088925 8.242565 8.555231 7.784590 6.554370 45 H 5.413249 6.510747 6.810496 6.097376 4.912128 46 H 6.457259 7.444842 7.323628 6.168239 4.937928 47 H 6.777358 7.933156 8.086306 7.122046 5.809939 48 H 7.837642 8.941638 8.944140 7.835770 6.553191 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656162 5.649894 6.484475 7.252523 7.258351 33 H 3.142393 3.628077 4.034492 4.052566 3.612982 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759144 4.034349 4.986160 5.041299 4.089313 36 H 7.308598 8.324097 9.605185 10.027073 9.207993 37 H 8.336826 9.153545 10.518930 11.155241 10.503625 38 H 10.057931 10.648538 12.032141 12.851676 12.376159 39 H 8.168875 8.220448 9.508660 10.633659 10.601901 40 H 5.918565 6.161008 7.501539 8.503010 8.335566 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902326 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439839 5.223306 47 H 4.010576 4.727228 5.639680 5.964334 5.413318 48 H 2.673701 3.195875 3.932205 4.244271 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509099 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949121 4.921878 0.000000 35 H 2.822892 7.125381 4.809198 3.502664 0.000000 36 H 7.853020 8.730453 8.587297 5.259496 5.208005 37 H 9.127613 8.313477 9.264129 5.654033 6.806371 38 H 11.028581 9.041777 10.877280 7.036095 8.933870 39 H 9.453504 7.321824 9.464088 5.025945 8.083242 40 H 7.140047 6.421553 7.561768 2.777134 5.630798 41 H 3.363077 5.298597 4.172475 3.177007 4.518753 42 H 3.383904 8.037457 4.816938 6.932151 6.048099 43 H 2.131886 8.047884 4.133101 6.555889 4.557094 44 H 2.787651 5.156052 2.701682 3.637425 2.575941 45 H 4.093569 4.586325 3.795195 2.552130 3.022841 46 H 4.244911 7.387751 6.231197 2.675519 3.059592 47 H 4.434744 8.578289 6.847059 3.910610 2.518633 48 H 3.076740 7.890728 5.746370 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317737 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280601 4.949823 4.294460 0.000000 40 H 4.741479 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829795 10.121361 7.384057 5.482539 42 H 11.088496 12.237632 13.923263 11.611211 9.522284 43 H 9.710561 11.139548 13.116381 11.558353 9.249087 44 H 6.064568 7.097523 9.047534 8.299497 6.114843 45 H 4.854258 5.511577 7.327004 6.669301 4.602923 46 H 5.806714 6.889504 8.470148 6.394079 4.056524 47 H 5.354201 6.961450 8.863257 7.540266 5.150416 48 H 6.693286 8.112038 9.929974 8.103302 5.716651 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954644 4.498828 0.000000 45 H 4.572740 7.183110 6.061511 1.771510 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402877 47 H 4.895609 6.878816 5.992315 4.923310 4.823434 48 H 3.557421 5.140408 4.555966 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990323682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000025 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000058 -0.000000586 -0.000000543 2 9 0.000000131 0.000000048 0.000000015 3 9 0.000000563 0.000000866 0.000000415 4 8 -0.000000021 0.000000228 0.000000129 5 7 -0.000000099 -0.000000295 0.000000440 6 7 -0.000000562 0.000000376 0.000000425 7 7 -0.000000205 0.000000265 0.000000768 8 7 0.000000130 -0.000000216 -0.000000140 9 7 -0.000000306 -0.000000367 0.000000053 10 6 -0.000000334 0.000000238 0.000000704 11 6 -0.000000210 0.000000537 0.000000702 12 6 -0.000000175 0.000000094 0.000000267 13 6 0.000000296 0.000000070 -0.000000084 14 6 0.000000064 -0.000000092 -0.000000256 15 6 0.000000572 0.000000089 -0.000000351 16 6 -0.000000113 -0.000000104 -0.000000436 17 6 -0.000000318 -0.000000656 -0.000000397 18 6 -0.000000176 -0.000000320 -0.000000424 19 6 -0.000000595 -0.000000287 -0.000000298 20 6 -0.000000208 -0.000000442 -0.000000133 21 6 -0.000000390 -0.000000553 -0.000000281 22 6 -0.000000246 -0.000000661 -0.000000266 23 6 -0.000000272 -0.000000381 -0.000000088 24 6 -0.000000054 -0.000000233 0.000000099 25 6 -0.000000132 -0.000000217 -0.000000172 26 6 0.000000161 0.000000314 0.000000078 27 6 0.000000308 0.000000527 0.000000175 28 6 0.000000637 0.000000585 0.000000173 29 6 0.000000470 0.000000629 0.000000297 30 6 0.000000356 0.000000425 0.000000080 31 6 0.000000255 0.000000175 0.000000109 32 1 -0.000000480 0.000000310 0.000000827 33 1 -0.000000247 0.000000241 0.000000443 34 1 0.000000064 0.000000051 0.000000053 35 1 0.000000144 -0.000000151 -0.000000350 36 1 -0.000000265 -0.000000767 -0.000000592 37 1 -0.000000493 -0.000000717 -0.000000435 38 1 -0.000000561 -0.000000717 -0.000000324 39 1 -0.000000073 0.000000001 -0.000000009 40 1 0.000000027 -0.000000020 -0.000000193 41 1 0.000000381 0.000000492 0.000000212 42 1 0.000000612 0.000000747 0.000000254 43 1 0.000000375 0.000000382 0.000000075 44 1 -0.000000219 -0.000000045 0.000000078 45 1 -0.000000241 -0.000000129 0.000000116 46 1 0.000000436 0.000000110 -0.000000338 47 1 0.000000427 -0.000000064 -0.000000563 48 1 0.000000525 0.000000220 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000081 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 60 DE= -1.23D-11 DEPred=-1.66D-11 R= 7.40D-01 Trust test= 7.40D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00289 0.00319 0.00352 0.00789 Eigenvalues --- 0.01002 0.01091 0.01419 0.01548 0.01658 Eigenvalues --- 0.01826 0.01932 0.02004 0.02123 0.02139 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02230 Eigenvalues --- 0.02238 0.02242 0.02250 0.02264 0.02275 Eigenvalues --- 0.02296 0.02299 0.02314 0.02324 0.02328 Eigenvalues --- 0.02512 0.02580 0.02679 0.03265 0.03641 Eigenvalues --- 0.04358 0.04719 0.05005 0.05130 0.05446 Eigenvalues --- 0.05572 0.05638 0.05995 0.06583 0.06851 Eigenvalues --- 0.07331 0.08292 0.08987 0.09539 0.12707 Eigenvalues --- 0.15502 0.15753 0.15867 0.15966 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16020 0.16032 0.16555 0.17487 0.17666 Eigenvalues --- 0.19160 0.19443 0.21188 0.22028 0.22304 Eigenvalues --- 0.22919 0.23100 0.23307 0.23577 0.23701 Eigenvalues --- 0.24095 0.24628 0.24924 0.24995 0.25069 Eigenvalues --- 0.25236 0.25410 0.25850 0.26087 0.27006 Eigenvalues --- 0.27805 0.29037 0.29528 0.30406 0.31030 Eigenvalues --- 0.32801 0.33806 0.34130 0.34568 0.34719 Eigenvalues --- 0.34731 0.34941 0.34996 0.35096 0.35475 Eigenvalues --- 0.35533 0.35565 0.35589 0.35606 0.35664 Eigenvalues --- 0.35827 0.35943 0.36065 0.36237 0.37073 Eigenvalues --- 0.39373 0.39579 0.40576 0.42535 0.42819 Eigenvalues --- 0.43422 0.44199 0.46077 0.46126 0.46720 Eigenvalues --- 0.47112 0.47273 0.47330 0.47842 0.48102 Eigenvalues --- 0.48502 0.48906 0.50207 0.51835 0.52459 Eigenvalues --- 0.53073 0.53952 0.55516 0.59128 0.60238 Eigenvalues --- 0.66263 0.69417 1.30273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.25519284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29515763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28148 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 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D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.702607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973664 7.928230 6.666294 2 9 0 -2.012119 10.806892 2.820644 3 9 0 2.347909 9.408346 -0.072985 4 8 0 1.087445 8.426208 4.446910 5 7 0 1.127617 11.186050 5.097272 6 7 0 2.117637 10.906717 5.974770 7 7 0 2.737483 12.579300 4.591108 8 7 0 -0.487023 7.382616 6.488837 9 7 0 3.761106 4.252878 12.000367 10 6 0 3.055632 11.765371 5.631133 11 6 0 1.519849 12.182316 4.282831 12 6 0 -0.105034 10.428586 5.106135 13 6 0 -0.056481 9.192649 4.168622 14 6 0 -1.346593 8.331816 4.367053 15 6 0 -1.353560 7.107241 3.441416 16 6 0 -1.470736 7.876717 5.798007 17 6 0 -2.190375 7.235962 8.031282 18 6 0 -0.870756 7.018979 7.765140 19 6 0 2.981832 4.724083 11.286739 20 6 0 0.123777 6.437852 8.684446 21 6 0 -0.112261 6.381124 10.061837 22 6 0 0.818503 5.818582 10.917103 23 6 0 2.013425 5.306818 10.403155 24 6 0 2.264249 5.366881 9.030215 25 6 0 1.324745 5.928603 8.182371 26 6 0 0.058010 9.654071 2.719148 27 6 0 1.168237 9.311365 1.951938 28 6 0 1.265846 9.754703 0.644582 29 6 0 0.293960 10.539166 0.050141 30 6 0 -0.818770 10.888966 0.804428 31 6 0 -0.913279 10.444081 2.109447 32 1 0 4.001411 11.811989 6.152101 33 1 0 0.892659 12.581525 3.498826 34 1 0 0.947400 8.008147 5.317026 35 1 0 -2.208164 8.960422 4.132013 36 1 0 -2.740300 7.011912 8.932376 37 1 0 -1.024530 6.795740 10.475506 38 1 0 0.629838 5.780431 11.983600 39 1 0 3.192086 4.971428 8.633559 40 1 0 1.514460 5.970939 7.117127 41 1 0 1.950670 8.702563 2.383664 42 1 0 0.410665 10.865294 -0.976093 43 1 0 -1.614021 11.500619 0.395498 44 1 0 -0.926974 11.085916 4.822163 45 1 0 -0.255375 10.104979 6.135543 46 1 0 -0.463369 6.500804 3.615225 47 1 0 -2.237245 6.493066 3.627200 48 1 0 -1.365182 7.414066 2.394242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899009 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654703 4.233166 4.794039 0.000000 5 N 5.467699 3.896760 5.601866 2.835721 0.000000 6 N 5.938933 5.197437 6.234860 3.090077 1.352098 7 N 7.652193 5.369794 5.653360 4.471196 2.188382 8 N 2.551974 5.244733 7.429531 2.781636 4.360003 9 N 9.344393 12.670933 13.203856 9.034371 10.131972 10 C 7.221331 5.873638 6.212359 4.052919 2.082753 11 C 6.630973 4.062582 5.230079 3.784474 1.345253 12 C 4.112775 3.000592 5.820747 2.422004 1.446810 13 C 4.043152 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993377 5.875559 2.437176 3.847283 15 C 3.701162 3.808737 5.598836 2.951135 5.053196 16 C 1.736482 4.212328 7.169134 2.944774 4.265460 17 C 1.719293 6.319340 9.539099 5.000851 5.934701 18 C 2.540949 6.332379 8.803697 4.101889 5.336243 19 C 8.190421 11.559190 12.303963 8.004854 9.138087 20 C 3.986014 7.618053 9.511214 4.779009 6.034973 21 C 4.702221 8.696652 10.859610 6.095003 7.019367 22 C 6.074580 9.922112 11.662226 6.981077 7.923112 23 C 6.760694 10.195601 11.255395 6.787111 7.968840 24 C 6.291611 9.297301 9.960355 5.634805 7.114963 25 C 4.977280 7.980005 9.017005 4.499779 6.098970 26 C 5.267783 2.371651 3.619395 2.356384 3.024317 27 C 6.426006 3.620209 2.345494 2.648569 3.661860 28 C 7.587520 4.072763 1.343773 4.031678 4.679136 29 C 7.827377 3.614604 2.347897 4.942245 5.156256 30 C 6.911656 2.344343 3.604156 4.792338 4.722837 31 C 5.598173 1.358264 4.058460 3.679462 3.693626 32 H 7.999977 6.947759 6.874828 4.781462 3.124604 33 H 6.828943 3.470876 4.994462 4.266552 2.134851 34 H 4.147488 4.777411 5.742316 0.975443 3.190586 35 H 2.841477 2.273230 6.216143 3.353443 4.124631 36 H 2.455448 7.230863 10.617404 6.063931 6.862378 37 H 4.426257 8.698367 11.378476 6.592635 7.268560 38 H 6.772888 10.779842 12.707272 8.000702 8.768695 39 H 7.115426 9.743016 9.808302 5.821773 7.442371 40 H 4.917061 7.367697 8.012996 3.652498 5.605965 41 H 6.571878 4.508087 2.586707 2.253556 3.769455 42 H 8.859238 4.504276 2.586739 5.984659 6.123942 43 H 7.343942 2.553640 4.504883 5.758808 5.451809 44 H 4.190553 2.293789 6.123852 3.357491 2.075345 45 H 3.522645 3.816724 6.768176 2.733665 2.039458 46 H 4.200971 4.644608 5.473570 2.608430 5.165194 47 H 3.440655 4.394350 6.573724 3.932242 5.958818 48 H 4.593692 3.480175 4.883790 3.354588 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412233 6.403463 0.000000 9 N 9.125919 11.192598 7.630126 0.000000 10 C 1.317273 1.358437 5.700404 9.874330 0.000000 11 C 2.201627 1.317294 5.650763 11.289800 2.085760 12 C 2.433803 3.601489 3.366856 10.030795 3.471660 13 C 3.305600 4.410685 2.974052 10.015565 4.294542 14 C 4.606056 5.896694 2.478267 10.049568 5.724227 15 C 5.736123 6.928337 3.180172 10.371251 6.777464 16 C 4.699847 6.424951 1.299644 8.886712 5.969714 17 C 6.021847 8.041756 2.302618 7.750649 7.334633 18 C 5.220194 7.349220 1.381460 6.858762 6.519106 19 C 8.196878 10.324515 6.490039 1.156965 9.031670 20 C 5.593619 7.829704 2.467054 5.385129 6.804480 21 C 6.492885 8.744559 3.729579 4.826003 7.658773 22 C 7.211347 9.455581 4.874437 3.504826 8.265018 23 C 7.140050 9.337727 5.087539 2.591576 8.097610 24 C 6.328272 8.482253 4.253385 3.507619 7.288396 25 C 5.503072 7.689263 2.874841 4.829183 6.600958 26 C 4.050958 4.386431 4.434763 11.358998 4.682199 27 C 4.430540 4.484100 5.200328 11.544791 4.808418 28 C 5.519384 5.071404 6.546348 12.862748 5.666729 29 C 6.209840 5.545568 7.213220 13.940819 6.346486 30 C 5.946027 5.462885 6.687081 13.797173 6.251093 31 C 4.933681 4.903659 5.360347 12.570250 5.468120 32 H 2.097514 2.150111 6.314964 9.560341 1.080776 33 H 3.230457 2.143936 6.154051 12.242164 3.145043 34 H 3.194338 4.962540 1.954994 8.166152 4.319727 35 H 5.088847 6.145443 3.317592 10.940939 6.150012 36 H 6.893220 8.935800 3.344482 7.700203 8.190629 37 H 6.857840 9.067991 4.065325 5.629713 8.050646 38 H 8.037312 10.262345 5.831534 3.484041 9.058577 39 H 6.591757 8.627154 4.893823 3.489341 7.429054 40 H 5.102029 7.179623 2.528539 5.643154 6.177283 41 H 4.216897 4.530008 4.953489 10.749807 4.598673 42 H 7.157511 6.272609 8.286137 14.944498 7.173662 43 H 6.738417 6.140218 7.440219 14.700162 7.020515 44 H 3.260410 3.963815 4.084824 10.963354 4.120345 45 H 2.509943 4.179084 2.754948 9.207355 3.738195 46 H 5.625044 6.938726 3.005961 9.654532 6.645519 47 H 6.629962 7.919551 3.470381 10.540806 7.734824 48 H 6.094984 6.952534 4.187823 11.337971 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381711 1.552040 0.000000 14 C 4.801034 2.546400 1.563584 0.000000 15 C 5.892440 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975881 2.527190 1.506704 2.481803 17 C 7.230703 4.806036 4.827242 3.916559 4.667301 18 C 6.670945 4.391134 4.280517 3.673820 4.351492 19 C 10.335249 8.959351 8.936835 8.923735 9.274921 20 C 7.370353 5.364944 5.292831 4.938519 5.488167 21 C 8.349522 6.398514 6.529760 6.144863 6.774810 22 C 9.219684 7.474785 7.595520 7.342148 7.890780 23 C 9.218159 7.666733 7.632404 7.541542 7.940020 24 C 8.339181 6.828819 6.607372 6.601068 6.881284 25 C 7.372476 5.635365 5.354620 5.241004 5.571280 26 C 3.312718 2.514789 1.525449 2.537096 3.000091 27 C 3.714707 3.580273 2.535294 3.621694 3.665538 28 C 4.381173 4.715812 3.805695 4.765106 4.657534 29 C 4.703021 5.072917 4.347160 5.118548 5.098350 30 C 4.386477 4.384752 3.844005 4.417002 4.641244 31 C 3.696643 3.103810 2.557418 3.121892 3.619736 32 H 3.128811 4.457660 5.221265 6.625642 7.626151 33 H 1.080463 2.866004 3.582454 4.881403 5.917481 34 H 4.338311 2.647758 1.931231 2.503920 3.102252 35 H 4.929648 2.743643 2.164488 1.092105 2.154426 36 H 8.154766 5.767010 5.886582 4.952447 5.664166 37 H 8.592921 6.547763 6.816090 6.306857 7.048668 38 H 10.053760 8.333361 8.555007 8.272099 8.869228 39 H 8.586159 7.286583 6.950364 7.077774 7.223777 40 H 6.827478 5.151453 4.641223 4.617604 4.798705 41 H 3.987621 3.823208 2.730369 3.865647 3.818616 42 H 5.533635 6.119653 5.429923 6.168928 6.062164 43 H 5.039564 5.061265 4.689257 5.087837 5.352311 44 H 2.734943 1.090096 2.183881 2.822812 4.233000 45 H 3.301407 1.089498 2.177311 2.731743 4.177412 46 H 6.054621 4.216479 2.778099 2.167473 1.091062 47 H 6.849319 4.714010 3.512352 2.172935 1.092074 48 H 5.884419 4.246136 2.832751 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738904 6.607515 5.701811 0.000000 20 C 3.597823 2.533555 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717469 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158732 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767872 10.308110 6.777402 27 C 4.880024 7.248861 6.573115 10.557973 7.394230 28 C 6.129723 8.535388 7.921591 11.895682 8.771844 29 C 6.575769 8.987863 8.559759 12.934488 9.560385 30 C 5.868094 8.212986 7.964358 12.740847 9.099203 31 C 4.528531 6.855007 6.612109 11.494040 7.768910 32 H 6.749528 7.925247 7.022310 8.811496 7.094375 33 H 5.745179 7.656585 7.228623 11.258580 8.076296 34 H 2.469008 4.220081 3.205839 7.110658 3.805746 35 H 2.119847 4.263610 4.330989 9.801669 5.703152 36 H 3.490551 1.079160 2.204015 6.596967 2.931543 37 H 4.821474 2.743578 2.723888 4.582663 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182473 5.870412 4.631772 2.672967 3.401105 40 H 3.779346 4.020169 2.684690 4.592766 2.146741 41 H 4.903650 7.155051 6.305171 9.805934 6.940195 42 H 7.639352 10.053370 9.635628 13.953581 10.630643 43 H 6.506943 8.764969 8.657319 13.625801 9.867027 44 H 3.398073 5.168827 5.020383 9.876357 6.133988 45 H 2.560505 3.945796 3.543681 8.122092 4.482018 46 H 2.769922 4.798392 4.201936 8.595248 5.103500 47 H 2.685970 4.466546 4.389354 9.435921 5.581507 48 H 3.436685 5.699902 5.408058 10.257146 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040912 9.082720 9.042467 7.942106 6.732795 27 C 8.717594 9.627878 9.390091 8.176931 7.091253 28 C 10.097768 11.009898 10.750456 9.516755 8.453448 29 C 10.848427 11.859592 11.726846 10.548758 9.404944 30 C 10.320824 11.430470 11.459374 10.376029 9.145157 31 C 8.966033 10.097976 10.185414 9.152686 7.891685 32 H 7.855101 8.291988 8.021271 7.269160 6.775010 33 H 9.084490 10.038612 10.091939 9.193944 8.147617 34 H 5.126726 6.014289 5.856816 4.743221 3.560490 35 H 6.797676 8.066555 8.396299 7.543765 6.170799 36 H 2.929192 4.245969 5.260079 5.268891 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141722 1.082834 41 H 8.282457 9.078476 8.709033 7.443234 6.458455 42 H 11.925483 12.926088 12.765296 11.566958 10.444325 43 H 11.040953 12.202742 12.315630 11.279276 10.015943 44 H 7.088936 8.242560 8.555196 7.784534 6.554320 45 H 5.413258 6.510740 6.810456 6.097311 4.912067 46 H 6.457276 7.444867 7.323668 6.168290 4.937974 47 H 6.777363 7.933172 8.086343 7.122100 5.809989 48 H 7.837652 8.941656 8.944169 7.835807 6.553224 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383222 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656163 5.649899 6.484482 7.252529 7.258355 33 H 3.142375 3.628050 4.034464 4.052542 3.612966 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759145 4.034349 4.986161 5.041303 4.089318 36 H 7.308607 8.324101 9.605188 10.027080 9.208005 37 H 8.336848 9.153568 10.518952 11.155263 10.503646 38 H 10.057939 10.648549 12.032152 12.851685 12.376165 39 H 8.168833 8.220406 9.508621 10.633621 10.601863 40 H 5.918524 6.160965 7.501501 8.502976 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972043 4.902323 4.955986 4.024014 45 H 3.460243 4.489883 5.708543 6.125553 5.417826 46 H 3.319320 3.650742 4.733156 5.439829 5.223299 47 H 4.010574 4.727221 5.639674 5.964333 5.413321 48 H 2.673699 3.195871 3.932201 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509101 0.000000 33 H 3.124172 4.158893 0.000000 34 H 4.436718 4.949095 4.921853 0.000000 35 H 2.822897 7.125377 4.809201 3.502666 0.000000 36 H 7.853034 8.730482 8.587342 5.259503 5.208007 37 H 9.127634 8.313523 9.264178 5.654057 6.806374 38 H 11.028587 9.041768 10.877286 7.036105 8.933868 39 H 9.453464 7.321606 9.463954 5.025899 8.083235 40 H 7.140012 6.421375 7.561652 2.777073 5.630793 41 H 3.363077 5.298602 4.172448 3.177007 4.518752 42 H 3.383904 8.037464 4.816914 6.932152 6.048103 43 H 2.131885 8.047888 4.133091 6.555889 4.557100 44 H 2.787645 5.156054 2.701691 3.637421 2.575942 45 H 4.093565 4.586325 3.795199 2.552126 3.022834 46 H 4.244905 7.387738 6.231174 2.675534 3.059591 47 H 4.434746 8.578280 6.847051 3.910620 2.518635 48 H 3.076738 7.890725 5.746354 3.774074 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317724 0.000000 38 H 4.710025 2.458075 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741490 4.290160 4.949890 2.472452 0.000000 41 H 8.230985 8.829819 10.121374 7.384014 5.482492 42 H 11.088502 12.237654 13.923272 11.611175 9.522252 43 H 9.710576 11.139567 13.116385 11.558316 9.249057 44 H 6.064611 7.097564 9.047542 8.299419 6.114772 45 H 4.854296 5.511619 7.327011 6.669215 4.602837 46 H 5.806698 6.889510 8.470168 6.394140 4.056585 47 H 5.354172 6.961436 8.863263 7.540335 5.150485 48 H 6.693270 8.112040 9.929987 8.103348 5.716694 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954639 4.498819 0.000000 45 H 4.572746 7.183109 6.061506 1.771510 0.000000 46 H 3.491714 6.394756 6.057128 4.763914 4.402880 47 H 4.895599 6.878816 5.992320 4.923313 4.823434 48 H 3.557417 5.140406 4.555966 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724192 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5003288865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000020 -0.000020 0.000023 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 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000457 -0.000000611 2 9 0.000000024 0.000000015 0.000000019 3 9 0.000000421 0.000000932 0.000000538 4 8 -0.000000228 0.000000399 0.000000079 5 7 0.000000051 -0.000000255 0.000000534 6 7 -0.000000554 0.000000117 0.000000006 7 7 -0.000000700 0.000000560 0.000000859 8 7 0.000000303 -0.000000499 0.000000163 9 7 -0.000000313 -0.000000505 0.000000071 10 6 -0.000000225 0.000000133 0.000001013 11 6 0.000000057 0.000000618 0.000000317 12 6 -0.000000366 0.000000260 0.000000446 13 6 0.000000753 -0.000000013 -0.000000049 14 6 -0.000000136 -0.000000390 -0.000000303 15 6 0.000000763 0.000000003 -0.000000474 16 6 -0.000000417 0.000000149 -0.000000382 17 6 -0.000000138 -0.000000537 -0.000000289 18 6 -0.000000110 -0.000000328 -0.000000756 19 6 -0.000000454 -0.000000234 -0.000000190 20 6 -0.000000169 -0.000000432 -0.000000164 21 6 -0.000000398 -0.000000403 -0.000000381 22 6 -0.000000305 -0.000000700 -0.000000129 23 6 -0.000000366 -0.000000372 -0.000000160 24 6 0.000000022 -0.000000233 -0.000000052 25 6 -0.000000272 -0.000000224 -0.000000160 26 6 0.000000121 0.000000326 0.000000074 27 6 0.000000176 0.000000664 0.000000225 28 6 0.000000957 0.000000514 -0.000000041 29 6 0.000000299 0.000000609 0.000000434 30 6 0.000000305 0.000000425 0.000000014 31 6 0.000000433 0.000000108 0.000000106 32 1 -0.000000435 0.000000328 0.000000882 33 1 -0.000000225 0.000000112 0.000000571 34 1 -0.000000008 0.000000097 0.000000043 35 1 0.000000180 -0.000000203 -0.000000324 36 1 -0.000000274 -0.000000784 -0.000000527 37 1 -0.000000528 -0.000000687 -0.000000476 38 1 -0.000000548 -0.000000750 -0.000000324 39 1 -0.000000104 -0.000000041 0.000000016 40 1 -0.000000015 -0.000000009 -0.000000147 41 1 0.000000428 0.000000503 0.000000242 42 1 0.000000627 0.000000737 0.000000223 43 1 0.000000389 0.000000337 0.000000048 44 1 -0.000000136 -0.000000085 0.000000124 45 1 -0.000000227 -0.000000118 0.000000075 46 1 0.000000346 0.000000124 -0.000000372 47 1 0.000000378 -0.000000058 -0.000000552 48 1 0.000000510 0.000000247 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000101 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 61 DE= 3.91D-11 DEPred=-2.70D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00234 0.00281 0.00321 0.00380 0.00787 Eigenvalues --- 0.01007 0.01087 0.01428 0.01522 0.01656 Eigenvalues --- 0.01826 0.01932 0.02006 0.02123 0.02138 Eigenvalues --- 0.02177 0.02189 0.02221 0.02225 0.02230 Eigenvalues --- 0.02238 0.02241 0.02249 0.02264 0.02275 Eigenvalues --- 0.02295 0.02299 0.02317 0.02326 0.02340 Eigenvalues --- 0.02512 0.02577 0.02696 0.03259 0.03640 Eigenvalues --- 0.04344 0.04749 0.04976 0.05137 0.05451 Eigenvalues --- 0.05568 0.05639 0.05998 0.06589 0.06833 Eigenvalues --- 0.07320 0.08295 0.08965 0.09535 0.12715 Eigenvalues --- 0.15480 0.15741 0.15865 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16020 0.16034 0.16594 0.17397 0.17676 Eigenvalues --- 0.19198 0.19374 0.21188 0.22027 0.22281 Eigenvalues --- 0.22864 0.23084 0.23348 0.23556 0.23715 Eigenvalues --- 0.24078 0.24629 0.24931 0.24994 0.25096 Eigenvalues --- 0.25241 0.25437 0.25847 0.26064 0.26732 Eigenvalues --- 0.27819 0.29029 0.29528 0.30423 0.31076 Eigenvalues --- 0.32782 0.33744 0.34116 0.34570 0.34712 Eigenvalues --- 0.34731 0.34938 0.34990 0.35102 0.35475 Eigenvalues --- 0.35533 0.35564 0.35588 0.35598 0.35663 Eigenvalues --- 0.35826 0.35956 0.36066 0.36226 0.37037 Eigenvalues --- 0.39410 0.39569 0.40513 0.42497 0.42818 Eigenvalues --- 0.43420 0.44148 0.46056 0.46100 0.46721 Eigenvalues --- 0.47120 0.47271 0.47357 0.47806 0.48104 Eigenvalues --- 0.48490 0.48893 0.50176 0.51836 0.52442 Eigenvalues --- 0.53072 0.53956 0.55499 0.59344 0.60349 Eigenvalues --- 0.66233 0.70068 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.47051081D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33971689D-03 Quartic linear search produced a step of -0.79841. Iteration 1 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28148 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56707 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64148 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 0.00000 -0.00000 1.91614 A20 1.89779 0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88255 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16193 0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 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2.06270 A76 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 -0.00000 0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 -0.00000 0.00000 3.14346 D1 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 0.00000 3.11403 D3 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22823 -0.00000 0.00001 0.00000 0.00001 1.22824 D6 -0.88294 0.00000 0.00001 0.00000 0.00001 -0.88293 D7 -2.97946 0.00000 0.00001 0.00000 0.00001 -2.97945 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11343 0.00000 0.00001 0.00000 0.00001 3.11344 D10 -0.00335 -0.00000 -0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11109 -0.00000 -0.00001 -0.00000 -0.00001 -3.11110 D13 0.03754 -0.00000 -0.00001 -0.00000 -0.00001 0.03752 D14 -1.57938 0.00000 0.00001 -0.00000 0.00001 -1.57938 D15 2.56104 -0.00000 0.00001 -0.00000 0.00001 2.56104 D16 0.51955 0.00000 0.00001 -0.00000 0.00001 0.51956 D17 1.52505 0.00000 0.00002 0.00000 0.00002 1.52507 D18 -0.61772 0.00000 0.00002 0.00000 0.00002 -0.61770 D19 -2.65920 0.00000 0.00002 0.00000 0.00002 -2.65918 D20 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D21 3.13423 -0.00000 -0.00000 0.00000 0.00000 3.13423 D22 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00165 D23 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D24 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D25 3.13718 -0.00000 0.00000 0.00000 0.00000 3.13718 D26 -0.00631 0.00000 0.00000 -0.00000 0.00000 -0.00631 D27 -3.12038 0.00000 -0.00000 0.00000 -0.00000 -3.12038 D28 0.01213 -0.00000 -0.00000 0.00000 -0.00000 0.01213 D29 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D30 0.90092 0.00000 0.00001 0.00000 0.00001 0.90092 D31 3.01874 0.00000 0.00001 0.00000 0.00001 3.01875 D32 -1.14636 -0.00000 0.00000 0.00000 0.00001 -1.14635 D33 3.03097 0.00000 0.00001 0.00000 0.00001 3.03098 D34 -1.13439 0.00000 0.00000 0.00000 0.00001 -1.13438 D35 0.98370 -0.00000 0.00000 0.00000 0.00001 0.98371 D36 -1.16158 0.00000 0.00001 0.00000 0.00001 -1.16157 D37 0.95624 0.00000 0.00000 0.00000 0.00001 0.95625 D38 3.07433 -0.00000 0.00000 0.00000 0.00001 3.07434 D39 -1.04379 -0.00000 0.00000 0.00000 0.00001 -1.04379 D40 1.08601 0.00000 0.00000 0.00000 0.00001 1.08601 D41 -3.13220 -0.00000 0.00000 0.00000 0.00001 -3.13219 D42 3.12547 -0.00000 0.00000 0.00000 0.00001 3.12548 D43 -1.02791 0.00000 0.00000 0.00000 0.00001 -1.02790 D44 1.03707 0.00000 0.00000 0.00000 0.00001 1.03708 D45 1.01612 -0.00000 0.00000 0.00000 0.00001 1.01613 D46 -3.13726 0.00000 0.00001 0.00000 0.00001 -3.13725 D47 -1.07228 -0.00000 0.00000 0.00000 0.00001 -1.07227 D48 -0.01604 -0.00000 -0.00000 0.00000 -0.00000 -0.01604 D49 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D50 2.06279 -0.00000 -0.00000 0.00000 -0.00000 2.06279 D51 -1.06051 -0.00000 -0.00000 0.00000 -0.00000 -1.06051 D52 -2.11072 -0.00000 -0.00000 0.00000 -0.00000 -2.11073 D53 1.04916 -0.00000 -0.00000 0.00000 -0.00000 1.04916 D54 0.99895 0.00000 0.00000 0.00000 0.00001 0.99896 D55 3.09439 0.00000 0.00000 0.00000 0.00001 3.09440 D56 -1.09615 0.00000 0.00000 0.00000 0.00001 -1.09614 D57 -1.14520 0.00000 0.00000 0.00001 0.00001 -1.14519 D58 0.95024 0.00000 0.00000 0.00001 0.00001 0.95025 D59 3.04288 -0.00000 0.00000 0.00000 0.00001 3.04289 D60 3.07541 -0.00000 0.00000 0.00000 0.00001 3.07542 D61 -1.11234 0.00000 0.00000 0.00000 0.00001 -1.11233 D62 0.98031 -0.00000 0.00000 0.00000 0.00001 0.98031 D63 2.37987 -0.00000 -0.00003 -0.00000 -0.00003 2.37983 D64 -0.79163 -0.00000 -0.00003 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0.00000 0.00000 -0.00000 0.00000 0.00481 D83 0.00845 0.00000 0.00000 -0.00000 0.00000 0.00845 D84 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D85 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 0.00000 0.00000 0.00000 -3.11642 D88 0.01592 -0.00000 0.00000 0.00000 0.00000 0.01592 D89 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D90 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D91 0.00796 0.00000 0.00000 -0.00000 0.00000 0.00796 D92 -3.13066 -0.00000 0.00000 0.00000 0.00000 -3.13066 D93 3.13981 -0.00000 -0.00000 0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 -0.00000 0.00000 -0.00000 -0.00476 D96 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D97 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.667050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928273 6.666308 2 9 0 -2.012124 10.806873 2.820635 3 9 0 2.347925 9.408360 -0.072977 4 8 0 1.087456 8.426221 4.446917 5 7 0 1.127602 11.186071 5.097263 6 7 0 2.117630 10.906750 5.974754 7 7 0 2.737437 12.579359 4.591106 8 7 0 -0.487016 7.382606 6.488837 9 7 0 3.761079 4.252807 12.000358 10 6 0 3.055607 11.765426 5.631121 11 6 0 1.519809 12.182354 4.282830 12 6 0 -0.105040 10.428592 5.106132 13 6 0 -0.056475 9.192652 4.168623 14 6 0 -1.346580 8.331808 4.367053 15 6 0 -1.353528 7.107225 3.441425 16 6 0 -1.470725 7.876722 5.798010 17 6 0 -2.190359 7.236001 8.031296 18 6 0 -0.870747 7.018989 7.765145 19 6 0 2.981811 4.724027 11.286732 20 6 0 0.123779 6.437847 8.684449 21 6 0 -0.112235 6.381167 10.061845 22 6 0 0.818522 5.818607 10.917109 23 6 0 2.013412 5.306780 10.403151 24 6 0 2.264213 5.366796 9.030204 25 6 0 1.324716 5.928535 8.182364 26 6 0 0.058016 9.654071 2.719148 27 6 0 1.168249 9.311374 1.951942 28 6 0 1.265857 9.754708 0.644585 29 6 0 0.293964 10.539159 0.050139 30 6 0 -0.818772 10.888950 0.804422 31 6 0 -0.913279 10.444069 2.109442 32 1 0 4.001387 11.812057 6.152085 33 1 0 0.892607 12.581556 3.498831 34 1 0 0.947408 8.008152 5.317029 35 1 0 -2.208156 8.960402 4.132002 36 1 0 -2.740281 7.011967 8.932396 37 1 0 -1.024479 6.795833 10.475519 38 1 0 0.629875 5.780493 11.983610 39 1 0 3.192027 4.971293 8.633542 40 1 0 1.514412 5.970836 7.117115 41 1 0 1.950687 8.702581 2.383673 42 1 0 0.410668 10.865285 -0.976096 43 1 0 -1.614027 11.500594 0.395486 44 1 0 -0.926989 11.085910 4.822161 45 1 0 -0.255374 10.104986 6.135542 46 1 0 -0.463335 6.500794 3.615249 47 1 0 -2.237212 6.493047 3.627203 48 1 0 -1.365139 7.414043 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654696 4.233166 4.794041 0.000000 5 N 5.467666 3.896755 5.601859 2.835724 0.000000 6 N 5.938910 5.197433 6.234842 3.090075 1.352097 7 N 7.652158 5.369786 5.653373 4.471217 2.188382 8 N 2.551974 5.244736 7.429534 2.781642 4.360024 9 N 9.344391 12.670949 13.203869 9.034385 10.132032 10 C 7.221304 5.873632 6.212352 4.052930 2.082753 11 C 6.630935 4.062575 5.230093 3.784493 1.345253 12 C 4.112741 3.000594 5.820746 2.422003 1.446810 13 C 4.043138 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993376 5.875559 2.437176 3.847285 15 C 3.701185 3.808742 5.598839 2.951130 5.053195 16 C 1.736481 4.212322 7.169135 2.944774 4.265459 17 C 1.719293 6.319326 9.539100 5.000847 5.934684 18 C 2.540948 6.332375 8.803699 4.101890 5.336250 19 C 8.190419 11.559204 12.303975 8.004867 9.138141 20 C 3.986013 7.618056 9.511219 4.779015 6.034997 21 C 4.702221 8.696642 10.859601 6.094992 7.019357 22 C 6.074580 9.922108 11.662221 6.981071 7.923118 23 C 6.760692 10.195612 11.255404 6.787122 7.968887 24 C 6.291608 9.297324 9.960380 5.634835 7.115046 25 C 4.977277 7.980026 9.017029 4.499810 6.099048 26 C 5.267772 2.371651 3.619395 2.356385 3.024313 27 C 6.426002 3.620209 2.345494 2.648570 3.661855 28 C 7.587516 4.072764 1.343772 4.031679 4.679130 29 C 7.827368 3.614604 2.347897 4.942246 5.156249 30 C 6.911642 2.344343 3.604156 4.792339 4.722831 31 C 5.598157 1.358265 4.058460 3.679462 3.693621 32 H 7.999954 6.947752 6.874816 4.781472 3.124604 33 H 6.828899 3.470867 4.994491 4.266573 2.134850 34 H 4.147481 4.777410 5.742316 0.975443 3.190601 35 H 2.841474 2.273228 6.216139 3.353443 4.124635 36 H 2.455449 7.230846 10.617405 6.063927 6.862354 37 H 4.426258 8.698340 11.378453 6.592608 7.268513 38 H 6.772889 10.779831 12.707259 8.000687 8.768682 39 H 7.115423 9.743051 9.808341 5.821818 7.442485 40 H 4.917056 7.367730 8.013036 3.652556 5.606077 41 H 6.571877 4.508087 2.586707 2.253557 3.769451 42 H 8.859230 4.504276 2.586739 5.984659 6.123936 43 H 7.343926 2.553640 4.504883 5.758808 5.451803 44 H 4.190507 2.293792 6.123856 3.357491 2.075345 45 H 3.522611 3.816729 6.768173 2.733660 2.039458 46 H 4.200990 4.644617 5.473586 2.608428 5.165197 47 H 3.440693 4.394349 6.573725 3.932240 5.958818 48 H 4.593714 3.480185 4.883785 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403493 0.000000 9 N 9.125995 11.192691 7.630126 0.000000 10 C 1.317273 1.358438 5.700435 9.874426 0.000000 11 C 2.201627 1.317294 5.650786 11.289873 2.085760 12 C 2.433803 3.601489 3.366868 10.030829 3.471660 13 C 3.305597 4.410694 2.974058 10.015580 4.294545 14 C 4.606059 5.896701 2.478266 10.049566 5.724234 15 C 5.736120 6.928348 3.180156 10.371222 6.777468 16 C 4.699851 6.424955 1.299644 8.886712 5.969720 17 C 6.021838 8.041739 2.302619 7.750646 7.334623 18 C 5.220209 7.349234 1.381460 6.858761 6.519124 19 C 8.196949 10.324600 6.490039 1.156965 9.031759 20 C 5.593655 7.829740 2.467054 5.385128 6.804522 21 C 6.492882 8.744553 3.729576 4.826003 7.658771 22 C 7.211362 9.455597 4.874435 3.504826 8.265038 23 C 7.140114 9.337799 5.087539 2.591576 8.097687 24 C 6.328377 8.482370 4.253387 3.507619 7.288520 25 C 5.503170 7.689368 2.874845 4.829183 6.601069 26 C 4.050948 4.386437 4.434768 11.359013 4.682196 27 C 4.430526 4.484112 5.200332 11.544805 4.808414 28 C 5.519368 5.071413 6.546351 12.862762 5.666722 29 C 6.209826 5.545571 7.213223 13.940834 6.346477 30 C 5.946016 5.462882 6.687083 13.797189 6.251084 31 C 4.933672 4.903656 5.360350 12.570265 5.468114 32 H 2.097514 2.150111 6.314997 9.560455 1.080776 33 H 3.230457 2.143937 6.154070 12.242228 3.145044 34 H 3.194353 4.962570 1.954997 8.166165 4.319753 35 H 5.088853 6.145447 3.317594 10.940943 6.150018 36 H 6.893205 8.935774 3.344482 7.700197 8.190611 37 H 6.857796 9.067938 4.065318 5.629714 8.050599 38 H 8.037305 10.262335 5.831531 3.484041 9.058571 39 H 6.591898 8.627317 4.893827 3.489340 7.429224 40 H 5.102167 7.179770 2.528545 5.643155 6.177437 41 H 4.216882 4.530027 4.953494 10.749821 4.598673 42 H 7.157496 6.272610 8.286140 14.944513 7.173652 43 H 6.738408 6.140211 7.440222 14.700178 7.020505 44 H 3.260410 3.963811 4.084831 10.963384 4.120344 45 H 2.509945 4.179082 2.754964 9.207386 3.738194 46 H 5.625041 6.938745 3.005937 9.654490 6.645528 47 H 6.629963 7.919560 3.470367 10.540773 7.734830 48 H 6.094973 6.952539 4.187808 11.337938 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801040 2.546402 1.563585 0.000000 15 C 5.892449 3.919368 2.561282 1.535069 0.000000 16 C 5.456880 2.975875 2.527188 1.506703 2.481804 17 C 7.230681 4.806015 4.827234 3.916559 4.667310 18 C 6.670953 4.391133 4.280516 3.673818 4.351484 19 C 10.335314 8.959382 8.936849 8.923733 9.274893 20 C 7.370380 5.364956 5.292837 4.938517 5.488151 21 C 8.349512 6.398499 6.529750 6.144858 6.774802 22 C 9.219692 7.474782 7.595515 7.342144 7.890766 23 C 9.218215 7.666759 7.632416 7.541540 7.939995 24 C 8.339276 6.828871 6.607400 6.601069 6.881250 25 C 7.372562 5.635416 5.354649 5.241006 5.571248 26 C 3.312726 2.514789 1.525449 2.537097 3.000094 27 C 3.714721 3.580272 2.535294 3.621694 3.665540 28 C 4.381185 4.715812 3.805695 4.765106 4.657538 29 C 4.703026 5.072918 4.347160 5.118547 5.098354 30 C 4.386477 4.384753 3.844005 4.417001 4.641249 31 C 3.696643 3.103811 2.557418 3.121891 3.619741 32 H 3.128811 4.457660 5.221268 6.625649 7.626154 33 H 1.080463 2.866003 3.582464 4.881406 5.917492 34 H 4.338337 2.647764 1.931232 2.503915 3.102235 35 H 4.929650 2.743649 2.164489 1.092105 2.154425 36 H 8.154737 5.766985 5.886573 4.952448 5.664179 37 H 8.592869 6.547719 6.816063 6.306848 7.048668 38 H 10.053746 8.333344 8.554994 8.272094 8.869218 39 H 8.586291 7.286657 6.950405 7.077778 7.223735 40 H 6.827602 5.151530 4.641270 4.617608 4.798661 41 H 3.987640 3.823207 2.730369 3.865648 3.818617 42 H 5.533640 6.119653 5.429922 6.168927 6.062169 43 H 5.039560 5.061266 4.689257 5.087836 5.352317 44 H 2.734939 1.090096 2.183881 2.822810 4.233001 45 H 3.301405 1.089498 2.177311 2.731748 4.177413 46 H 6.054638 4.216480 2.778103 2.167473 1.091062 47 H 6.849325 4.714011 3.512352 2.172934 1.092074 48 H 5.884424 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717469 1.398620 22 C 5.973413 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198008 4.267214 1.434613 2.793557 24 C 5.540449 4.933048 3.762725 2.453572 2.418296 25 C 4.158734 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254692 5.767872 10.308123 6.777406 27 C 4.880025 7.248860 6.573116 10.557986 7.394235 28 C 6.129724 8.535387 7.921592 11.895695 8.771849 29 C 6.575768 8.987857 8.559758 12.934501 9.560388 30 C 5.868091 8.212978 7.964356 12.740861 9.099206 31 C 4.528527 6.854998 6.612107 11.494053 7.768914 32 H 6.749536 7.925241 7.022332 8.811600 7.094423 33 H 5.745175 7.656558 7.228624 11.258638 8.076317 34 H 2.469005 4.220077 3.205840 7.110670 3.805751 35 H 2.119847 4.263610 4.330990 9.801673 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821467 2.743584 2.723887 4.582664 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182476 5.870407 4.631771 2.672967 3.401105 40 H 3.779349 4.020162 2.684688 4.592766 2.146740 41 H 4.903652 7.155052 6.305174 9.805946 6.940201 42 H 7.639350 10.053366 9.635627 13.953594 10.630646 43 H 6.506939 8.764959 8.657316 13.625815 9.867030 44 H 3.398061 5.168796 5.020375 9.876384 6.133993 45 H 2.560502 3.945773 3.543680 8.122120 4.482029 46 H 2.769920 4.798397 4.201922 8.595208 5.103475 47 H 2.685975 4.466566 4.389352 9.435890 5.581493 48 H 3.436686 5.699911 5.408051 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040901 9.082715 9.042478 7.942132 6.732821 27 C 8.717585 9.627873 9.390101 8.176957 7.091279 28 C 10.097758 11.009893 10.750466 9.516781 8.453472 29 C 10.848417 11.859587 11.726856 10.548782 9.404966 30 C 10.320814 11.430466 11.459384 10.376053 9.145178 31 C 8.966023 10.097971 10.185424 9.152711 7.891708 32 H 7.855105 8.292015 8.021361 7.269300 6.775133 33 H 9.084475 10.038616 10.091987 9.194028 8.147692 34 H 5.126715 6.014284 5.856826 4.743249 3.560522 35 H 6.797675 8.066556 8.396303 7.543771 6.170805 36 H 2.929197 4.245971 5.260075 5.268882 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282448 9.078471 8.709043 7.443262 6.458482 42 H 11.925473 12.926083 12.765306 11.566982 10.444347 43 H 11.040943 12.202738 12.315640 11.279299 10.015963 44 H 7.088916 8.242553 8.555218 7.784579 6.554362 45 H 5.413241 6.510735 6.810481 6.097363 4.912118 46 H 6.457259 7.444843 7.323630 6.168243 4.937930 47 H 6.777365 7.933165 8.086316 7.122057 5.809948 48 H 7.837642 8.941640 8.944142 7.835772 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649892 6.484471 7.252517 7.258344 33 H 3.142390 3.628076 4.034490 4.052559 3.612973 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041297 4.089312 36 H 7.308600 8.324098 9.605185 10.027074 9.207994 37 H 8.336823 9.153544 10.518929 11.155238 10.503621 38 H 10.057927 10.648536 12.032139 12.851672 12.376153 39 H 8.168873 8.220447 9.508661 10.633659 10.601900 40 H 5.918566 6.161009 7.501541 8.503012 8.335568 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955992 4.024019 45 H 3.460244 4.489880 5.708542 6.125554 5.417828 46 H 3.319331 3.650755 4.733171 5.439844 5.223313 47 H 4.010574 4.727222 5.639675 5.964332 5.413319 48 H 2.673697 3.195865 3.932198 4.244270 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124177 4.158894 0.000000 34 H 4.436718 4.949121 4.921877 0.000000 35 H 2.822892 7.125383 4.809199 3.502664 0.000000 36 H 7.853022 8.730468 8.587306 5.259498 5.208007 37 H 9.127609 8.313477 9.264124 5.654032 6.806370 38 H 11.028575 9.041766 10.877268 7.036093 8.933868 39 H 9.453501 7.321799 9.464073 5.025941 8.083243 40 H 7.140048 6.421541 7.561762 2.777131 5.630800 41 H 3.363077 5.298598 4.172477 3.177008 4.518749 42 H 3.383904 8.037450 4.816931 6.932151 6.048097 43 H 2.131886 8.047876 4.133091 6.555889 4.557095 44 H 2.787650 5.156052 2.701683 3.637424 2.575945 45 H 4.093568 4.586325 3.795195 2.552129 3.022847 46 H 4.244917 7.387746 6.231196 2.675515 3.059592 47 H 4.434745 8.578287 6.847057 3.910608 2.518631 48 H 3.076743 7.890719 5.746365 3.774053 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317741 0.000000 38 H 4.710031 2.458077 0.000000 39 H 6.280600 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829795 10.121361 7.384057 5.482540 42 H 11.088496 12.237630 13.923259 11.611211 9.522287 43 H 9.710564 11.139542 13.116374 11.558351 9.249089 44 H 6.064575 7.097515 9.047521 8.299485 6.114837 45 H 4.854268 5.511571 7.326991 6.669285 4.602914 46 H 5.806706 6.889502 8.470148 6.394084 4.056526 47 H 5.354197 6.961454 8.863265 7.540278 5.150424 48 H 6.693283 8.112038 9.929975 8.103305 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954644 4.498826 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491726 6.394772 6.057141 4.763916 4.402876 47 H 4.895600 6.878814 5.992318 4.923311 4.823437 48 H 3.557407 5.140407 4.555974 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4993632479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= 0.000033 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000010 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 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3137 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000509 -0.000000551 2 9 0.000000066 0.000000021 -0.000000016 3 9 0.000000600 0.000000872 0.000000403 4 8 0.000000040 0.000000192 0.000000122 5 7 -0.000000187 0.000000082 0.000000574 6 7 -0.000000461 0.000000182 0.000000212 7 7 -0.000000362 0.000000487 0.000000846 8 7 -0.000000089 -0.000000200 -0.000000208 9 7 -0.000000447 -0.000000418 -0.000000068 10 6 -0.000000298 0.000000181 0.000000853 11 6 -0.000000261 0.000000169 0.000000506 12 6 -0.000000103 0.000000040 0.000000203 13 6 0.000000231 0.000000128 -0.000000041 14 6 0.000000130 -0.000000150 -0.000000246 15 6 0.000000476 0.000000023 -0.000000400 16 6 0.000000115 -0.000000312 -0.000000198 17 6 -0.000000257 -0.000000468 -0.000000345 18 6 -0.000000015 -0.000000369 -0.000000693 19 6 -0.000000338 -0.000000322 -0.000000064 20 6 -0.000000181 -0.000000397 -0.000000187 21 6 -0.000000391 -0.000000633 -0.000000277 22 6 -0.000000378 -0.000000682 -0.000000295 23 6 -0.000000342 -0.000000388 -0.000000128 24 6 -0.000000085 -0.000000145 0.000000002 25 6 -0.000000063 -0.000000104 -0.000000194 26 6 0.000000157 0.000000327 0.000000082 27 6 0.000000342 0.000000535 0.000000195 28 6 0.000000575 0.000000625 0.000000212 29 6 0.000000435 0.000000610 0.000000277 30 6 0.000000359 0.000000368 0.000000112 31 6 0.000000358 0.000000203 0.000000046 32 1 -0.000000427 0.000000339 0.000000864 33 1 -0.000000206 0.000000277 0.000000520 34 1 0.000000102 0.000000116 0.000000046 35 1 0.000000163 -0.000000084 -0.000000284 36 1 -0.000000303 -0.000000738 -0.000000520 37 1 -0.000000548 -0.000000775 -0.000000420 38 1 -0.000000604 -0.000000809 -0.000000311 39 1 -0.000000029 0.000000027 -0.000000007 40 1 0.000000058 0.000000035 -0.000000127 41 1 0.000000407 0.000000541 0.000000240 42 1 0.000000603 0.000000729 0.000000266 43 1 0.000000354 0.000000343 0.000000069 44 1 -0.000000182 -0.000000041 0.000000102 45 1 -0.000000263 -0.000000152 0.000000085 46 1 0.000000409 0.000000145 -0.000000366 47 1 0.000000433 -0.000000081 -0.000000558 48 1 0.000000520 0.000000177 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000109 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 62 DE= -7.55D-11 DEPred=-3.67D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00048 0.00260 0.00321 0.00348 0.00791 Eigenvalues --- 0.01003 0.01091 0.01414 0.01555 0.01666 Eigenvalues --- 0.01826 0.01940 0.02023 0.02123 0.02137 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02230 Eigenvalues --- 0.02238 0.02242 0.02250 0.02264 0.02274 Eigenvalues --- 0.02296 0.02297 0.02312 0.02328 0.02340 Eigenvalues --- 0.02513 0.02573 0.02742 0.03281 0.03648 Eigenvalues --- 0.04373 0.04753 0.05139 0.05263 0.05464 Eigenvalues --- 0.05614 0.05747 0.05990 0.06683 0.06951 Eigenvalues --- 0.07322 0.08304 0.09040 0.09567 0.12742 Eigenvalues --- 0.15673 0.15766 0.15862 0.15990 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16025 0.16076 0.16699 0.17594 0.17689 Eigenvalues --- 0.19259 0.19596 0.21202 0.22037 0.22314 Eigenvalues --- 0.22919 0.23061 0.23394 0.23602 0.23982 Eigenvalues --- 0.24110 0.24632 0.24961 0.24996 0.25115 Eigenvalues --- 0.25326 0.25504 0.25854 0.26725 0.26898 Eigenvalues --- 0.28365 0.29257 0.29552 0.30467 0.31105 Eigenvalues --- 0.32822 0.33907 0.34338 0.34586 0.34727 Eigenvalues --- 0.34836 0.34980 0.35101 0.35209 0.35478 Eigenvalues --- 0.35533 0.35568 0.35593 0.35614 0.35678 Eigenvalues --- 0.35912 0.35979 0.36076 0.36328 0.37813 Eigenvalues --- 0.39492 0.39774 0.40756 0.42551 0.42818 Eigenvalues --- 0.43424 0.44273 0.46097 0.46332 0.46720 Eigenvalues --- 0.47194 0.47299 0.47350 0.47905 0.48172 Eigenvalues --- 0.48524 0.49039 0.50344 0.51850 0.52462 Eigenvalues --- 0.53093 0.53961 0.55669 0.59667 0.61687 Eigenvalues --- 0.66584 0.79064 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.30967603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20626 0.79374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 -0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 -0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88255 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 0.00000 1.93305 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.590220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928301 6.666322 2 9 0 -2.012125 10.806864 2.820627 3 9 0 2.347930 9.408350 -0.072975 4 8 0 1.087459 8.426226 4.446922 5 7 0 1.127602 11.186081 5.097254 6 7 0 2.117636 10.906762 5.974739 7 7 0 2.737429 12.579378 4.591092 8 7 0 -0.487015 7.382611 6.488843 9 7 0 3.761069 4.252768 12.000349 10 6 0 3.055607 11.765444 5.631105 11 6 0 1.519802 12.182366 4.282820 12 6 0 -0.105037 10.428599 5.106129 13 6 0 -0.056472 9.192655 4.168625 14 6 0 -1.346578 8.331813 4.367059 15 6 0 -1.353528 7.107226 3.441436 16 6 0 -1.470723 7.876733 5.798018 17 6 0 -2.190354 7.236027 8.031309 18 6 0 -0.870745 7.019000 7.765153 19 6 0 2.981804 4.723998 11.286726 20 6 0 0.123780 6.437849 8.684453 21 6 0 -0.112248 6.381131 10.061846 22 6 0 0.818505 5.818562 10.917106 23 6 0 2.013408 5.306762 10.403149 24 6 0 2.264223 5.366815 9.030207 25 6 0 1.324728 5.928563 8.182370 26 6 0 0.058018 9.654069 2.719148 27 6 0 1.168253 9.311372 1.951945 28 6 0 1.265860 9.754699 0.644585 29 6 0 0.293965 10.539142 0.050134 30 6 0 -0.818772 10.888934 0.804414 31 6 0 -0.913279 10.444060 2.109437 32 1 0 4.001389 11.812079 6.152065 33 1 0 0.892595 12.581567 3.498824 34 1 0 0.947411 8.008158 5.317034 35 1 0 -2.208153 8.960407 4.132006 36 1 0 -2.740275 7.012002 8.932411 37 1 0 -1.024503 6.795774 10.475521 38 1 0 0.629847 5.780418 11.983604 39 1 0 3.192045 4.971334 8.633544 40 1 0 1.514435 5.970892 7.117124 41 1 0 1.950693 8.702583 2.383679 42 1 0 0.410669 10.865262 -0.976103 43 1 0 -1.614030 11.500573 0.395475 44 1 0 -0.926989 11.085915 4.822156 45 1 0 -0.255369 10.104997 6.135540 46 1 0 -0.463335 6.500796 3.615260 47 1 0 -2.237211 6.493049 3.627219 48 1 0 -1.365142 7.414039 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467658 3.896758 5.601856 2.835726 0.000000 6 N 5.938905 5.197435 6.234831 3.090073 1.352097 7 N 7.652149 5.369787 5.653375 4.471225 2.188382 8 N 2.551974 5.244738 7.429534 2.781644 4.360033 9 N 9.344392 12.670960 13.203868 9.034390 10.132063 10 C 7.221298 5.873634 6.212345 4.052934 2.082754 11 C 6.630924 4.062576 5.230096 3.784499 1.345253 12 C 4.112732 3.000598 5.820745 2.422003 1.446810 13 C 4.043135 2.871820 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701190 3.808737 5.598843 2.951132 5.053197 16 C 1.736481 4.212320 7.169137 2.944775 4.265460 17 C 1.719293 6.319324 9.539100 5.000846 5.934681 18 C 2.540949 6.332377 8.803699 4.101891 5.336257 19 C 8.190420 11.559214 12.303973 8.004871 9.138170 20 C 3.986013 7.618060 9.511218 4.779017 6.035012 21 C 4.702220 8.696660 10.859610 6.095005 7.019398 22 C 6.074580 9.922127 11.662229 6.981084 7.923161 23 C 6.760693 10.195621 11.255403 6.787126 7.968913 24 C 6.291610 9.297321 9.960368 5.634827 7.115046 25 C 4.977279 7.980019 9.017016 4.499799 6.099040 26 C 5.267770 2.371652 3.619395 2.356384 3.024312 27 C 6.426002 3.620209 2.345494 2.648569 3.661852 28 C 7.587516 4.072764 1.343772 4.031679 4.679128 29 C 7.827366 3.614604 2.347897 4.942245 5.156249 30 C 6.911639 2.344343 3.604156 4.792339 4.722832 31 C 5.598154 1.358265 4.058460 3.679462 3.693622 32 H 7.999950 6.947754 6.874806 4.781475 3.124604 33 H 6.828886 3.470867 4.994502 4.266581 2.134850 34 H 4.147479 4.777411 5.742315 0.975443 3.190606 35 H 2.841472 2.273224 6.216141 3.353443 4.124633 36 H 2.455448 7.230843 10.617405 6.063926 6.862350 37 H 4.426257 8.698370 11.378472 6.592630 7.268570 38 H 6.772887 10.779858 12.707273 8.000706 8.768739 39 H 7.115425 9.743039 9.808319 5.821802 7.442470 40 H 4.917060 7.367709 8.013011 3.652527 5.606043 41 H 6.571878 4.508087 2.586707 2.253556 3.769447 42 H 8.859229 4.504276 2.586739 5.984659 6.123935 43 H 7.343922 2.553640 4.504883 5.758808 5.451805 44 H 4.190494 2.293798 6.123857 3.357491 2.075345 45 H 3.522601 3.816734 6.768171 2.733659 2.039459 46 H 4.200996 4.644612 5.473587 2.608430 5.165199 47 H 3.440701 4.394344 6.573731 3.932241 5.958819 48 H 4.593718 3.480178 4.883792 3.354579 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412273 6.403505 0.000000 9 N 9.126033 11.192736 7.630127 0.000000 10 C 1.317273 1.358438 5.700448 9.874474 0.000000 11 C 2.201627 1.317294 5.650796 11.289909 2.085760 12 C 2.433804 3.601489 3.366875 10.030849 3.471661 13 C 3.305595 4.410697 2.974061 10.015588 4.294546 14 C 4.606059 5.896703 2.478265 10.049566 5.724235 15 C 5.736120 6.928353 3.180152 10.371211 6.777471 16 C 4.699854 6.424957 1.299644 8.886713 5.969723 17 C 6.021840 8.041737 2.302618 7.750647 7.334624 18 C 5.220220 7.349243 1.381459 6.858762 6.519136 19 C 8.196985 10.324642 6.490040 1.156965 9.031803 20 C 5.593675 7.829760 2.467054 5.385129 6.804544 21 C 6.492932 8.744602 3.729580 4.826003 7.658825 22 C 7.211416 9.455652 4.874438 3.504826 8.265098 23 C 7.140146 9.337834 5.087540 2.591576 8.097725 24 C 6.328379 8.482377 4.253384 3.507619 7.288527 25 C 5.503163 7.689365 2.874840 4.829183 6.601066 26 C 4.050943 4.386439 4.434769 11.359019 4.682194 27 C 4.430516 4.484113 5.200333 11.544807 4.808409 28 C 5.519358 5.071414 6.546352 12.862763 5.666717 29 C 6.209820 5.545572 7.213223 13.940837 6.346473 30 C 5.946013 5.462883 6.687084 13.797195 6.251082 31 C 4.933670 4.903657 5.360351 12.570273 5.468113 32 H 2.097515 2.150112 6.315012 9.560510 1.080776 33 H 3.230457 2.143937 6.154078 12.242261 3.145044 34 H 3.194356 4.962580 1.954999 8.166170 4.319760 35 H 5.088852 6.145445 3.317594 10.940945 6.150017 36 H 6.893206 8.935769 3.344482 7.700200 8.190610 37 H 6.857865 9.068005 4.065326 5.629713 8.050670 38 H 8.037374 10.262407 5.831536 3.484041 9.058648 39 H 6.591882 8.627307 4.893822 3.489340 7.429212 40 H 5.102128 7.179738 2.528536 5.643155 6.177402 41 H 4.216869 4.530028 4.953495 10.749821 4.598666 42 H 7.157490 6.272612 8.286139 14.944516 7.173648 43 H 6.738407 6.140213 7.440222 14.700186 7.020505 44 H 3.260412 3.963808 4.084835 10.963403 4.120343 45 H 2.509948 4.179081 2.754971 9.207406 3.738196 46 H 5.625041 6.938753 3.005933 9.654477 6.645533 47 H 6.629963 7.919564 3.470360 10.540755 7.734833 48 H 6.094973 6.952545 4.187805 11.337929 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481805 17 C 7.230678 4.806011 4.827233 3.916559 4.667311 18 C 6.670960 4.391137 4.280518 3.673818 4.351481 19 C 10.335347 8.959400 8.936855 8.923733 9.274883 20 C 7.370396 5.364965 5.292840 4.938517 5.488145 21 C 8.349555 6.398530 6.529766 6.144862 6.774793 22 C 9.219738 7.474813 7.595531 7.342148 7.890755 23 C 9.218243 7.666775 7.632422 7.541540 7.939986 24 C 8.339279 6.828868 6.607394 6.601064 6.881243 25 C 7.372556 5.635407 5.354639 5.241000 5.571243 26 C 3.312728 2.514789 1.525449 2.537097 3.000095 27 C 3.714723 3.580271 2.535294 3.621696 3.665545 28 C 4.381188 4.715812 3.805695 4.765108 4.657540 29 C 4.703030 5.072919 4.347160 5.118547 5.098354 30 C 4.386479 4.384755 3.844005 4.417000 4.641246 31 C 3.696645 3.103813 2.557418 3.121890 3.619738 32 H 3.128812 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582469 4.881407 5.917497 34 H 4.338345 2.647765 1.931232 2.503914 3.102235 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154730 5.766979 5.886570 4.952447 5.664180 37 H 8.592928 6.547764 6.816089 6.306858 7.048660 38 H 10.053807 8.333385 8.555016 8.272100 8.869207 39 H 8.586279 7.286642 6.950391 7.077769 7.223729 40 H 6.827570 5.151499 4.641245 4.617597 4.798661 41 H 3.987641 3.823204 2.730368 3.865651 3.818624 42 H 5.533643 6.119655 5.429923 6.168927 6.062168 43 H 5.039563 5.061269 4.689257 5.087834 5.352312 44 H 2.734936 1.090096 2.183880 2.822808 4.233000 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054643 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714011 3.512352 2.172934 1.092074 48 H 5.884429 4.246136 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434612 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308129 6.777409 27 C 4.880027 7.248859 6.573117 10.557988 7.394236 28 C 6.129724 8.535386 7.921592 11.895696 8.771849 29 C 6.575767 8.987856 8.559759 12.934504 9.560389 30 C 5.868090 8.212976 7.964357 12.740867 9.099208 31 C 4.528526 6.854996 6.612108 11.494060 7.768917 32 H 6.749541 7.925244 7.022346 8.811651 7.094448 33 H 5.745174 7.656552 7.228629 11.258668 8.076329 34 H 2.469006 4.220076 3.205840 7.110675 3.805753 35 H 2.119846 4.263609 4.330990 9.801675 5.703156 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821475 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779344 4.020169 2.684689 4.592766 2.146740 41 H 4.903654 7.155052 6.305174 9.805946 6.940201 42 H 7.639349 10.053364 9.635627 13.953596 10.630647 43 H 6.506937 8.764957 8.657316 13.625821 9.867032 44 H 3.398058 5.168790 5.020377 9.876401 6.134001 45 H 2.560501 3.945769 3.543685 8.122140 4.482041 46 H 2.769922 4.798400 4.201920 8.595195 5.103468 47 H 2.685974 4.466567 4.389346 9.435874 5.581482 48 H 3.436686 5.699911 5.408048 10.257106 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082729 9.042483 7.942125 6.732811 27 C 8.717597 9.627884 9.390103 8.176947 7.091267 28 C 10.097770 11.009904 10.750467 9.516770 8.453460 29 C 10.848431 11.859599 11.726858 10.548772 9.404954 30 C 10.320829 11.430481 11.459389 10.376046 9.145168 31 C 8.966039 10.097987 10.185430 9.152704 7.891698 32 H 7.855164 8.292081 8.021405 7.269310 6.775132 33 H 9.084513 10.038657 10.092012 9.194030 8.147686 34 H 5.126728 6.014296 5.856830 4.743242 3.560510 35 H 6.797682 8.066562 8.396304 7.543767 6.170800 36 H 2.929188 4.245966 5.260077 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282458 9.078480 8.709043 7.443250 6.458469 42 H 11.925485 12.926095 12.765307 11.566971 10.444335 43 H 11.040959 12.202754 12.315646 11.279292 10.015953 44 H 7.088945 8.242582 8.555233 7.784576 6.554352 45 H 5.413274 6.510768 6.810499 6.097361 4.912109 46 H 6.457248 7.444831 7.323620 6.168236 4.937926 47 H 6.777346 7.933145 8.086301 7.122050 5.809945 48 H 7.837636 8.941632 8.944134 7.835765 6.553187 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649886 6.484464 7.252512 7.258341 33 H 3.142397 3.628085 4.034500 4.052569 3.612980 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308598 8.324097 9.605185 10.027072 9.207992 37 H 8.336848 9.153566 10.518950 11.155262 10.503647 38 H 10.057948 10.648554 12.032156 12.851692 12.376176 39 H 8.168857 8.220428 9.508641 10.633640 10.601883 40 H 5.918542 6.160984 7.501516 8.502988 8.335544 41 H 2.144780 1.081309 2.144853 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024024 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319331 3.650758 4.733171 5.439841 5.223308 47 H 4.010576 4.727227 5.639679 5.964332 5.413317 48 H 2.673700 3.195873 3.932203 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949129 4.921885 0.000000 35 H 2.822891 7.125383 4.809195 3.502663 0.000000 36 H 7.853020 8.730470 8.587297 5.259497 5.208006 37 H 9.127636 8.313554 9.264176 5.654053 6.806383 38 H 11.028598 9.041852 10.877323 7.036110 8.933877 39 H 9.453486 7.321788 9.464062 5.025926 8.083235 40 H 7.140025 6.421507 7.561733 2.777102 5.630789 41 H 3.363077 5.298589 4.172485 3.177006 4.518752 42 H 3.383904 8.037445 4.816942 6.932150 6.048098 43 H 2.131886 8.047875 4.133097 6.555889 4.557093 44 H 2.787654 5.156053 2.701679 3.637425 2.575941 45 H 4.093570 4.586327 3.795193 2.552130 3.022846 46 H 4.244913 7.387751 6.231202 2.675514 3.059592 47 H 4.434744 8.578290 6.847059 3.910607 2.518632 48 H 3.076741 7.890724 5.746371 3.774055 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710021 2.458075 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829814 10.121376 7.384036 5.482514 42 H 11.088495 12.237653 13.923279 11.611192 9.522263 43 H 9.710560 11.139570 13.116398 11.558335 9.249067 44 H 6.064567 7.097559 9.047561 8.299471 6.114809 45 H 4.854262 5.511620 7.327035 6.669272 4.602884 46 H 5.806710 6.889492 8.470134 6.394078 4.056528 47 H 5.354199 6.961433 8.863241 7.540274 5.150430 48 H 6.693284 8.112033 9.929967 8.103299 5.716650 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954648 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771510 0.000000 46 H 3.491732 6.394769 6.057135 4.763915 4.402877 47 H 4.895608 6.878815 5.992314 4.923309 4.823437 48 H 3.557418 5.140407 4.555968 4.423724 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988958371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000039 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000003 -0.000000510 -0.000000507 2 9 0.000000215 0.000000036 -0.000000005 3 9 0.000000646 0.000000869 0.000000384 4 8 0.000000029 0.000000106 0.000000151 5 7 0.000000142 -0.000000268 0.000000272 6 7 -0.000000652 0.000000397 0.000000719 7 7 -0.000000128 0.000000332 0.000000644 8 7 0.000000067 -0.000000260 -0.000000095 9 7 -0.000000387 -0.000000376 -0.000000012 10 6 -0.000000534 0.000000138 0.000000543 11 6 -0.000000322 0.000000639 0.000000911 12 6 -0.000000166 -0.000000097 0.000000189 13 6 0.000000121 0.000000118 -0.000000192 14 6 0.000000116 -0.000000023 -0.000000279 15 6 0.000000540 0.000000093 -0.000000355 16 6 0.000000069 -0.000000270 -0.000000455 17 6 -0.000000249 -0.000000723 -0.000000430 18 6 -0.000000126 -0.000000275 -0.000000338 19 6 -0.000000295 -0.000000430 -0.000000031 20 6 -0.000000199 -0.000000435 -0.000000191 21 6 -0.000000413 -0.000000532 -0.000000433 22 6 -0.000000384 -0.000000588 -0.000000196 23 6 -0.000000377 -0.000000333 -0.000000199 24 6 -0.000000065 -0.000000247 -0.000000108 25 6 -0.000000270 -0.000000135 -0.000000118 26 6 0.000000170 0.000000328 0.000000073 27 6 0.000000332 0.000000534 0.000000195 28 6 0.000000540 0.000000584 0.000000254 29 6 0.000000522 0.000000648 0.000000262 30 6 0.000000337 0.000000393 0.000000085 31 6 0.000000169 0.000000160 0.000000198 32 1 -0.000000483 0.000000310 0.000000827 33 1 -0.000000226 0.000000275 0.000000474 34 1 0.000000077 0.000000084 0.000000060 35 1 0.000000178 -0.000000105 -0.000000345 36 1 -0.000000265 -0.000000733 -0.000000573 37 1 -0.000000463 -0.000000689 -0.000000412 38 1 -0.000000545 -0.000000717 -0.000000272 39 1 -0.000000054 -0.000000036 0.000000003 40 1 0.000000040 -0.000000034 -0.000000171 41 1 0.000000378 0.000000518 0.000000186 42 1 0.000000597 0.000000745 0.000000242 43 1 0.000000362 0.000000365 0.000000059 44 1 -0.000000215 0.000000010 0.000000061 45 1 -0.000000224 -0.000000142 0.000000129 46 1 0.000000443 0.000000121 -0.000000332 47 1 0.000000426 -0.000000065 -0.000000552 48 1 0.000000523 0.000000221 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000061 Search for a local minimum. Step number 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 63 DE= -2.27D-12 DEPred=-6.59D-11 R= 3.45D-02 Trust test= 3.45D-02 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00273 0.00318 0.00364 0.00777 Eigenvalues --- 0.01003 0.01041 0.01302 0.01434 0.01648 Eigenvalues --- 0.01825 0.01939 0.02012 0.02123 0.02138 Eigenvalues --- 0.02177 0.02189 0.02221 0.02225 0.02230 Eigenvalues --- 0.02236 0.02242 0.02247 0.02264 0.02273 Eigenvalues --- 0.02282 0.02298 0.02308 0.02321 0.02340 Eigenvalues --- 0.02512 0.02546 0.02762 0.03293 0.03660 Eigenvalues --- 0.04125 0.04738 0.05001 0.05115 0.05397 Eigenvalues --- 0.05578 0.05644 0.05989 0.06586 0.06663 Eigenvalues --- 0.07281 0.08297 0.08876 0.09453 0.12575 Eigenvalues --- 0.15157 0.15678 0.15847 0.15932 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16019 0.16049 0.16655 0.17140 0.17638 Eigenvalues --- 0.18813 0.19439 0.21121 0.21617 0.22033 Eigenvalues --- 0.22518 0.23035 0.23267 0.23579 0.23763 Eigenvalues --- 0.24010 0.24631 0.24903 0.24993 0.25108 Eigenvalues --- 0.25140 0.25322 0.25809 0.25934 0.26425 Eigenvalues --- 0.27822 0.29033 0.29559 0.30342 0.31092 Eigenvalues --- 0.32687 0.33471 0.34203 0.34498 0.34598 Eigenvalues --- 0.34729 0.34906 0.34982 0.35104 0.35473 Eigenvalues --- 0.35532 0.35554 0.35573 0.35590 0.35656 Eigenvalues --- 0.35831 0.35934 0.36061 0.36209 0.37043 Eigenvalues --- 0.39378 0.39660 0.40263 0.42322 0.42820 Eigenvalues --- 0.43422 0.44109 0.45438 0.46098 0.46721 Eigenvalues --- 0.47128 0.47240 0.47361 0.47675 0.48137 Eigenvalues --- 0.48442 0.48835 0.50068 0.51848 0.52358 Eigenvalues --- 0.53075 0.53948 0.55530 0.59550 0.61945 Eigenvalues --- 0.65914 0.76603 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.38307322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89639 0.10361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.724799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928283 6.666315 2 9 0 -2.012124 10.806871 2.820631 3 9 0 2.347925 9.408350 -0.072978 4 8 0 1.087457 8.426223 4.446919 5 7 0 1.127606 11.186076 5.097257 6 7 0 2.117636 10.906755 5.974747 7 7 0 2.737441 12.579362 4.591094 8 7 0 -0.487015 7.382613 6.488842 9 7 0 3.761074 4.252788 12.000354 10 6 0 3.055613 11.765429 5.631110 11 6 0 1.519811 12.182358 4.282823 12 6 0 -0.105036 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346580 8.331814 4.367058 15 6 0 -1.353534 7.107230 3.441432 16 6 0 -1.470724 7.876729 5.798016 17 6 0 -2.190358 7.236010 8.031302 18 6 0 -0.870746 7.018996 7.765151 19 6 0 2.981808 4.724014 11.286730 20 6 0 0.123780 6.437850 8.684453 21 6 0 -0.112250 6.381132 10.061845 22 6 0 0.818505 5.818568 10.917106 23 6 0 2.013411 5.306773 10.403151 24 6 0 2.264228 5.366827 9.030209 25 6 0 1.324732 5.928571 8.182371 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168249 9.311370 1.951943 28 6 0 1.265857 9.754699 0.644583 29 6 0 0.293963 10.539147 0.050135 30 6 0 -0.818773 10.888940 0.804417 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001394 11.812060 6.152070 33 1 0 0.892607 12.581561 3.498826 34 1 0 0.947409 8.008157 5.317032 35 1 0 -2.208155 8.960410 4.132008 36 1 0 -2.740280 7.011978 8.932402 37 1 0 -1.024507 6.795771 10.475519 38 1 0 0.629845 5.780423 11.983604 39 1 0 3.192053 4.971350 8.633548 40 1 0 1.514440 5.970900 7.117125 41 1 0 1.950688 8.702579 2.383675 42 1 0 0.410666 10.865269 -0.976102 43 1 0 -1.614029 11.500582 0.395479 44 1 0 -0.926985 11.085915 4.822158 45 1 0 -0.255370 10.104993 6.135540 46 1 0 -0.463342 6.500798 3.615252 47 1 0 -2.237218 6.493054 3.627214 48 1 0 -1.365150 7.414046 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467668 3.896758 5.601859 2.835726 0.000000 6 N 5.938913 5.197435 6.234839 3.090076 1.352097 7 N 7.652160 5.369788 5.653371 4.471219 2.188382 8 N 2.551974 5.244737 7.429534 2.781642 4.360027 9 N 9.344392 12.670956 13.203869 9.034388 10.132047 10 C 7.221307 5.873634 6.212347 4.052931 2.082753 11 C 6.630937 4.062577 5.230095 3.784496 1.345253 12 C 4.112743 3.000596 5.820745 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701183 3.808736 5.598842 2.951132 5.053197 16 C 1.736481 4.212322 7.169136 2.944774 4.265460 17 C 1.719293 6.319328 9.539100 5.000847 5.934687 18 C 2.540949 6.332378 8.803699 4.101890 5.336255 19 C 8.190420 11.559210 12.303974 8.004870 9.138155 20 C 3.986013 7.618059 9.511218 4.779016 6.035004 21 C 4.702220 8.696658 10.859611 6.095005 7.019391 22 C 6.074580 9.922123 11.662230 6.981083 7.923151 23 C 6.760693 10.195617 11.255403 6.787125 7.968900 24 C 6.291610 9.297318 9.960368 5.634824 7.115032 25 C 4.977279 7.980017 9.017015 4.499796 6.099028 26 C 5.267773 2.371652 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648569 3.661854 28 C 7.587517 4.072764 1.343772 4.031679 4.679130 29 C 7.827368 3.614604 2.347897 4.942245 5.156251 30 C 6.911643 2.344343 3.604157 4.792339 4.722834 31 C 5.598158 1.358265 4.058460 3.679462 3.693623 32 H 7.999958 6.947754 6.874809 4.781471 3.124604 33 H 6.828900 3.470869 4.994498 4.266578 2.134850 34 H 4.147481 4.777410 5.742316 0.975443 3.190602 35 H 2.841473 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230848 10.617405 6.063927 6.862358 37 H 4.426257 8.698368 11.378472 6.592630 7.268566 38 H 6.772887 10.779854 12.707274 8.000706 8.768730 39 H 7.115425 9.743037 9.808319 5.821798 7.442453 40 H 4.917059 7.367708 8.013010 3.652523 5.606029 41 H 6.571878 4.508087 2.586707 2.253556 3.769449 42 H 8.859231 4.504276 2.586739 5.984659 6.123937 43 H 7.343926 2.553640 4.504883 5.758808 5.451806 44 H 4.190509 2.293796 6.123856 3.357491 2.075345 45 H 3.522613 3.816732 6.768172 2.733660 2.039458 46 H 4.200989 4.644611 5.473584 2.608430 5.165199 47 H 3.440689 4.394344 6.573729 3.932241 5.958819 48 H 4.593711 3.480177 4.883791 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403496 0.000000 9 N 9.126014 11.192712 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874448 0.000000 11 C 2.201627 1.317294 5.650789 11.289891 2.085760 12 C 2.433804 3.601489 3.366870 10.030840 3.471661 13 C 3.305597 4.410694 2.974059 10.015585 4.294545 14 C 4.606059 5.896701 2.478266 10.049567 5.724233 15 C 5.736122 6.928349 3.180158 10.371220 6.777469 16 C 4.699853 6.424956 1.299644 8.886713 5.969721 17 C 6.021843 8.041743 2.302618 7.750647 7.334628 18 C 5.220215 7.349239 1.381460 6.858762 6.519130 19 C 8.196967 10.324619 6.490040 1.156965 9.031779 20 C 5.593664 7.829749 2.467054 5.385129 6.804531 21 C 6.492922 8.744593 3.729580 4.826003 7.658814 22 C 7.211402 9.455638 4.874438 3.504826 8.265082 23 C 7.140128 9.337814 5.087540 2.591576 8.097704 24 C 6.328361 8.482354 4.253385 3.507619 7.288503 25 C 5.503147 7.689346 2.874840 4.829183 6.601045 26 C 4.050948 4.386437 4.434768 11.359017 4.682195 27 C 4.430523 4.484110 5.200332 11.544807 4.808411 28 C 5.519366 5.071412 6.546351 12.862763 5.666719 29 C 6.209826 5.545572 7.213222 13.940836 6.346476 30 C 5.946017 5.462884 6.687083 13.797193 6.251085 31 C 4.933673 4.903658 5.360350 12.570270 5.468114 32 H 2.097514 2.150111 6.315000 9.560480 1.080776 33 H 3.230457 2.143937 6.154073 12.242244 3.145044 34 H 3.194353 4.962571 1.954998 8.166168 4.319753 35 H 5.088851 6.145444 3.317594 10.940945 6.150015 36 H 6.893211 8.935778 3.344482 7.700199 8.190617 37 H 6.857857 9.068000 4.065325 5.629713 8.050663 38 H 8.037361 10.262394 5.831535 3.484041 9.058633 39 H 6.591862 8.627280 4.893822 3.489341 7.429184 40 H 5.102112 7.179717 2.528537 5.643155 6.177380 41 H 4.216878 4.530024 4.953494 10.749821 4.598667 42 H 7.157496 6.272612 8.286139 14.944515 7.173651 43 H 6.738410 6.140214 7.440222 14.700183 7.020507 44 H 3.260410 3.963810 4.084832 10.963395 4.120344 45 H 2.509946 4.179082 2.754965 9.207398 3.738195 46 H 5.625044 6.938747 3.005940 9.654490 6.645530 47 H 6.629964 7.919561 3.470366 10.540767 7.734830 48 H 6.094976 6.952542 4.187810 11.337939 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975876 2.527189 1.506703 2.481804 17 C 7.230685 4.806018 4.827235 3.916559 4.667309 18 C 6.670958 4.391137 4.280518 3.673819 4.351484 19 C 10.335330 8.959391 8.936853 8.923734 9.274892 20 C 7.370388 5.364961 5.292839 4.938518 5.488150 21 C 8.349547 6.398526 6.529765 6.144863 6.774797 22 C 9.219727 7.474807 7.595529 7.342148 7.890762 23 C 9.218228 7.666768 7.632419 7.541541 7.939994 24 C 8.339262 6.828860 6.607392 6.601066 6.881253 25 C 7.372543 5.635400 5.354637 5.241002 5.571252 26 C 3.312728 2.514789 1.525449 2.537097 3.000093 27 C 3.714723 3.580272 2.535294 3.621695 3.665543 28 C 4.381188 4.715812 3.805695 4.765107 4.657538 29 C 4.703031 5.072919 4.347160 5.118547 5.098352 30 C 4.386481 4.384754 3.844005 4.417000 4.641244 31 C 3.696646 3.103813 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221268 6.625648 7.626155 33 H 1.080463 2.866003 3.582467 4.881407 5.917495 34 H 4.338339 2.647763 1.931232 2.503915 3.102239 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154740 5.766988 5.886574 4.952447 5.664176 37 H 8.592924 6.547762 6.816088 6.306858 7.048663 38 H 10.053797 8.333380 8.555015 8.272100 8.869212 39 H 8.586259 7.286633 6.950387 7.077772 7.223740 40 H 6.827555 5.151492 4.641242 4.617599 4.798671 41 H 3.987641 3.823205 2.730369 3.865650 3.818622 42 H 5.533644 6.119654 5.429922 6.168927 6.062166 43 H 5.039565 5.061269 4.689257 5.087834 5.352310 44 H 2.734937 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767873 10.308127 6.777408 27 C 4.880026 7.248860 6.573117 10.557987 7.394236 28 C 6.129724 8.535387 7.921592 11.895696 8.771849 29 C 6.575768 8.987858 8.559759 12.934503 9.560389 30 C 5.868091 8.212979 7.964357 12.740865 9.099207 31 C 4.528527 6.854999 6.612109 11.494058 7.768916 32 H 6.749538 7.925247 7.022339 8.811622 7.094433 33 H 5.745176 7.656561 7.228628 11.258653 8.076323 34 H 2.469005 4.220077 3.205840 7.110673 3.805752 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821474 2.743577 2.723888 4.582663 2.157449 38 H 6.860641 5.068824 4.645556 2.670836 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684689 4.592766 2.146740 41 H 4.903653 7.155052 6.305174 9.805946 6.940201 42 H 7.639350 10.053366 9.635628 13.953595 10.630647 43 H 6.506938 8.764960 8.657317 13.625819 9.867032 44 H 3.398062 5.168799 5.020379 9.876394 6.133998 45 H 2.560502 3.945777 3.543684 8.122131 4.482036 46 H 2.769921 4.798397 4.201924 8.595208 5.103476 47 H 2.685973 4.466561 4.389348 9.435885 5.581489 48 H 3.436685 5.699909 5.408051 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040915 9.082728 9.042481 7.942123 6.732809 27 C 8.717597 9.627884 9.390102 8.176946 7.091266 28 C 10.097770 11.009904 10.750467 9.516769 8.453459 29 C 10.848430 11.859599 11.726857 10.548771 9.404954 30 C 10.320828 11.430479 11.459387 10.376044 9.145167 31 C 8.966038 10.097985 10.185428 9.152702 7.891697 32 H 7.855150 8.292062 8.021379 7.269282 6.775108 33 H 9.084507 10.038648 10.091999 9.194016 8.147675 34 H 5.126728 6.014295 5.856829 4.743239 3.560508 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929189 4.245966 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282459 9.078480 8.709043 7.443250 6.458468 42 H 11.925485 12.926094 12.765307 11.566971 10.444334 43 H 11.040957 12.202752 12.315644 11.279290 10.015952 44 H 7.088942 8.242578 8.555227 7.784569 6.554347 45 H 5.413270 6.510762 6.810491 6.097352 4.912101 46 H 6.457255 7.444840 7.323631 6.168248 4.937937 47 H 6.777351 7.933152 8.086311 7.122062 5.809955 48 H 7.837640 8.941638 8.944143 7.835775 6.553196 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656157 5.649887 6.484467 7.252515 7.258344 33 H 3.142395 3.628081 4.034497 4.052567 3.612981 34 H 3.201414 3.615378 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308601 8.324098 9.605186 10.027074 9.207995 37 H 8.336847 9.153565 10.518950 11.155261 10.503646 38 H 10.057946 10.648554 12.032156 12.851691 12.376174 39 H 8.168854 8.220426 9.508640 10.633639 10.601882 40 H 5.918540 6.160982 7.501515 8.502987 8.335544 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460244 4.489879 5.708541 6.125554 5.417829 46 H 3.319328 3.650754 4.733168 5.439838 5.223306 47 H 4.010575 4.727225 5.639677 5.964331 5.413316 48 H 2.673698 3.195871 3.932201 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949120 4.921880 0.000000 35 H 2.822892 7.125381 4.809197 3.502664 0.000000 36 H 7.853023 8.730475 8.587308 5.259498 5.208006 37 H 9.127634 8.313545 9.264174 5.654053 6.806380 38 H 11.028596 9.041835 10.877315 7.036109 8.933875 39 H 9.453484 7.321754 9.464045 5.025923 8.083236 40 H 7.140024 6.421481 7.561720 2.777098 5.630791 41 H 3.363077 5.298591 4.172481 3.177007 4.518752 42 H 3.383904 8.037448 4.816940 6.932151 6.048098 43 H 2.131886 8.047878 4.133098 6.555889 4.557094 44 H 2.787652 5.156053 2.701681 3.637424 2.575941 45 H 4.093569 4.586326 3.795194 2.552128 3.022844 46 H 4.244911 7.387748 6.231199 2.675519 3.059592 47 H 4.434743 8.578287 6.847059 3.910610 2.518632 48 H 3.076738 7.890722 5.746369 3.774059 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317721 0.000000 38 H 4.710022 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829815 10.121376 7.384035 5.482512 42 H 11.088497 12.237652 13.923278 11.611191 9.522262 43 H 9.710564 11.139568 13.116396 11.558334 9.249066 44 H 6.064578 7.097558 9.047557 8.299463 6.114803 45 H 4.854272 5.511618 7.327030 6.669262 4.602876 46 H 5.806706 6.889497 8.470143 6.394092 4.056541 47 H 5.354192 6.961435 8.863247 7.540288 5.150443 48 H 6.693280 8.112035 9.929972 8.103310 5.716660 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491728 6.394765 6.057133 4.763915 4.402877 47 H 4.895605 6.878813 5.992313 4.923309 4.823436 48 H 3.557417 5.140405 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990438444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1287 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3249 488. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000018 -0.000000453 -0.000000514 2 9 0.000000096 0.000000014 -0.000000004 3 9 0.000000592 0.000000875 0.000000409 4 8 0.000000031 0.000000226 0.000000136 5 7 -0.000000305 0.000000320 0.000000686 6 7 -0.000000258 -0.000000197 0.000000060 7 7 -0.000000585 0.000000625 0.000001024 8 7 -0.000000026 -0.000000259 -0.000000221 9 7 -0.000000460 -0.000000363 -0.000000085 10 6 -0.000000369 0.000000321 0.000000871 11 6 0.000000026 -0.000000014 0.000000191 12 6 -0.000000240 0.000000098 0.000000308 13 6 0.000000301 0.000000120 -0.000000055 14 6 0.000000083 -0.000000152 -0.000000233 15 6 0.000000541 0.000000050 -0.000000409 16 6 0.000000067 -0.000000214 -0.000000269 17 6 -0.000000282 -0.000000548 -0.000000370 18 6 -0.000000093 -0.000000368 -0.000000563 19 6 -0.000000190 -0.000000464 0.000000074 20 6 -0.000000189 -0.000000425 -0.000000167 21 6 -0.000000367 -0.000000526 -0.000000323 22 6 -0.000000446 -0.000000582 -0.000000226 23 6 -0.000000408 -0.000000320 -0.000000191 24 6 -0.000000069 -0.000000216 -0.000000122 25 6 -0.000000174 -0.000000202 -0.000000196 26 6 0.000000165 0.000000338 0.000000097 27 6 0.000000347 0.000000547 0.000000191 28 6 0.000000586 0.000000628 0.000000184 29 6 0.000000449 0.000000622 0.000000295 30 6 0.000000366 0.000000385 0.000000094 31 6 0.000000316 0.000000205 0.000000063 32 1 -0.000000447 0.000000339 0.000000886 33 1 -0.000000197 0.000000223 0.000000533 34 1 0.000000068 0.000000084 0.000000036 35 1 0.000000140 -0.000000133 -0.000000313 36 1 -0.000000286 -0.000000731 -0.000000537 37 1 -0.000000493 -0.000000700 -0.000000410 38 1 -0.000000548 -0.000000732 -0.000000284 39 1 -0.000000037 -0.000000054 -0.000000005 40 1 0.000000038 -0.000000028 -0.000000152 41 1 0.000000398 0.000000526 0.000000224 42 1 0.000000600 0.000000732 0.000000265 43 1 0.000000361 0.000000345 0.000000065 44 1 -0.000000204 -0.000000058 0.000000086 45 1 -0.000000252 -0.000000131 0.000000108 46 1 0.000000419 0.000000135 -0.000000346 47 1 0.000000430 -0.000000076 -0.000000565 48 1 0.000000524 0.000000190 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001024 RMS 0.000000371 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 0.000000060 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 64 DE= 7.28D-12 DEPred=-5.72D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00191 0.00284 0.00318 0.00385 0.00785 Eigenvalues --- 0.01005 0.01086 0.01436 0.01500 0.01660 Eigenvalues --- 0.01823 0.01939 0.01988 0.02123 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02225 0.02231 Eigenvalues --- 0.02238 0.02243 0.02250 0.02264 0.02276 Eigenvalues --- 0.02289 0.02300 0.02308 0.02330 0.02391 Eigenvalues --- 0.02513 0.02586 0.02790 0.03283 0.03650 Eigenvalues --- 0.04286 0.04782 0.04967 0.05138 0.05443 Eigenvalues --- 0.05559 0.05642 0.05997 0.06588 0.06802 Eigenvalues --- 0.07276 0.08282 0.08884 0.09535 0.12718 Eigenvalues --- 0.15513 0.15578 0.15816 0.15953 0.15994 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16019 0.16049 0.16637 0.17028 0.17593 Eigenvalues --- 0.19244 0.19365 0.21190 0.21889 0.22029 Eigenvalues --- 0.22466 0.23027 0.23335 0.23590 0.23748 Eigenvalues --- 0.24071 0.24629 0.24937 0.24992 0.25099 Eigenvalues --- 0.25276 0.25321 0.25848 0.26027 0.26576 Eigenvalues --- 0.27900 0.29011 0.29542 0.30428 0.31091 Eigenvalues --- 0.32796 0.33820 0.34195 0.34561 0.34627 Eigenvalues --- 0.34728 0.34936 0.35033 0.35104 0.35474 Eigenvalues --- 0.35531 0.35539 0.35566 0.35590 0.35651 Eigenvalues --- 0.35825 0.35961 0.36069 0.36247 0.37052 Eigenvalues --- 0.39492 0.39723 0.40279 0.42367 0.42818 Eigenvalues --- 0.43431 0.44244 0.45904 0.46098 0.46723 Eigenvalues --- 0.47132 0.47247 0.47382 0.47792 0.48139 Eigenvalues --- 0.48427 0.48817 0.50160 0.51843 0.52349 Eigenvalues --- 0.53077 0.53938 0.55536 0.59588 0.62069 Eigenvalues --- 0.66311 0.75471 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.66383805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90686674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 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-0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.033448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928334 6.666334 2 9 0 -2.012126 10.806852 2.820623 3 9 0 2.347940 9.408354 -0.072971 4 8 0 1.087466 8.426232 4.446927 5 7 0 1.127594 11.186095 5.097246 6 7 0 2.117636 10.906783 5.974724 7 7 0 2.737400 12.579415 4.591084 8 7 0 -0.487012 7.382606 6.488844 9 7 0 3.761052 4.252720 12.000341 10 6 0 3.055595 11.765479 5.631091 11 6 0 1.519778 12.182387 4.282814 12 6 0 -0.105039 10.428602 5.106126 13 6 0 -0.056467 9.192657 4.168626 14 6 0 -1.346570 8.331810 4.367061 15 6 0 -1.353513 7.107220 3.441444 16 6 0 -1.470716 7.876738 5.798022 17 6 0 -2.190344 7.236056 8.031321 18 6 0 -0.870740 7.019009 7.765159 19 6 0 2.981791 4.723960 11.286721 20 6 0 0.123780 6.437847 8.684457 21 6 0 -0.112242 6.381137 10.061851 22 6 0 0.818508 5.818557 10.917108 23 6 0 2.013400 5.306737 10.403147 24 6 0 2.264210 5.366783 9.030203 25 6 0 1.324719 5.928543 8.182369 26 6 0 0.058024 9.654067 2.719148 27 6 0 1.168261 9.311374 1.951947 28 6 0 1.265867 9.754698 0.644586 29 6 0 0.293968 10.539135 0.050132 30 6 0 -0.818772 10.888922 0.804410 31 6 0 -0.913277 10.444052 2.109434 32 1 0 4.001378 11.812124 6.152046 33 1 0 0.892562 12.581584 3.498823 34 1 0 0.947416 8.008160 5.317037 35 1 0 -2.208147 8.960401 4.132002 36 1 0 -2.740264 7.012045 8.932428 37 1 0 -1.024488 6.795795 10.475529 38 1 0 0.629854 5.780418 11.983607 39 1 0 3.192024 4.971286 8.633537 40 1 0 1.514421 5.970865 7.117122 41 1 0 1.950704 8.702591 2.383684 42 1 0 0.410671 10.865252 -0.976106 43 1 0 -1.614032 11.500555 0.395468 44 1 0 -0.926996 11.085911 4.822153 45 1 0 -0.255366 10.105002 6.135539 46 1 0 -0.463320 6.500792 3.615274 47 1 0 -2.237196 6.493041 3.627226 48 1 0 -1.365124 7.414028 2.394266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898963 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654690 4.233165 4.794042 0.000000 5 N 5.467637 3.896752 5.601853 2.835731 0.000000 6 N 5.938892 5.197430 6.234817 3.090072 1.352097 7 N 7.652126 5.369777 5.653381 4.471240 2.188382 8 N 2.551974 5.244738 7.429537 2.781647 4.360049 9 N 9.344392 12.670969 13.203875 9.034397 10.132103 10 C 7.221282 5.873626 6.212337 4.052943 2.082753 11 C 6.630899 4.062566 5.230103 3.784512 1.345253 12 C 4.112710 3.000597 5.820744 2.422003 1.446810 13 C 4.043127 2.871819 4.880455 1.404792 2.497625 14 C 2.845481 2.993370 5.875562 2.437176 3.847285 15 C 3.701203 3.808736 5.598847 2.951130 5.053197 16 C 1.736481 4.212315 7.169138 2.944775 4.265460 17 C 1.719293 6.319313 9.539101 5.000844 5.934671 18 C 2.540948 6.332374 8.803701 4.101891 5.336263 19 C 8.190420 11.559221 12.303980 8.004878 9.138207 20 C 3.986013 7.618061 9.511222 4.779019 6.035030 21 C 4.702220 8.696660 10.859611 6.095005 7.019410 22 C 6.074580 9.922129 11.662231 6.981085 7.923181 23 C 6.760693 10.195626 11.255409 6.787131 7.968945 24 C 6.291609 9.297327 9.960376 5.634835 7.115085 25 C 4.977278 7.980022 9.017023 4.499807 6.099074 26 C 5.267763 2.371651 3.619395 2.356385 3.024308 27 C 6.425999 3.620209 2.345494 2.648571 3.661849 28 C 7.587513 4.072764 1.343772 4.031680 4.679124 29 C 7.827361 3.614604 2.347897 4.942247 5.156243 30 C 6.911630 2.344343 3.604156 4.792339 4.722827 31 C 5.598143 1.358265 4.058460 3.679463 3.693617 32 H 7.999937 6.947746 6.874795 4.781483 3.124604 33 H 6.828856 3.470856 4.994520 4.266596 2.134850 34 H 4.147474 4.777410 5.742316 0.975443 3.190617 35 H 2.841471 2.273219 6.216140 3.353443 4.124630 36 H 2.455448 7.230830 10.617407 6.063923 6.862335 37 H 4.426257 8.698367 11.378471 6.592626 7.268571 38 H 6.772887 10.779860 12.707274 8.000705 8.768754 39 H 7.115424 9.743048 9.808330 5.821814 7.442518 40 H 4.917058 7.367713 8.013022 3.652541 5.606082 41 H 6.571878 4.508087 2.586707 2.253558 3.769446 42 H 8.859223 4.504276 2.586739 5.984660 6.123930 43 H 7.343910 2.553640 4.504882 5.758809 5.451799 44 H 4.190465 2.293797 6.123858 3.357491 2.075344 45 H 3.522580 3.816735 6.768170 2.733657 2.039459 46 H 4.201008 4.644612 5.473596 2.608429 5.165202 47 H 3.440722 4.394340 6.573734 3.932241 5.958819 48 H 4.593730 3.480179 4.883793 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412293 6.403526 0.000000 9 N 9.126085 11.192801 7.630127 0.000000 10 C 1.317273 1.358438 5.700471 9.874541 0.000000 11 C 2.201627 1.317294 5.650812 11.289958 2.085760 12 C 2.433804 3.601489 3.366883 10.030871 3.471661 13 C 3.305592 4.410702 2.974065 10.015597 4.294548 14 C 4.606060 5.896706 2.478264 10.049565 5.724238 15 C 5.736119 6.928359 3.180143 10.371194 6.777475 16 C 4.699859 6.424960 1.299644 8.886713 5.969729 17 C 6.021837 8.041727 2.302619 7.750648 7.334620 18 C 5.220234 7.349255 1.381459 6.858762 6.519151 19 C 8.197034 10.324701 6.490040 1.156965 9.031865 20 C 5.593702 7.829787 2.467053 5.385129 6.804575 21 C 6.492953 8.744621 3.729580 4.826004 7.658848 22 C 7.211445 9.455682 4.874438 3.504826 8.265133 23 C 7.140189 9.337885 5.087539 2.591577 8.097780 24 C 6.328431 8.482437 4.253383 3.507619 7.288591 25 C 5.503207 7.689415 2.874838 4.829183 6.601119 26 C 4.050935 4.386441 4.434772 11.359028 4.682190 27 C 4.430505 4.484120 5.200337 11.544815 4.808405 28 C 5.519346 5.071418 6.546354 12.862771 5.666709 29 C 6.209808 5.545570 7.213225 13.940845 6.346463 30 C 5.946003 5.462876 6.687085 13.797204 6.251072 31 C 4.933662 4.903652 5.360353 12.570282 5.468105 32 H 2.097515 2.150111 6.315038 9.560591 1.080776 33 H 3.230457 2.143937 6.154090 12.242304 3.145044 34 H 3.194367 4.962602 1.955002 8.166176 4.319779 35 H 5.088853 6.145442 3.317596 10.940948 6.150016 36 H 6.893199 8.935753 3.344482 7.700200 8.190600 37 H 6.857873 9.068007 4.065327 5.629714 8.050678 38 H 8.037399 10.262432 5.831536 3.484042 9.058677 39 H 6.591943 8.627383 4.893820 3.489340 7.429290 40 H 5.102178 7.179796 2.528533 5.643155 6.177463 41 H 4.216858 4.530041 4.953500 10.749828 4.598665 42 H 7.157477 6.272609 8.286141 14.944524 7.173637 43 H 6.738398 6.140203 7.440223 14.700194 7.020494 44 H 3.260413 3.963804 4.084839 10.963424 4.120342 45 H 2.509951 4.179080 2.754982 9.207428 3.738196 46 H 5.625041 6.938765 3.005921 9.654454 6.645540 47 H 6.629964 7.919569 3.470350 10.540734 7.734837 48 H 6.094968 6.952548 4.187797 11.337911 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801041 2.546400 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481805 17 C 7.230664 4.805997 4.827228 3.916559 4.667318 18 C 6.670966 4.391136 4.280518 3.673817 4.351478 19 C 10.335392 8.959420 8.936864 8.923732 9.274867 20 C 7.370415 5.364973 5.292844 4.938516 5.488136 21 C 8.349566 6.398533 6.529767 6.144862 6.774787 22 C 9.219760 7.474822 7.595534 7.342147 7.890746 23 C 9.218281 7.666792 7.632429 7.541538 7.939971 24 C 8.339325 6.828889 6.607404 6.601062 6.881226 25 C 7.372595 5.635425 5.354647 5.240998 5.571227 26 C 3.312730 2.514788 1.525449 2.537097 3.000096 27 C 3.714731 3.580270 2.535294 3.621697 3.665548 28 C 4.381193 4.715811 3.805695 4.765108 4.657543 29 C 4.703029 5.072918 4.347160 5.118546 5.098356 30 C 4.386475 4.384754 3.844005 4.416998 4.641247 31 C 3.696640 3.103813 2.557417 3.121888 3.619738 32 H 3.128812 4.457661 5.221271 6.625655 7.626162 33 H 1.080463 2.866001 3.582474 4.881406 5.917501 34 H 4.338362 2.647769 1.931233 2.503912 3.102228 35 H 4.929642 2.743646 2.164489 1.092105 2.154425 36 H 8.154711 5.766962 5.886565 4.952448 5.664189 37 H 8.592927 6.547760 6.816087 6.306859 7.048659 38 H 10.053825 8.333392 8.555018 8.272100 8.869199 39 H 8.586337 7.286669 6.950403 7.077767 7.223708 40 H 6.827616 5.151521 4.641256 4.617593 4.798641 41 H 3.987653 3.823204 2.730369 3.865653 3.818627 42 H 5.533643 6.119654 5.429922 6.168926 6.062170 43 H 5.039556 5.061269 4.689256 5.087831 5.352311 44 H 2.734931 1.090096 2.183879 2.822804 4.232996 45 H 3.301402 1.089498 2.177311 2.731749 4.177413 46 H 6.054652 4.216479 2.778104 2.167473 1.091062 47 H 6.849329 4.714009 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933052 3.762725 2.453573 2.418296 25 C 4.158730 3.753409 2.486608 3.719397 1.397762 26 C 3.869807 6.254687 5.767873 10.308136 6.777411 27 C 4.880028 7.248859 6.573119 10.557995 7.394240 28 C 6.129725 8.535385 7.921594 11.895703 8.771852 29 C 6.575766 8.987853 8.559759 12.934511 9.560392 30 C 5.868087 8.212970 7.964355 12.740874 9.099209 31 C 4.528523 6.854989 6.612107 11.494068 7.768918 32 H 6.749549 7.925244 7.022366 8.811725 7.094485 33 H 5.745170 7.656534 7.228631 11.258707 8.076344 34 H 2.469004 4.220074 3.205841 7.110681 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204015 6.596965 2.931542 37 H 4.821476 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068823 4.645556 2.670836 3.401869 39 H 6.182471 5.870412 4.631771 2.672967 3.401105 40 H 3.779341 4.020168 2.684688 4.592767 2.146740 41 H 4.903657 7.155055 6.305178 9.805953 6.940206 42 H 7.639348 10.053362 9.635627 13.953603 10.630649 43 H 6.506933 8.764949 8.657314 13.625829 9.867033 44 H 3.398050 5.168771 5.020373 9.876420 6.134005 45 H 2.560499 3.945755 3.543685 8.122160 4.482049 46 H 2.769921 4.798405 4.201914 8.595174 5.103456 47 H 2.685975 4.466578 4.389343 9.435854 5.581473 48 H 3.436686 5.699917 5.408045 10.257090 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082732 9.042489 7.942133 6.732817 27 C 8.717598 9.627886 9.390109 8.176956 7.091275 28 C 10.097771 11.009906 10.750473 9.516778 8.453466 29 C 10.848431 11.859602 11.726864 10.548779 9.404960 30 C 10.320829 11.430483 11.459395 10.376052 9.145173 31 C 8.966040 10.097990 10.185436 9.152711 7.891704 32 H 7.855193 8.292124 8.021469 7.269385 6.775193 33 H 9.084520 10.038674 10.092044 9.194071 8.147719 34 H 5.126728 6.014297 5.856835 4.743250 3.560519 35 H 6.797685 8.066565 8.396306 7.543767 6.170800 36 H 2.929188 4.245966 5.260077 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078482 8.709049 7.443260 6.458479 42 H 11.925486 12.926097 12.765313 11.566978 10.444340 43 H 11.040959 12.202756 12.315652 11.279298 10.015958 44 H 7.088946 8.242589 8.555248 7.784594 6.554366 45 H 5.413278 6.510777 6.810516 6.097382 4.912128 46 H 6.457238 7.444817 7.323600 6.168213 4.937905 47 H 6.777341 7.933135 8.086284 7.122027 5.809925 48 H 7.837630 8.941623 8.944120 7.835748 6.553172 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656151 5.649879 6.484453 7.252499 7.258330 33 H 3.142405 3.628100 4.034515 4.052578 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759141 4.034346 4.986156 5.041294 4.089307 36 H 7.308593 8.324097 9.605183 10.027068 9.207985 37 H 8.336846 9.153564 10.518948 11.155260 10.503645 38 H 10.057949 10.648555 12.032157 12.851693 12.376178 39 H 8.168867 8.220439 9.508651 10.633650 10.601893 40 H 5.918550 6.160994 7.501525 8.502995 8.335550 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708540 6.125554 5.417831 46 H 3.319335 3.650765 4.733179 5.439847 5.223312 47 H 4.010576 4.727229 5.639681 5.964333 5.413316 48 H 2.673700 3.195873 3.932204 4.244271 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509083 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949147 4.921902 0.000000 35 H 2.822887 7.125384 4.809187 3.502662 0.000000 36 H 7.853012 8.730465 8.587272 5.259494 5.208005 37 H 9.127633 8.313567 9.264171 5.654049 6.806386 38 H 11.028600 9.041889 10.877336 7.036109 8.933881 39 H 9.453496 7.321879 9.464114 5.025937 8.083235 40 H 7.140031 6.421575 7.561772 2.777116 5.630787 41 H 3.363077 5.298586 4.172504 3.177008 4.518752 42 H 3.383904 8.037430 4.816950 6.932151 6.048093 43 H 2.131886 8.047863 4.133092 6.555889 4.557088 44 H 2.787654 5.156052 2.701672 3.637427 2.575937 45 H 4.093571 4.586328 3.795190 2.552132 3.022850 46 H 4.244916 7.387759 6.231213 2.675506 3.059592 47 H 4.434742 8.578296 6.847060 3.910601 2.518631 48 H 3.076741 7.890722 5.746375 3.774046 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829813 10.121376 7.384049 5.482527 42 H 11.088491 12.237651 13.923280 11.611202 9.522270 43 H 9.710551 11.139567 13.116400 11.558344 9.249071 44 H 6.064543 7.097553 9.047566 8.299494 6.114825 45 H 4.854244 5.511616 7.327042 6.669298 4.602906 46 H 5.806718 6.889487 8.470122 6.394051 4.056503 47 H 5.354214 6.961435 8.863234 7.540247 5.150405 48 H 6.693292 8.112032 9.929959 8.103277 5.716631 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183111 6.061515 1.771511 0.000000 46 H 3.491739 6.394775 6.057138 4.763913 4.402875 47 H 4.895611 6.878815 5.992311 4.923304 4.823438 48 H 3.557417 5.140408 4.555969 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984855147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000032 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 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3126 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000232 -0.000000512 -0.000000547 2 9 0.000000086 0.000000124 -0.000000050 3 9 0.000000602 0.000000851 0.000000418 4 8 0.000000088 0.000000190 0.000000103 5 7 0.000000299 -0.000000553 0.000000107 6 7 -0.000000870 0.000000651 0.000000990 7 7 0.000000031 0.000000065 0.000000448 8 7 0.000000120 -0.000000144 -0.000000136 9 7 -0.000000271 -0.000000432 0.000000107 10 6 -0.000000378 0.000000206 0.000000481 11 6 -0.000000579 0.000000999 0.000001073 12 6 -0.000000088 0.000000122 0.000000145 13 6 0.000000033 -0.000000136 0.000000024 14 6 -0.000000042 0.000000036 -0.000000362 15 6 0.000000429 -0.000000034 -0.000000440 16 6 0.000000149 -0.000000202 -0.000000334 17 6 -0.000000169 -0.000000714 -0.000000499 18 6 -0.000000174 -0.000000312 -0.000000348 19 6 -0.000000563 -0.000000266 -0.000000306 20 6 -0.000000243 -0.000000403 -0.000000251 21 6 -0.000000420 -0.000000553 -0.000000218 22 6 -0.000000478 -0.000000572 -0.000000123 23 6 -0.000000238 -0.000000406 -0.000000137 24 6 0.000000006 -0.000000256 -0.000000098 25 6 -0.000000097 -0.000000196 -0.000000201 26 6 0.000000268 0.000000251 0.000000062 27 6 0.000000244 0.000000541 0.000000292 28 6 0.000000657 0.000000641 0.000000101 29 6 0.000000430 0.000000587 0.000000333 30 6 0.000000299 0.000000444 0.000000122 31 6 0.000000289 0.000000177 -0.000000015 32 1 -0.000000471 0.000000262 0.000000842 33 1 -0.000000180 0.000000281 0.000000547 34 1 0.000000075 0.000000142 -0.000000030 35 1 0.000000200 -0.000000214 -0.000000230 36 1 -0.000000283 -0.000000747 -0.000000599 37 1 -0.000000448 -0.000000736 -0.000000416 38 1 -0.000000571 -0.000000718 -0.000000289 39 1 -0.000000041 -0.000000020 -0.000000022 40 1 0.000000057 -0.000000048 -0.000000117 41 1 0.000000408 0.000000475 0.000000236 42 1 0.000000616 0.000000749 0.000000246 43 1 0.000000376 0.000000373 0.000000081 44 1 -0.000000157 -0.000000095 0.000000203 45 1 -0.000000249 -0.000000171 0.000000029 46 1 0.000000481 0.000000101 -0.000000324 47 1 0.000000488 -0.000000027 -0.000000574 48 1 0.000000509 0.000000200 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000088 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 65 DE= 4.87D-11 DEPred=-2.03D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00260 0.00313 0.00353 0.00787 Eigenvalues --- 0.01002 0.01088 0.01430 0.01539 0.01662 Eigenvalues --- 0.01825 0.01939 0.02005 0.02123 0.02137 Eigenvalues --- 0.02177 0.02189 0.02221 0.02224 0.02231 Eigenvalues --- 0.02238 0.02244 0.02250 0.02264 0.02276 Eigenvalues --- 0.02294 0.02299 0.02315 0.02330 0.02399 Eigenvalues --- 0.02514 0.02597 0.02854 0.03294 0.03653 Eigenvalues --- 0.04344 0.04754 0.05009 0.05133 0.05460 Eigenvalues --- 0.05571 0.05641 0.05993 0.06587 0.06855 Eigenvalues --- 0.07328 0.08292 0.09019 0.09533 0.12716 Eigenvalues --- 0.15532 0.15726 0.15839 0.15973 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16021 0.16048 0.16646 0.17336 0.17585 Eigenvalues --- 0.19190 0.19443 0.21199 0.22029 0.22241 Eigenvalues --- 0.22658 0.23022 0.23346 0.23599 0.23762 Eigenvalues --- 0.24089 0.24627 0.24945 0.24995 0.25097 Eigenvalues --- 0.25330 0.25369 0.25850 0.26179 0.26797 Eigenvalues --- 0.27956 0.29028 0.29537 0.30420 0.31060 Eigenvalues --- 0.32803 0.33830 0.34215 0.34585 0.34705 Eigenvalues --- 0.34728 0.34957 0.35043 0.35123 0.35478 Eigenvalues --- 0.35533 0.35563 0.35568 0.35590 0.35656 Eigenvalues --- 0.35835 0.35966 0.36074 0.36249 0.37247 Eigenvalues --- 0.39460 0.39728 0.40472 0.42455 0.42820 Eigenvalues --- 0.43424 0.44261 0.46089 0.46111 0.46714 Eigenvalues --- 0.47134 0.47265 0.47378 0.47843 0.48137 Eigenvalues --- 0.48483 0.48881 0.50309 0.51847 0.52404 Eigenvalues --- 0.53073 0.53940 0.55584 0.59695 0.62036 Eigenvalues --- 0.66383 0.74536 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.86464562D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12114166D-03 Quartic linear search produced a step of -0.86544. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 0.00000 -0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 -0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A57 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 -0.00000 0.00000 2.09177 A62 2.09998 0.00000 -0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 0.00000 2.08249 A65 2.09368 -0.00000 -0.00000 0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 -0.00000 0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 -0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 -0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 -0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 -0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 -0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D4 -3.11260 0.00000 -0.00000 0.00000 0.00000 -3.11260 D5 1.22825 0.00000 -0.00001 -0.00001 -0.00001 1.22823 D6 -0.88292 -0.00000 -0.00001 -0.00000 -0.00001 -0.88294 D7 -2.97944 -0.00000 -0.00001 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 -0.00001 0.00001 -0.00000 0.00212 D9 3.11345 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.067745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928270 6.666310 2 9 0 -2.012127 10.806866 2.820629 3 9 0 2.347926 9.408355 -0.072978 4 8 0 1.087457 8.426224 4.446918 5 7 0 1.127606 11.186073 5.097261 6 7 0 2.117629 10.906753 5.974757 7 7 0 2.737443 12.579360 4.591111 8 7 0 -0.487013 7.382616 6.488841 9 7 0 3.761075 4.252790 12.000355 10 6 0 3.055607 11.765429 5.631130 11 6 0 1.519819 12.182352 4.282826 12 6 0 -0.105038 10.428597 5.106128 13 6 0 -0.056474 9.192654 4.168622 14 6 0 -1.346581 8.331814 4.367056 15 6 0 -1.353538 7.107233 3.441427 16 6 0 -1.470724 7.876727 5.798014 17 6 0 -2.190357 7.236000 8.031298 18 6 0 -0.870744 7.018994 7.765148 19 6 0 2.981810 4.724016 11.286731 20 6 0 0.123783 6.437852 8.684451 21 6 0 -0.112239 6.381152 10.061846 22 6 0 0.818516 5.818588 10.917108 23 6 0 2.013413 5.306776 10.403151 24 6 0 2.264223 5.366812 9.030207 25 6 0 1.324726 5.928555 8.182368 26 6 0 0.058016 9.654070 2.719146 27 6 0 1.168250 9.311373 1.951942 28 6 0 1.265857 9.754703 0.644582 29 6 0 0.293961 10.539147 0.050134 30 6 0 -0.818775 10.888938 0.804415 31 6 0 -0.913281 10.444062 2.109437 32 1 0 4.001384 11.812062 6.152100 33 1 0 0.892622 12.581552 3.498823 34 1 0 0.947411 8.008161 5.317033 35 1 0 -2.208155 8.960412 4.132010 36 1 0 -2.740279 7.011963 8.932397 37 1 0 -1.024489 6.795806 10.475519 38 1 0 0.629862 5.780458 11.983607 39 1 0 3.192041 4.971321 8.633545 40 1 0 1.514428 5.970870 7.117120 41 1 0 1.950690 8.702584 2.383675 42 1 0 0.410664 10.865269 -0.976103 43 1 0 -1.614033 11.500578 0.395477 44 1 0 -0.926985 11.085917 4.822152 45 1 0 -0.255376 10.104994 6.135538 46 1 0 -0.463345 6.500800 3.615243 47 1 0 -2.237222 6.493056 3.627211 48 1 0 -1.365158 7.414052 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898989 0.000000 3 F 8.713655 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467673 3.896764 5.601860 2.835724 0.000000 6 N 5.938912 5.197440 6.234848 3.090077 1.352097 7 N 7.652164 5.369801 5.653381 4.471218 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360020 9 N 9.344391 12.670956 13.203871 9.034390 10.132042 10 C 7.221307 5.873644 6.212364 4.052934 2.082753 11 C 6.630944 4.062588 5.230091 3.784490 1.345253 12 C 4.112750 3.000597 5.820744 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993371 5.875562 2.437176 3.847284 15 C 3.701178 3.808729 5.598844 2.951136 5.053197 16 C 1.736481 4.212321 7.169137 2.944774 4.265459 17 C 1.719293 6.319329 9.539101 5.000848 5.934688 18 C 2.540948 6.332377 8.803698 4.101889 5.336250 19 C 8.190419 11.559210 12.303976 8.004871 9.138150 20 C 3.986013 7.618058 9.511218 4.779015 6.034998 21 C 4.702220 8.696651 10.859605 6.094998 7.019372 22 C 6.074579 9.922117 11.662226 6.981078 7.923133 23 C 6.760692 10.195617 11.255405 6.787125 7.968893 24 C 6.291608 9.297323 9.960374 5.634831 7.115038 25 C 4.977277 7.980022 9.017022 4.499803 6.099036 26 C 5.267775 2.371651 3.619395 2.356385 3.024316 27 C 6.426005 3.620209 2.345494 2.648570 3.661855 28 C 7.587518 4.072764 1.343772 4.031679 4.679133 29 C 7.827370 3.614604 2.347897 4.942246 5.156256 30 C 6.911645 2.344343 3.604156 4.792339 4.722840 31 C 5.598161 1.358265 4.058460 3.679462 3.693629 32 H 7.999955 6.947764 6.874833 4.781477 3.124604 33 H 6.828911 3.470882 4.994482 4.266568 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190595 35 H 2.841473 2.273222 6.216144 3.353443 4.124630 36 H 2.455449 7.230851 10.617406 6.063928 6.862361 37 H 4.426257 8.698354 11.378462 6.592618 7.268536 38 H 6.772888 10.779845 12.707267 8.000697 8.768705 39 H 7.115423 9.743046 9.808331 5.821811 7.442469 40 H 4.917056 7.367719 8.013023 3.652540 5.606051 41 H 6.571880 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123943 43 H 7.343928 2.553640 4.504882 5.758808 5.451814 44 H 4.190522 2.293796 6.123851 3.357491 2.075345 45 H 3.522617 3.816728 6.768173 2.733662 2.039458 46 H 4.200986 4.644603 5.473582 2.608434 5.165199 47 H 3.440680 4.394337 6.573732 3.932244 5.958819 48 H 4.593706 3.480166 4.883796 3.354586 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403487 0.000000 9 N 9.126005 11.192698 7.630128 0.000000 10 C 1.317273 1.358438 5.700428 9.874435 0.000000 11 C 2.201627 1.317294 5.650782 11.289882 2.085760 12 C 2.433803 3.601489 3.366868 10.030842 3.471661 13 C 3.305598 4.410697 2.974058 10.015587 4.294549 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736124 6.928354 3.180163 10.371227 6.777475 16 C 4.699848 6.424955 1.299644 8.886713 5.969718 17 C 6.021838 8.041741 2.302619 7.750645 7.334622 18 C 5.220205 7.349231 1.381459 6.858762 6.519119 19 C 8.196957 10.324605 6.490041 1.156965 9.031764 20 C 5.593652 7.829737 2.467054 5.385128 6.804517 21 C 6.492893 8.744565 3.729577 4.826003 7.658781 22 C 7.211376 9.455610 4.874437 3.504826 8.265050 23 C 7.140117 9.337801 5.087540 2.591577 8.097688 24 C 6.328365 8.482356 4.253387 3.507619 7.288506 25 C 5.503153 7.689350 2.874843 4.829183 6.601050 26 C 4.050954 4.386446 4.434767 11.359019 4.682205 27 C 4.430530 4.484119 5.200332 11.544809 4.808423 28 C 5.519375 5.071424 6.546351 12.862765 5.666735 29 C 6.209836 5.545588 7.213221 13.940838 6.346494 30 C 5.946026 5.462901 6.687082 13.797194 6.251101 31 C 4.933680 4.903671 5.360349 12.570271 5.468127 32 H 2.097515 2.150112 6.314989 9.560462 1.080776 33 H 3.230456 2.143937 6.154067 12.242237 3.145044 34 H 3.194346 4.962565 1.954997 8.166169 4.319748 35 H 5.088847 6.145446 3.317593 10.940945 6.150014 36 H 6.893206 8.935778 3.344482 7.700195 8.190611 37 H 6.857816 9.067960 4.065320 5.629714 8.050618 38 H 8.037327 10.262357 5.831533 3.484041 9.058592 39 H 6.591879 8.627294 4.893826 3.489340 7.429201 40 H 5.102135 7.179738 2.528542 5.643155 6.177404 41 H 4.216883 4.530028 4.953494 10.749823 4.598677 42 H 7.157507 6.272630 8.286138 14.944517 7.173671 43 H 6.738420 6.140233 7.440220 14.700184 7.020524 44 H 3.260409 3.963809 4.084834 10.963399 4.120342 45 H 2.509945 4.179081 2.754963 9.207402 3.738193 46 H 5.625047 6.938751 3.005949 9.654501 6.645536 47 H 6.629964 7.919564 3.470371 10.540773 7.734834 48 H 6.094980 6.952549 4.187814 11.337948 6.996788 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801040 2.546400 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975877 2.527189 1.506703 2.481805 17 C 7.230688 4.806022 4.827237 3.916559 4.667308 18 C 6.670953 4.391137 4.280518 3.673819 4.351487 19 C 10.335321 8.959393 8.936854 8.923736 9.274899 20 C 7.370380 5.364961 5.292839 4.938518 5.488155 21 C 8.349527 6.398515 6.529758 6.144860 6.774803 22 C 9.219707 7.474799 7.595524 7.342147 7.890768 23 C 9.218219 7.666769 7.632420 7.541542 7.940000 24 C 8.339265 6.828870 6.607398 6.601069 6.881258 25 C 7.372548 5.635411 5.354644 5.241005 5.571257 26 C 3.312729 2.514789 1.525449 2.537097 3.000092 27 C 3.714719 3.580271 2.535294 3.621697 3.665545 28 C 4.381187 4.715811 3.805695 4.765108 4.657539 29 C 4.703035 5.072918 4.347160 5.118546 5.098349 30 C 4.386489 4.384754 3.844005 4.416999 4.641239 31 C 3.696654 3.103813 2.557418 3.121888 3.619732 32 H 3.128812 4.457660 5.221273 6.625650 7.626163 33 H 1.080463 2.866003 3.582463 4.881407 5.917491 34 H 4.338330 2.647762 1.931232 2.503918 3.102247 35 H 4.929648 2.743642 2.164488 1.092105 2.154425 36 H 8.154745 5.766994 5.886576 4.952448 5.664175 37 H 8.592894 6.547742 6.816075 6.306852 7.048667 38 H 10.053770 8.333367 8.555006 8.272097 8.869219 39 H 8.586271 7.286650 6.950399 7.077777 7.223746 40 H 6.827573 5.151513 4.641257 4.617605 4.798674 41 H 3.987632 3.823204 2.730369 3.865652 3.818627 42 H 5.533649 6.119654 5.429922 6.168927 6.062163 43 H 5.039576 5.061269 4.689257 5.087832 5.352303 44 H 2.734939 1.090096 2.183881 2.822810 4.232999 45 H 3.301405 1.089498 2.177311 2.731743 4.177411 46 H 6.054638 4.216481 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832750 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718314 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540449 4.933048 3.762725 2.453572 2.418296 25 C 4.158733 3.753405 2.486608 3.719396 1.397762 26 C 3.869809 6.254695 5.767873 10.308128 6.777407 27 C 4.880027 7.248861 6.573117 10.557989 7.394236 28 C 6.129724 8.535388 7.921592 11.895698 8.771848 29 C 6.575768 8.987859 8.559758 12.934504 9.560388 30 C 5.868090 8.212980 7.964356 12.740866 9.099207 31 C 4.528527 6.855000 6.612108 11.494059 7.768915 32 H 6.749533 7.925237 7.022325 8.811604 7.094415 33 H 5.745177 7.656567 7.228627 11.258645 8.076318 34 H 2.469006 4.220078 3.205839 7.110674 3.805751 35 H 2.119846 4.263609 4.330989 9.801674 5.703154 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821470 2.743580 2.723887 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670835 3.401869 39 H 6.182475 5.870408 4.631771 2.672967 3.401105 40 H 3.779347 4.020163 2.684688 4.592767 2.146740 41 H 4.903654 7.155054 6.305174 9.805948 6.940201 42 H 7.639350 10.053367 9.635627 13.953597 10.630646 43 H 6.506938 8.764961 8.657316 13.625820 9.867031 44 H 3.398067 5.168809 5.020383 9.876398 6.134002 45 H 2.560501 3.945780 3.543684 8.122135 4.482037 46 H 2.769923 4.798399 4.201930 8.595219 5.103485 47 H 2.685972 4.466559 4.389350 9.435890 5.581493 48 H 3.436686 5.699908 5.408054 10.257124 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040909 9.082723 9.042482 7.942129 6.732816 27 C 8.717591 9.627879 9.390103 8.176953 7.091273 28 C 10.097764 11.009899 10.750468 9.516776 8.453465 29 C 10.848424 11.859594 11.726858 10.548777 9.404960 30 C 10.320821 11.430474 11.459388 10.376050 9.145173 31 C 8.966031 10.097980 10.185428 9.152708 7.891703 32 H 7.855112 8.292025 8.021360 7.269283 6.775112 33 H 9.084491 10.038632 10.091992 9.194019 8.147680 34 H 5.126721 6.014290 5.856829 4.743246 3.560516 35 H 6.797676 8.066557 8.396303 7.543770 6.170803 36 H 2.929193 4.245967 5.260073 5.268883 4.273241 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282453 9.078476 8.709044 7.443257 6.458476 42 H 11.925479 12.926090 12.765307 11.566977 10.444340 43 H 11.040951 12.202746 12.315644 11.279296 10.015958 44 H 7.088936 8.242573 8.555230 7.784581 6.554360 45 H 5.413259 6.510755 6.810494 6.097365 4.912116 46 H 6.457266 7.444851 7.323642 6.168257 4.937944 47 H 6.777359 7.933160 8.086317 7.122063 5.809956 48 H 7.837645 8.941644 8.944150 7.835783 6.553203 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656170 5.649905 6.484489 7.252537 7.258363 33 H 3.142390 3.628069 4.034485 4.052563 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759144 4.034350 4.986161 5.041299 4.089312 36 H 7.308603 8.324100 9.605187 10.027076 9.207997 37 H 8.336835 9.153554 10.518939 11.155249 10.503633 38 H 10.057938 10.648546 12.032149 12.851683 12.376165 39 H 8.168866 8.220438 9.508651 10.633650 10.601893 40 H 5.918553 6.160996 7.501528 8.502999 8.335555 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972042 4.902324 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319325 3.650753 4.733164 5.439831 5.223298 47 H 4.010574 4.727227 5.639678 5.964329 5.413312 48 H 2.673698 3.195876 3.932204 4.244265 3.860175 31 32 33 34 35 31 C 0.000000 32 H 6.509108 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436718 4.949117 4.921870 0.000000 35 H 2.822892 7.125380 4.809199 3.502664 0.000000 36 H 7.853026 8.730465 8.587318 5.259499 5.208006 37 H 9.127621 8.313493 9.264149 5.654041 6.806372 38 H 11.028587 9.041785 10.877293 7.036101 8.933870 39 H 9.453495 7.321772 9.464055 5.025934 8.083241 40 H 7.140036 6.421506 7.561735 2.777116 5.630797 41 H 3.363077 5.298607 4.172464 3.177008 4.518754 42 H 3.383904 8.037473 4.816936 6.932151 6.048100 43 H 2.131886 8.047897 4.133108 6.555889 4.557093 44 H 2.787650 5.156051 2.701683 3.637424 2.575940 45 H 4.093568 4.586323 3.795195 2.552128 3.022836 46 H 4.244904 7.387757 6.231192 2.675529 3.059591 47 H 4.434739 8.578292 6.847057 3.910617 2.518633 48 H 3.076732 7.890735 5.746365 3.774068 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317732 0.000000 38 H 4.710026 2.458077 0.000000 39 H 6.280601 4.949823 4.294459 0.000000 40 H 4.741481 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829804 10.121369 7.384048 5.482526 42 H 11.088498 12.237640 13.923270 11.611202 9.522274 43 H 9.710567 11.139555 13.116387 11.558344 9.249077 44 H 6.064590 7.097543 9.047547 8.299481 6.114825 45 H 4.854277 5.511596 7.327017 6.669282 4.602900 46 H 5.806707 6.889507 8.470155 6.394100 4.056545 47 H 5.354188 6.961444 8.863257 7.540288 5.150439 48 H 6.693279 8.112038 9.929979 8.103319 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954641 4.498826 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491730 6.394759 6.057124 4.763916 4.402880 47 H 4.895611 6.878812 5.992307 4.923310 4.823433 48 H 3.557425 5.140402 4.555956 4.423719 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988551060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= 0.000028 -0.000003 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000052 -0.000011 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000356 -0.000000475 2 9 0.000000112 0.000000067 -0.000000066 3 9 0.000000650 0.000000855 0.000000364 4 8 0.000000057 0.000000221 0.000000087 5 7 0.000000070 -0.000000269 0.000000062 6 7 -0.000000514 0.000000344 0.000000747 7 7 -0.000000228 0.000000258 0.000000551 8 7 -0.000000119 -0.000000441 -0.000000272 9 7 -0.000000364 -0.000000418 0.000000001 10 6 -0.000000423 0.000000127 0.000000598 11 6 -0.000000484 0.000000772 0.000001076 12 6 -0.000000129 -0.000000068 0.000000157 13 6 0.000000124 0.000000129 0.000000039 14 6 0.000000098 -0.000000108 -0.000000237 15 6 0.000000511 0.000000088 -0.000000356 16 6 0.000000148 -0.000000195 -0.000000305 17 6 -0.000000212 -0.000000499 -0.000000445 18 6 -0.000000078 -0.000000376 -0.000000413 19 6 -0.000000541 -0.000000262 -0.000000245 20 6 -0.000000201 -0.000000391 -0.000000251 21 6 -0.000000368 -0.000000634 -0.000000281 22 6 -0.000000302 -0.000000666 -0.000000296 23 6 -0.000000288 -0.000000393 -0.000000114 24 6 -0.000000132 -0.000000186 0.000000054 25 6 -0.000000027 -0.000000171 -0.000000143 26 6 0.000000227 0.000000292 0.000000097 27 6 0.000000395 0.000000514 0.000000186 28 6 0.000000499 0.000000630 0.000000288 29 6 0.000000487 0.000000634 0.000000231 30 6 0.000000359 0.000000398 0.000000113 31 6 0.000000246 0.000000214 0.000000060 32 1 -0.000000437 0.000000301 0.000000828 33 1 -0.000000183 0.000000277 0.000000543 34 1 0.000000023 0.000000049 -0.000000005 35 1 0.000000103 -0.000000189 -0.000000340 36 1 -0.000000295 -0.000000710 -0.000000558 37 1 -0.000000505 -0.000000733 -0.000000383 38 1 -0.000000586 -0.000000737 -0.000000313 39 1 -0.000000057 -0.000000008 -0.000000017 40 1 0.000000060 -0.000000015 -0.000000136 41 1 0.000000386 0.000000526 0.000000227 42 1 0.000000598 0.000000736 0.000000270 43 1 0.000000347 0.000000357 0.000000075 44 1 -0.000000189 -0.000000089 0.000000110 45 1 -0.000000235 -0.000000070 0.000000130 46 1 0.000000468 0.000000108 -0.000000322 47 1 0.000000458 -0.000000075 -0.000000583 48 1 0.000000536 0.000000165 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001076 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000064 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 66 DE= -2.32D-11 DEPred=-2.07D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00128 0.00289 0.00330 0.00381 0.00791 Eigenvalues --- 0.01005 0.01086 0.01437 0.01528 0.01659 Eigenvalues --- 0.01825 0.01940 0.02018 0.02124 0.02137 Eigenvalues --- 0.02177 0.02189 0.02220 0.02225 0.02231 Eigenvalues --- 0.02238 0.02244 0.02250 0.02264 0.02276 Eigenvalues --- 0.02295 0.02298 0.02318 0.02330 0.02404 Eigenvalues --- 0.02516 0.02582 0.02830 0.03290 0.03654 Eigenvalues --- 0.04349 0.04786 0.05042 0.05145 0.05463 Eigenvalues --- 0.05580 0.05648 0.06001 0.06611 0.06866 Eigenvalues --- 0.07321 0.08299 0.09070 0.09544 0.12734 Eigenvalues --- 0.15570 0.15748 0.15859 0.15989 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16020 0.16057 0.16722 0.17448 0.17633 Eigenvalues --- 0.19284 0.19467 0.21184 0.22029 0.22273 Eigenvalues --- 0.22758 0.23032 0.23372 0.23595 0.23801 Eigenvalues --- 0.24093 0.24628 0.24948 0.24993 0.25111 Eigenvalues --- 0.25341 0.25495 0.25851 0.26237 0.26808 Eigenvalues --- 0.28088 0.29056 0.29537 0.30449 0.31063 Eigenvalues --- 0.32813 0.33895 0.34219 0.34587 0.34722 Eigenvalues --- 0.34744 0.34959 0.35055 0.35139 0.35476 Eigenvalues --- 0.35533 0.35566 0.35591 0.35592 0.35664 Eigenvalues --- 0.35849 0.35979 0.36078 0.36271 0.37378 Eigenvalues --- 0.39512 0.39702 0.40634 0.42548 0.42823 Eigenvalues --- 0.43426 0.44227 0.46097 0.46146 0.46711 Eigenvalues --- 0.47136 0.47272 0.47384 0.47856 0.48158 Eigenvalues --- 0.48495 0.48941 0.50287 0.51849 0.52426 Eigenvalues --- 0.53075 0.53953 0.55608 0.59736 0.61970 Eigenvalues --- 0.66453 0.75603 1.30286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.25029696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10957 0.89043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.677722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928288 6.666318 2 9 0 -2.012121 10.806876 2.820631 3 9 0 2.347922 9.408339 -0.072979 4 8 0 1.087455 8.426221 4.446918 5 7 0 1.127611 11.186077 5.097253 6 7 0 2.117645 10.906754 5.974737 7 7 0 2.737447 12.579358 4.591079 8 7 0 -0.487016 7.382619 6.488846 9 7 0 3.761072 4.252784 12.000355 10 6 0 3.055623 11.765424 5.631092 11 6 0 1.519812 12.182361 4.282819 12 6 0 -0.105031 10.428598 5.106130 13 6 0 -0.056474 9.192655 4.168624 14 6 0 -1.346582 8.331818 4.367061 15 6 0 -1.353541 7.107234 3.441436 16 6 0 -1.470725 7.876735 5.798020 17 6 0 -2.190359 7.236013 8.031305 18 6 0 -0.870747 7.018999 7.765154 19 6 0 2.981807 4.724012 11.286732 20 6 0 0.123779 6.437852 8.684456 21 6 0 -0.112268 6.381097 10.061844 22 6 0 0.818487 5.818531 10.917104 23 6 0 2.013410 5.306773 10.403154 24 6 0 2.264244 5.366864 9.030216 25 6 0 1.324747 5.928608 8.182378 26 6 0 0.058016 9.654068 2.719147 27 6 0 1.168247 9.311366 1.951942 28 6 0 1.265855 9.754693 0.644582 29 6 0 0.293962 10.539141 0.050133 30 6 0 -0.818772 10.888938 0.804415 31 6 0 -0.913278 10.444065 2.109438 32 1 0 4.001409 11.812050 6.152046 33 1 0 0.892604 12.581567 3.498827 34 1 0 0.947408 8.008157 5.317032 35 1 0 -2.208155 8.960417 4.132013 36 1 0 -2.740282 7.011982 8.932405 37 1 0 -1.024539 6.795706 10.475516 38 1 0 0.629813 5.780358 11.983599 39 1 0 3.192082 4.971414 8.633558 40 1 0 1.514469 5.970964 7.117136 41 1 0 1.950685 8.702573 2.383675 42 1 0 0.410666 10.865261 -0.976104 43 1 0 -1.614027 11.500581 0.395477 44 1 0 -0.926981 11.085917 4.822161 45 1 0 -0.255362 10.104995 6.135541 46 1 0 -0.463349 6.500800 3.615255 47 1 0 -2.237225 6.493059 3.627222 48 1 0 -1.365159 7.414048 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233167 4.794039 0.000000 5 N 5.467673 3.896758 5.601858 2.835728 0.000000 6 N 5.938920 5.197435 6.234833 3.090075 1.352097 7 N 7.652165 5.369784 5.653365 4.471219 2.188382 8 N 2.551974 5.244739 7.429533 2.781642 4.360028 9 N 9.344393 12.670960 13.203869 9.034391 10.132052 10 C 7.221314 5.873631 6.212336 4.052928 2.082753 11 C 6.630939 4.062574 5.230100 3.784501 1.345253 12 C 4.112746 3.000599 5.820746 2.422003 1.446810 13 C 4.043141 2.871820 4.880455 1.404793 2.497626 14 C 2.845479 2.993376 5.875561 2.437176 3.847285 15 C 3.701179 3.808737 5.598842 2.951132 5.053197 16 C 1.736481 4.212325 7.169135 2.944774 4.265462 17 C 1.719293 6.319332 9.539099 5.000849 5.934693 18 C 2.540949 6.332381 8.803699 4.101892 5.336260 19 C 8.190421 11.559214 12.303974 8.004872 9.138160 20 C 3.986014 7.618063 9.511218 4.779017 6.035009 21 C 4.702220 8.696674 10.859621 6.095019 7.019423 22 C 6.074579 9.922137 11.662240 6.981096 7.923179 23 C 6.760694 10.195621 11.255403 6.787127 7.968904 24 C 6.291612 9.297311 9.960356 5.634813 7.115011 25 C 4.977281 7.980008 9.017003 4.499782 6.099003 26 C 5.267774 2.371652 3.619395 2.356384 3.024313 27 C 6.426003 3.620209 2.345494 2.648568 3.661854 28 C 7.587517 4.072764 1.343772 4.031678 4.679129 29 C 7.827370 3.614603 2.347897 4.942245 5.156250 30 C 6.911645 2.344343 3.604157 4.792338 4.722833 31 C 5.598161 1.358265 4.058460 3.679462 3.693623 32 H 7.999966 6.947751 6.874793 4.781467 3.124603 33 H 6.828901 3.470866 4.994510 4.266585 2.134851 34 H 4.147481 4.777411 5.742314 0.975443 3.190603 35 H 2.841472 2.273228 6.216143 3.353443 4.124632 36 H 2.455447 7.230851 10.617405 6.063929 6.862364 37 H 4.426256 8.698394 11.378492 6.592654 7.268618 38 H 6.772886 10.779874 12.707290 8.000724 8.768772 39 H 7.115428 9.743021 9.808298 5.821778 7.442414 40 H 4.917064 7.367689 8.012986 3.652491 5.605977 41 H 6.571877 4.508087 2.586707 2.253555 3.769449 42 H 8.859232 4.504276 2.586739 5.984658 6.123937 43 H 7.343929 2.553640 4.504883 5.758808 5.451806 44 H 4.190510 2.293800 6.123860 3.357491 2.075345 45 H 3.522619 3.816736 6.768171 2.733658 2.039459 46 H 4.200987 4.644611 5.473582 2.608429 5.165199 47 H 3.440683 4.394346 6.573730 3.932241 5.958819 48 H 4.593708 3.480177 4.883793 3.354582 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403497 0.000000 9 N 9.126021 11.192721 7.630128 0.000000 10 C 1.317273 1.358438 5.700440 9.874458 0.000000 11 C 2.201627 1.317294 5.650791 11.289898 2.085760 12 C 2.433804 3.601489 3.366869 10.030842 3.471660 13 C 3.305596 4.410693 2.974059 10.015588 4.294543 14 C 4.606059 5.896700 2.478267 10.049569 5.724232 15 C 5.736122 6.928348 3.180159 10.371222 6.777467 16 C 4.699855 6.424957 1.299644 8.886714 5.969723 17 C 6.021853 8.041751 2.302618 7.750648 7.334638 18 C 5.220222 7.349245 1.381460 6.858763 6.519137 19 C 8.196973 10.324628 6.490041 1.156965 9.031788 20 C 5.593672 7.829757 2.467054 5.385129 6.804540 21 C 6.492960 8.744632 3.729584 4.826003 7.658856 22 C 7.211437 9.455674 4.874441 3.504826 8.265121 23 C 7.140135 9.337823 5.087541 2.591576 8.097713 24 C 6.328336 8.482331 4.253382 3.507619 7.288477 25 C 5.503118 7.689319 2.874837 4.829183 6.601016 26 C 4.050945 4.386433 4.434769 11.359019 4.682189 27 C 4.430519 4.484105 5.200332 11.544808 4.808402 28 C 5.519361 5.071406 6.546351 12.862764 5.666710 29 C 6.209822 5.545565 7.213223 13.940837 6.346467 30 C 5.946014 5.462878 6.687084 13.797195 6.251078 31 C 4.933671 4.903653 5.360352 12.570273 5.468109 32 H 2.097514 2.150111 6.315002 9.560491 1.080776 33 H 3.230457 2.143937 6.154074 12.242251 3.145043 34 H 3.194353 4.962572 1.954998 8.166170 4.319752 35 H 5.088851 6.145442 3.317594 10.940945 6.150014 36 H 6.893221 8.935787 3.344482 7.700202 8.190628 37 H 6.857918 9.068062 4.065333 5.629713 8.050730 38 H 8.037413 10.262450 5.831540 3.484042 9.058693 39 H 6.591813 8.627232 4.893818 3.489341 7.429131 40 H 5.102050 7.179659 2.528529 5.643155 6.177316 41 H 4.216872 4.530020 4.953493 10.749822 4.598658 42 H 7.157492 6.272605 8.286140 14.944516 7.173642 43 H 6.738408 6.140208 7.440223 14.700185 7.020501 44 H 3.260411 3.963811 4.084829 10.963395 4.120345 45 H 2.509947 4.179083 2.754963 9.207397 3.738196 46 H 5.625043 6.938745 3.005942 9.654492 6.645527 47 H 6.629964 7.919559 3.470366 10.540766 7.734829 48 H 6.094976 6.952540 4.187811 11.337941 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230689 4.806021 4.827237 3.916559 4.667306 18 C 6.670962 4.391139 4.280520 3.673819 4.351483 19 C 10.335337 8.959393 8.936855 8.923736 9.274893 20 C 7.370393 5.364963 5.292841 4.938518 5.488151 21 C 8.349579 6.398549 6.529779 6.144868 6.774794 22 C 9.219757 7.474827 7.595542 7.342152 7.890759 23 C 9.218234 7.666769 7.632421 7.541542 7.939995 24 C 8.339242 6.828842 6.607381 6.601063 6.881258 25 C 7.372519 5.635378 5.354624 5.240999 5.571258 26 C 3.312730 2.514790 1.525449 2.537097 3.000094 27 C 3.714727 3.580272 2.535293 3.621696 3.665543 28 C 4.381191 4.715812 3.805695 4.765107 4.657539 29 C 4.703032 5.072920 4.347160 5.118547 5.098352 30 C 4.386480 4.384756 3.844005 4.417001 4.641245 31 C 3.696645 3.103815 2.557418 3.121891 3.619737 32 H 3.128811 4.457660 5.221264 6.625646 7.626152 33 H 1.080463 2.866003 3.582471 4.881408 5.917499 34 H 4.338343 2.647762 1.931231 2.503915 3.102239 35 H 4.929646 2.743646 2.164488 1.092105 2.154426 36 H 8.154745 5.766992 5.886575 4.952447 5.664173 37 H 8.592977 6.547802 6.816113 6.306867 7.048657 38 H 10.053843 8.333410 8.555033 8.272106 8.869207 39 H 8.586219 7.286602 6.950369 7.077767 7.223748 40 H 6.827505 5.151449 4.641215 4.617592 4.798683 41 H 3.987646 3.823204 2.730368 3.865650 3.818623 42 H 5.533646 6.119656 5.429923 6.168927 6.062166 43 H 5.039563 5.061271 4.689257 5.087835 5.352310 44 H 2.734936 1.090096 2.183881 2.822807 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054643 4.216479 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246136 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028603 2.501399 3.717470 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762726 2.453572 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767875 10.308129 6.777410 27 C 4.880026 7.248860 6.573118 10.557988 7.394237 28 C 6.129724 8.535387 7.921593 11.895697 8.771849 29 C 6.575768 8.987859 8.559760 12.934504 9.560390 30 C 5.868092 8.212981 7.964359 12.740867 9.099209 31 C 4.528528 6.855001 6.612111 11.494060 7.768918 32 H 6.749540 7.925258 7.022347 8.811633 7.094443 33 H 5.745177 7.656563 7.228632 11.258659 8.076328 34 H 2.469005 4.220079 3.205842 7.110675 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931544 37 H 4.821480 2.743569 2.723889 4.582662 2.157450 38 H 6.860645 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020175 2.684690 4.592766 2.146741 41 H 4.903652 7.155052 6.305174 9.805947 6.940201 42 H 7.639350 10.053367 9.635629 13.953597 10.630648 43 H 6.506940 8.764962 8.657319 13.625821 9.867034 44 H 3.398060 5.168800 5.020378 9.876393 6.133998 45 H 2.560502 3.945782 3.543686 8.122131 4.482037 46 H 2.769921 4.798395 4.201924 8.595210 5.103477 47 H 2.685972 4.466556 4.389345 9.435884 5.581487 48 H 3.436685 5.699906 5.408051 10.257118 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082740 9.042483 7.942113 6.732797 27 C 8.717609 9.627895 9.390103 8.176935 7.091254 28 C 10.097782 11.009915 10.750467 9.516758 8.453447 29 C 10.848443 11.859610 11.726859 10.548761 9.404943 30 C 10.320842 11.430491 11.459390 10.376035 9.145157 31 C 8.966052 10.097998 10.185431 9.152693 7.891687 32 H 7.855197 8.292107 8.021390 7.269253 6.775076 33 H 9.084536 10.038674 10.092005 9.193999 8.147654 34 H 5.126741 6.014307 5.856831 4.743229 3.560494 35 H 6.797685 8.066565 8.396305 7.543764 6.170796 36 H 2.929182 4.245962 5.260079 5.268896 4.273255 37 H 1.084096 2.132279 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141722 1.082834 41 H 8.282470 9.078491 8.709043 7.443238 6.458455 42 H 11.925497 12.926106 12.765308 11.566961 10.444323 43 H 11.040971 12.202764 12.315646 11.279282 10.015943 44 H 7.088961 8.242594 8.555226 7.784550 6.554326 45 H 5.413294 6.510781 6.810491 6.097331 4.912077 46 H 6.457251 7.444837 7.323633 6.168256 4.937946 47 H 6.777340 7.933142 8.086310 7.122070 5.809966 48 H 7.837638 8.941637 8.944144 7.835780 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374986 2.714711 2.388976 1.382002 32 H 5.656149 5.649876 6.484453 7.252503 7.258335 33 H 3.142401 3.628092 4.034508 4.052576 3.612984 34 H 3.201414 3.615377 4.998358 5.879889 5.637553 35 H 2.759144 4.034349 4.986161 5.041300 4.089314 36 H 7.308602 8.324099 9.605186 10.027075 9.207997 37 H 8.336871 9.153587 10.518972 11.155284 10.503670 38 H 10.057965 10.648571 12.032173 12.851709 12.376193 39 H 8.168836 8.220406 9.508620 10.633620 10.601864 40 H 5.918515 6.160956 7.501491 8.502965 8.335522 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972049 4.902332 4.955998 4.024027 45 H 3.460244 4.489878 5.708541 6.125555 5.417832 46 H 3.319327 3.650753 4.733166 5.439836 5.223304 47 H 4.010576 4.727226 5.639678 5.964332 5.413318 48 H 2.673700 3.195874 3.932203 4.244269 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124184 4.158893 0.000000 34 H 4.436717 4.949118 4.921885 0.000000 35 H 2.822894 7.125380 4.809196 3.502663 0.000000 36 H 7.853026 8.730489 8.587310 5.259500 5.208005 37 H 9.127659 8.313618 9.264222 5.654075 6.806390 38 H 11.028615 9.041902 10.877356 7.036126 8.933882 39 H 9.453467 7.321695 9.464010 5.025904 8.083230 40 H 7.140002 6.421413 7.561676 2.777064 5.630783 41 H 3.363077 5.298578 4.172492 3.177006 4.518752 42 H 3.383904 8.037436 4.816948 6.932150 6.048100 43 H 2.131886 8.047870 4.133099 6.555889 4.557096 44 H 2.787656 5.156054 2.701679 3.637422 2.575939 45 H 4.093572 4.586328 3.795193 2.552125 3.022844 46 H 4.244910 7.387743 6.231203 2.675520 3.059592 47 H 4.434744 8.578284 6.847061 3.910610 2.518633 48 H 3.076739 7.890718 5.746374 3.774060 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317702 0.000000 38 H 4.710014 2.458074 0.000000 39 H 6.280619 4.949822 4.294460 0.000000 40 H 4.741501 4.290160 4.949890 2.472452 0.000000 41 H 8.230986 8.829835 10.121393 7.384014 5.482484 42 H 11.088497 12.237675 13.923296 11.611172 9.522240 43 H 9.710566 11.139592 13.116415 11.558317 9.249046 44 H 6.064578 7.097595 9.047584 8.299432 6.114764 45 H 4.854277 5.511661 7.327060 6.669229 4.602830 46 H 5.806704 6.889490 8.470137 6.394104 4.056558 47 H 5.354186 6.961417 8.863232 7.540304 5.150465 48 H 6.693277 8.112032 9.929969 8.103317 5.716670 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498834 0.000000 45 H 4.572737 7.183112 6.061515 1.771510 0.000000 46 H 3.491727 6.394763 6.057131 4.763914 4.402876 47 H 4.895606 6.878815 5.992315 4.923309 4.823436 48 H 3.557419 5.140406 4.555965 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988865967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000043 -0.000005 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3471 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000548 -0.000000555 2 9 0.000000149 -0.000000038 0.000000067 3 9 0.000000520 0.000000894 0.000000446 4 8 -0.000000042 0.000000231 0.000000153 5 7 -0.000000660 0.000000634 0.000001124 6 7 -0.000000025 -0.000000509 -0.000000464 7 7 -0.000000762 0.000000815 0.000001312 8 7 0.000000143 -0.000000278 -0.000000030 9 7 -0.000000379 -0.000000382 -0.000000011 10 6 -0.000000357 0.000000415 0.000001058 11 6 0.000000428 -0.000000455 -0.000000325 12 6 -0.000000367 0.000000187 0.000000457 13 6 0.000000545 0.000000239 -0.000000154 14 6 0.000000100 -0.000000197 -0.000000225 15 6 0.000000660 0.000000070 -0.000000408 16 6 -0.000000277 -0.000000100 -0.000000423 17 6 -0.000000204 -0.000000627 -0.000000388 18 6 -0.000000181 -0.000000360 -0.000000425 19 6 -0.000000373 -0.000000370 -0.000000086 20 6 -0.000000156 -0.000000440 -0.000000186 21 6 -0.000000355 -0.000000509 -0.000000436 22 6 -0.000000266 -0.000000652 -0.000000255 23 6 -0.000000387 -0.000000327 -0.000000177 24 6 -0.000000102 -0.000000211 -0.000000006 25 6 -0.000000269 -0.000000203 -0.000000094 26 6 0.000000132 0.000000357 0.000000097 27 6 0.000000308 0.000000555 0.000000169 28 6 0.000000694 0.000000556 0.000000152 29 6 0.000000459 0.000000637 0.000000298 30 6 0.000000363 0.000000403 0.000000049 31 6 0.000000268 0.000000189 0.000000210 32 1 -0.000000462 0.000000363 0.000000892 33 1 -0.000000245 0.000000179 0.000000483 34 1 0.000000087 0.000000060 0.000000085 35 1 0.000000119 -0.000000103 -0.000000366 36 1 -0.000000264 -0.000000770 -0.000000559 37 1 -0.000000514 -0.000000666 -0.000000427 38 1 -0.000000528 -0.000000710 -0.000000310 39 1 -0.000000088 -0.000000049 0.000000011 40 1 0.000000007 -0.000000035 -0.000000192 41 1 0.000000385 0.000000528 0.000000202 42 1 0.000000606 0.000000741 0.000000249 43 1 0.000000365 0.000000360 0.000000058 44 1 -0.000000225 -0.000000029 0.000000008 45 1 -0.000000264 -0.000000142 0.000000135 46 1 0.000000377 0.000000149 -0.000000362 47 1 0.000000379 -0.000000084 -0.000000545 48 1 0.000000528 0.000000232 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000110 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 67 DE= 4.05D-11 DEPred=-5.68D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00272 0.00314 0.00363 0.00789 Eigenvalues --- 0.01002 0.01086 0.01431 0.01492 0.01654 Eigenvalues --- 0.01826 0.01939 0.02017 0.02123 0.02138 Eigenvalues --- 0.02177 0.02189 0.02220 0.02224 0.02231 Eigenvalues --- 0.02238 0.02244 0.02249 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02316 0.02330 0.02468 Eigenvalues --- 0.02515 0.02648 0.02894 0.03301 0.03658 Eigenvalues --- 0.04309 0.04742 0.04980 0.05129 0.05446 Eigenvalues --- 0.05573 0.05640 0.05991 0.06581 0.06804 Eigenvalues --- 0.07325 0.08294 0.09092 0.09492 0.12642 Eigenvalues --- 0.15438 0.15744 0.15859 0.15968 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16048 0.16689 0.17380 0.17652 Eigenvalues --- 0.19014 0.19416 0.21180 0.22025 0.22218 Eigenvalues --- 0.22742 0.23036 0.23294 0.23592 0.23754 Eigenvalues --- 0.24054 0.24629 0.24936 0.24995 0.25100 Eigenvalues --- 0.25326 0.25342 0.25847 0.26158 0.26823 Eigenvalues --- 0.27913 0.29013 0.29528 0.30326 0.31060 Eigenvalues --- 0.32796 0.33798 0.34198 0.34578 0.34688 Eigenvalues --- 0.34729 0.34931 0.34977 0.35104 0.35476 Eigenvalues --- 0.35533 0.35564 0.35581 0.35589 0.35660 Eigenvalues --- 0.35841 0.35941 0.36066 0.36242 0.37160 Eigenvalues --- 0.39393 0.39664 0.40439 0.42450 0.42823 Eigenvalues --- 0.43422 0.44199 0.45813 0.46099 0.46721 Eigenvalues --- 0.47126 0.47262 0.47378 0.47769 0.48132 Eigenvalues --- 0.48472 0.48861 0.50203 0.51841 0.52388 Eigenvalues --- 0.53067 0.53948 0.55561 0.59645 0.61945 Eigenvalues --- 0.66333 0.75382 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.77954882D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74752 0.25248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.016877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973637 7.928302 6.666321 2 9 0 -2.012122 10.806866 2.820633 3 9 0 2.347927 9.408351 -0.072978 4 8 0 1.087461 8.426223 4.446920 5 7 0 1.127605 11.186081 5.097250 6 7 0 2.117646 10.906760 5.974726 7 7 0 2.737423 12.579387 4.591086 8 7 0 -0.487014 7.382610 6.488844 9 7 0 3.761063 4.252763 12.000353 10 6 0 3.055611 11.765449 5.631093 11 6 0 1.519798 12.182370 4.282817 12 6 0 -0.105033 10.428597 5.106130 13 6 0 -0.056469 9.192654 4.168625 14 6 0 -1.346576 8.331812 4.367059 15 6 0 -1.353527 7.107226 3.441436 16 6 0 -1.470721 7.876732 5.798019 17 6 0 -2.190354 7.236027 8.031309 18 6 0 -0.870745 7.019000 7.765154 19 6 0 2.981799 4.723994 11.286731 20 6 0 0.123779 6.437849 8.684456 21 6 0 -0.112253 6.381125 10.061848 22 6 0 0.818499 5.818555 10.917108 23 6 0 2.013405 5.306760 10.403153 24 6 0 2.264224 5.366819 9.030211 25 6 0 1.324730 5.928568 8.182374 26 6 0 0.058020 9.654068 2.719148 27 6 0 1.168253 9.311371 1.951943 28 6 0 1.265858 9.754699 0.644583 29 6 0 0.293962 10.539144 0.050135 30 6 0 -0.818773 10.888936 0.804417 31 6 0 -0.913278 10.444061 2.109439 32 1 0 4.001395 11.812085 6.152048 33 1 0 0.892584 12.581573 3.498827 34 1 0 0.947413 8.008156 5.317033 35 1 0 -2.208150 8.960407 4.132007 36 1 0 -2.740275 7.012003 8.932411 37 1 0 -1.024510 6.795764 10.475521 38 1 0 0.629838 5.780406 11.983605 39 1 0 3.192049 4.971342 8.633550 40 1 0 1.514440 5.970901 7.117128 41 1 0 1.950693 8.702581 2.383675 42 1 0 0.410665 10.865265 -0.976102 43 1 0 -1.614031 11.500575 0.395479 44 1 0 -0.926987 11.085911 4.822160 45 1 0 -0.255360 10.104994 6.135541 46 1 0 -0.463335 6.500795 3.615261 47 1 0 -2.237211 6.493050 3.627218 48 1 0 -1.365140 7.414040 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898975 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233165 4.794041 0.000000 5 N 5.467659 3.896752 5.601854 2.835729 0.000000 6 N 5.938912 5.197429 6.234821 3.090070 1.352097 7 N 7.652150 5.369778 5.653377 4.471233 2.188382 8 N 2.551974 5.244736 7.429537 2.781645 4.360037 9 N 9.344392 12.670959 13.203877 9.034393 10.132070 10 C 7.221303 5.873626 6.212339 4.052938 2.082753 11 C 6.630923 4.062567 5.230099 3.784506 1.345253 12 C 4.112732 3.000596 5.820745 2.422003 1.446810 13 C 4.043135 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875561 2.437176 3.847285 15 C 3.701190 3.808737 5.598843 2.951131 5.053196 16 C 1.736481 4.212318 7.169137 2.944775 4.265462 17 C 1.719293 6.319320 9.539101 5.000848 5.934685 18 C 2.540948 6.332374 8.803702 4.101893 5.336261 19 C 8.190420 11.559212 12.303982 8.004875 9.138177 20 C 3.986013 7.618058 9.511223 4.779019 6.035017 21 C 4.702220 8.696659 10.859617 6.095010 7.019408 22 C 6.074579 9.922125 11.662237 6.981089 7.923171 23 C 6.760693 10.195619 11.255411 6.787129 7.968919 24 C 6.291610 9.297317 9.960374 5.634827 7.115048 25 C 4.977279 7.980015 9.017020 4.499799 6.099040 26 C 5.267769 2.371651 3.619395 2.356385 3.024309 27 C 6.426001 3.620209 2.345494 2.648570 3.661850 28 C 7.587515 4.072764 1.343772 4.031680 4.679125 29 C 7.827364 3.614604 2.347897 4.942246 5.156244 30 C 6.911636 2.344343 3.604156 4.792339 4.722827 31 C 5.598151 1.358265 4.058460 3.679462 3.693617 32 H 7.999957 6.947747 6.874798 4.781478 3.124604 33 H 6.828881 3.470858 4.994512 4.266590 2.134850 34 H 4.147480 4.777410 5.742317 0.975443 3.190609 35 H 2.841472 2.273222 6.216140 3.353443 4.124631 36 H 2.455448 7.230839 10.617407 6.063927 6.862353 37 H 4.426256 8.698370 11.378479 6.592636 7.268582 38 H 6.772887 10.779857 12.707282 8.000712 8.768751 39 H 7.115425 9.743036 9.808324 5.821801 7.442469 40 H 4.917060 7.367704 8.013014 3.652523 5.606037 41 H 6.571879 4.508087 2.586707 2.253558 3.769447 42 H 8.859226 4.504276 2.586739 5.984660 6.123931 43 H 7.343918 2.553640 4.504882 5.758809 5.451800 44 H 4.190490 2.293796 6.123859 3.357491 2.075344 45 H 3.522605 3.816734 6.768170 2.733657 2.039459 46 H 4.200996 4.644612 5.473589 2.608429 5.165200 47 H 3.440701 4.394343 6.573729 3.932241 5.958819 48 H 4.593718 3.480179 4.883789 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412278 6.403512 0.000000 9 N 9.126044 11.192754 7.630127 0.000000 10 C 1.317273 1.358438 5.700456 9.874492 0.000000 11 C 2.201627 1.317294 5.650800 11.289921 2.085760 12 C 2.433804 3.601489 3.366874 10.030849 3.471661 13 C 3.305592 4.410699 2.974062 10.015590 4.294546 14 C 4.606059 5.896704 2.478266 10.049567 5.724236 15 C 5.736118 6.928355 3.180153 10.371212 6.777472 16 C 4.699858 6.424961 1.299644 8.886713 5.969728 17 C 6.021850 8.041742 2.302618 7.750647 7.334633 18 C 5.220229 7.349251 1.381459 6.858762 6.519146 19 C 8.196996 10.324658 6.490040 1.156965 9.031819 20 C 5.593685 7.829771 2.467054 5.385129 6.804556 21 C 6.492949 8.744617 3.729581 4.826003 7.658844 22 C 7.211432 9.455669 4.874439 3.504826 8.265117 23 C 7.140156 9.337849 5.087540 2.591576 8.097741 24 C 6.328382 8.482387 4.253384 3.507619 7.288536 25 C 5.503164 7.689372 2.874839 4.829183 6.601072 26 C 4.050936 4.386439 4.434770 11.359023 4.682190 27 C 4.430508 4.484117 5.200336 11.544814 4.808405 28 C 5.519349 5.071415 6.546354 12.862770 5.666710 29 C 6.209810 5.545569 7.213224 13.940843 6.346465 30 C 5.946005 5.462877 6.687084 13.797198 6.251074 31 C 4.933663 4.903652 5.360351 12.570275 5.468106 32 H 2.097515 2.150111 6.315021 9.560532 1.080776 33 H 3.230457 2.143937 6.154080 12.242271 3.145044 34 H 3.194356 4.962589 1.955001 8.166173 4.319766 35 H 5.088852 6.145443 3.317595 10.940946 6.150016 36 H 6.893216 8.935773 3.344482 7.700199 8.190619 37 H 6.857885 9.068021 4.065328 5.629713 8.050691 38 H 8.037394 10.262426 5.831537 3.484041 9.058671 39 H 6.591880 8.627314 4.893821 3.489340 7.429216 40 H 5.102121 7.179739 2.528533 5.643155 6.177401 41 H 4.216862 4.530036 4.953498 10.749829 4.598665 42 H 7.157480 6.272608 8.286141 14.944522 7.173639 43 H 6.738399 6.140204 7.440221 14.700188 7.020496 44 H 3.260412 3.963807 4.084831 10.963401 4.120343 45 H 2.509949 4.179081 2.754970 9.207403 3.738196 46 H 5.625040 6.938759 3.005934 9.654479 6.645535 47 H 6.629963 7.919566 3.470362 10.540758 7.734834 48 H 6.094967 6.952545 4.187805 11.337930 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919367 2.561283 1.535069 0.000000 16 C 5.456881 2.975874 2.527188 1.506703 2.481805 17 C 7.230680 4.806011 4.827233 3.916559 4.667312 18 C 6.670964 4.391136 4.280519 3.673818 4.351482 19 C 10.335358 8.959400 8.936858 8.923734 9.274885 20 C 7.370402 5.364965 5.292842 4.938517 5.488146 21 C 8.349565 6.398533 6.529769 6.144864 6.774794 22 C 9.219749 7.474815 7.595534 7.342149 7.890756 23 C 9.218252 7.666775 7.632424 7.541540 7.939987 24 C 8.339284 6.828864 6.607394 6.601064 6.881246 25 C 7.372559 5.635402 5.354638 5.241000 5.571246 26 C 3.312728 2.514789 1.525449 2.537097 3.000094 27 C 3.714727 3.580271 2.535294 3.621696 3.665544 28 C 4.381189 4.715811 3.805695 4.765107 4.657540 29 C 4.703027 5.072918 4.347159 5.118546 5.098353 30 C 4.386474 4.384754 3.844005 4.416998 4.641245 31 C 3.696640 3.103812 2.557417 3.121889 3.619737 32 H 3.128811 4.457660 5.221269 6.625652 7.626158 33 H 1.080463 2.866002 3.582471 4.881406 5.917497 34 H 4.338351 2.647765 1.931232 2.503915 3.102235 35 H 4.929643 2.743647 2.164489 1.092105 2.154425 36 H 8.154731 5.766979 5.886571 4.952447 5.664181 37 H 8.592940 6.547769 6.816093 6.306860 7.048660 38 H 10.053821 8.333390 8.555021 8.272101 8.869207 39 H 8.586282 7.286637 6.950389 7.077769 7.223732 40 H 6.827569 5.151491 4.641241 4.617596 4.798664 41 H 3.987648 3.823205 2.730369 3.865651 3.818623 42 H 5.533640 6.119654 5.429922 6.168926 6.062167 43 H 5.039555 5.061269 4.689256 5.087832 5.352311 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054646 4.216479 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418296 25 C 4.158730 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254691 5.767874 10.308132 6.777410 27 C 4.880027 7.248860 6.573119 10.557994 7.394240 28 C 6.129724 8.535387 7.921594 11.895703 8.771852 29 C 6.575767 8.987856 8.559759 12.934509 9.560391 30 C 5.868088 8.212974 7.964356 12.740869 9.099208 31 C 4.528525 6.854994 6.612107 11.494062 7.768917 32 H 6.749547 7.925256 7.022358 8.811672 7.094464 33 H 5.745173 7.656550 7.228630 11.258677 8.076333 34 H 2.469006 4.220078 3.205843 7.110677 3.805756 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020169 2.684689 4.592766 2.146740 41 H 4.903655 7.155055 6.305178 9.805954 6.940206 42 H 7.639349 10.053364 9.635628 13.953602 10.630649 43 H 6.506935 8.764954 8.657315 13.625823 9.867032 44 H 3.398055 5.168785 5.020373 9.876399 6.133997 45 H 2.560502 3.945771 3.543684 8.122137 4.482038 46 H 2.769921 4.798400 4.201921 8.595197 5.103470 47 H 2.685974 4.466568 4.389347 9.435876 5.581485 48 H 3.436686 5.699912 5.408049 10.257108 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082733 9.042486 7.942126 6.732811 27 C 8.717602 9.627890 9.390108 8.176951 7.091270 28 C 10.097775 11.009910 10.750473 9.516774 8.453462 29 C 10.848434 11.859604 11.726862 10.548775 9.404956 30 C 10.320831 11.430483 11.459391 10.376046 9.145168 31 C 8.966041 10.097989 10.185431 9.152704 7.891697 32 H 7.855187 8.292106 8.021424 7.269322 6.775140 33 H 9.084519 10.038665 10.092019 9.194035 8.147688 34 H 5.126733 6.014301 5.856833 4.743242 3.560510 35 H 6.797683 8.066563 8.396305 7.543767 6.170799 36 H 2.929186 4.245965 5.260077 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078488 8.709050 7.443255 6.458473 42 H 11.925489 12.926100 12.765312 11.566974 10.444337 43 H 11.040959 12.202755 12.315647 11.279292 10.015952 44 H 7.088944 8.242581 8.555230 7.784570 6.554346 45 H 5.413276 6.510769 6.810495 6.097353 4.912101 46 H 6.457249 7.444832 7.323622 6.168239 4.937929 47 H 6.777347 7.933146 8.086304 7.122054 5.809949 48 H 7.837637 8.941633 8.944136 7.835768 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656151 5.649880 6.484456 7.252501 7.258332 33 H 3.142400 3.628093 4.034508 4.052572 3.612978 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308598 8.324099 9.605185 10.027071 9.207989 37 H 8.336852 9.153571 10.518956 11.155265 10.503649 38 H 10.057952 10.648561 12.032163 12.851697 12.376179 39 H 8.168857 8.220430 9.508644 10.633642 10.601884 40 H 5.918539 6.160984 7.501517 8.502988 8.335543 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902331 4.955996 4.024025 45 H 3.460243 4.489878 5.708541 6.125554 5.417831 46 H 3.319331 3.650759 4.733173 5.439842 5.223309 47 H 4.010575 4.727225 5.639677 5.964330 5.413315 48 H 2.673698 3.195870 3.932200 4.244268 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124178 4.158894 0.000000 34 H 4.436717 4.949134 4.921892 0.000000 35 H 2.822889 7.125383 4.809190 3.502664 0.000000 36 H 7.853018 8.730482 8.587294 5.259499 5.208005 37 H 9.127638 8.313580 9.264183 5.654059 6.806384 38 H 11.028601 9.041881 10.877333 7.036115 8.933879 39 H 9.453485 7.321794 9.464065 5.025924 8.083235 40 H 7.140022 6.421507 7.561731 2.777097 5.630788 41 H 3.363077 5.298587 4.172497 3.177008 4.518751 42 H 3.383904 8.037433 4.816944 6.932151 6.048095 43 H 2.131886 8.047865 4.133091 6.555889 4.557090 44 H 2.787654 5.156052 2.701676 3.637424 2.575939 45 H 4.093571 4.586327 3.795192 2.552127 3.022850 46 H 4.244914 7.387754 6.231206 2.675514 3.059591 47 H 4.434742 8.578292 6.847058 3.910608 2.518632 48 H 3.076740 7.890720 5.746371 3.774053 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829822 10.121384 7.384040 5.482515 42 H 11.088493 12.237657 13.923284 11.611195 9.522263 43 H 9.710557 11.139570 13.116400 11.558335 9.249064 44 H 6.064561 7.097560 9.047562 8.299464 6.114799 45 H 4.854264 5.511626 7.327038 6.669262 4.602871 46 H 5.806710 6.889492 8.470135 6.394082 4.056533 47 H 5.354200 6.961432 8.863241 7.540280 5.150437 48 H 6.693285 8.112034 9.929967 8.103301 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954649 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491733 6.394770 6.057136 4.763914 4.402876 47 H 4.895607 6.878812 5.992311 4.923306 4.823438 48 H 3.557414 5.140405 4.555967 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988343569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 -0.000000540 -0.000000552 2 9 0.000000037 0.000000112 -0.000000019 3 9 0.000000623 0.000000844 0.000000388 4 8 0.000000069 0.000000153 0.000000115 5 7 0.000000300 -0.000000472 -0.000000117 6 7 -0.000000812 0.000000828 0.000001077 7 7 -0.000000074 0.000000006 0.000000279 8 7 -0.000000112 -0.000000022 -0.000000252 9 7 -0.000000476 -0.000000313 -0.000000101 10 6 -0.000000282 0.000000008 0.000000641 11 6 -0.000000724 0.000001007 0.000001246 12 6 -0.000000079 -0.000000093 0.000000116 13 6 -0.000000017 0.000000008 0.000000036 14 6 0.000000106 -0.000000040 -0.000000266 15 6 0.000000468 0.000000017 -0.000000384 16 6 0.000000412 -0.000000336 -0.000000139 17 6 -0.000000316 -0.000000604 -0.000000366 18 6 0.000000002 -0.000000328 -0.000000725 19 6 -0.000000107 -0.000000541 0.000000141 20 6 -0.000000218 -0.000000426 -0.000000166 21 6 -0.000000428 -0.000000576 -0.000000256 22 6 -0.000000600 -0.000000545 -0.000000180 23 6 -0.000000362 -0.000000336 -0.000000176 24 6 -0.000000012 -0.000000167 -0.000000228 25 6 -0.000000121 -0.000000145 -0.000000275 26 6 0.000000208 0.000000271 0.000000125 27 6 0.000000347 0.000000515 0.000000200 28 6 0.000000495 0.000000684 0.000000177 29 6 0.000000469 0.000000590 0.000000308 30 6 0.000000365 0.000000405 0.000000119 31 6 0.000000361 0.000000197 -0.000000087 32 1 -0.000000419 0.000000297 0.000000848 33 1 -0.000000159 0.000000275 0.000000556 34 1 0.000000060 0.000000117 -0.000000001 35 1 0.000000157 -0.000000159 -0.000000273 36 1 -0.000000323 -0.000000767 -0.000000546 37 1 -0.000000491 -0.000000784 -0.000000412 38 1 -0.000000581 -0.000000779 -0.000000259 39 1 0.000000021 -0.000000007 -0.000000017 40 1 0.000000067 -0.000000009 -0.000000103 41 1 0.000000402 0.000000501 0.000000239 42 1 0.000000600 0.000000738 0.000000286 43 1 0.000000372 0.000000364 0.000000083 44 1 -0.000000135 -0.000000049 0.000000134 45 1 -0.000000254 -0.000000127 0.000000050 46 1 0.000000437 0.000000123 -0.000000346 47 1 0.000000452 -0.000000070 -0.000000574 48 1 0.000000516 0.000000174 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000124 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 68 DE= -3.32D-11 DEPred=-4.02D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00081 0.00278 0.00334 0.00365 0.00790 Eigenvalues --- 0.01002 0.01091 0.01420 0.01568 0.01663 Eigenvalues --- 0.01826 0.01940 0.02002 0.02124 0.02140 Eigenvalues --- 0.02177 0.02190 0.02221 0.02225 0.02231 Eigenvalues --- 0.02238 0.02245 0.02250 0.02264 0.02275 Eigenvalues --- 0.02296 0.02299 0.02322 0.02330 0.02480 Eigenvalues --- 0.02517 0.02659 0.03106 0.03304 0.03655 Eigenvalues --- 0.04368 0.04751 0.05122 0.05142 0.05457 Eigenvalues --- 0.05603 0.05679 0.05988 0.06614 0.06896 Eigenvalues --- 0.07404 0.08294 0.09104 0.09548 0.12734 Eigenvalues --- 0.15598 0.15763 0.15867 0.15990 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16021 0.16051 0.16705 0.17551 0.17697 Eigenvalues --- 0.19213 0.19648 0.21197 0.22032 0.22313 Eigenvalues --- 0.22903 0.23034 0.23383 0.23595 0.23782 Eigenvalues --- 0.24105 0.24629 0.24955 0.24998 0.25111 Eigenvalues --- 0.25347 0.25428 0.25852 0.26527 0.27056 Eigenvalues --- 0.28238 0.29152 0.29530 0.30458 0.31096 Eigenvalues --- 0.32807 0.33864 0.34263 0.34586 0.34728 Eigenvalues --- 0.34812 0.34975 0.35075 0.35133 0.35478 Eigenvalues --- 0.35533 0.35566 0.35591 0.35596 0.35665 Eigenvalues --- 0.35872 0.35973 0.36076 0.36271 0.37484 Eigenvalues --- 0.39512 0.39709 0.40491 0.42483 0.42824 Eigenvalues --- 0.43433 0.44310 0.46099 0.46373 0.46721 Eigenvalues --- 0.47180 0.47290 0.47398 0.47900 0.48163 Eigenvalues --- 0.48513 0.48969 0.50280 0.51848 0.52415 Eigenvalues --- 0.53077 0.53970 0.55627 0.59696 0.62097 Eigenvalues --- 0.66515 0.77881 1.30300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.99367132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30084 0.69916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71102 0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 -0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A43 2.11105 0.00000 -0.00000 0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 0.00000 -0.00000 2.07799 A54 2.09054 -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 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.437297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928270 6.666311 2 9 0 -2.012121 10.806878 2.820637 3 9 0 2.347915 9.408341 -0.072983 4 8 0 1.087454 8.426218 4.446917 5 7 0 1.127616 11.186069 5.097256 6 7 0 2.117647 10.906742 5.974741 7 7 0 2.737456 12.579349 4.591092 8 7 0 -0.487017 7.382619 6.488845 9 7 0 3.761079 4.252807 12.000360 10 6 0 3.055626 11.765414 5.631107 11 6 0 1.519827 12.182347 4.282818 12 6 0 -0.105030 10.428597 5.106130 13 6 0 -0.056474 9.192654 4.168624 14 6 0 -1.346584 8.331819 4.367060 15 6 0 -1.353545 7.107237 3.441431 16 6 0 -1.470727 7.876731 5.798017 17 6 0 -2.190364 7.235996 8.031298 18 6 0 -0.870749 7.018993 7.765150 19 6 0 2.981812 4.724029 11.286735 20 6 0 0.123778 6.437851 8.684454 21 6 0 -0.112267 6.381104 10.061843 22 6 0 0.818490 5.818544 10.917105 23 6 0 2.013413 5.306784 10.403155 24 6 0 2.264245 5.366867 9.030217 25 6 0 1.324746 5.928606 8.182377 26 6 0 0.058015 9.654069 2.719148 27 6 0 1.168244 9.311366 1.951940 28 6 0 1.265850 9.754695 0.644580 29 6 0 0.293957 10.539146 0.050135 30 6 0 -0.818774 10.888944 0.804419 31 6 0 -0.913279 10.444068 2.109441 32 1 0 4.001408 11.812042 6.152067 33 1 0 0.892624 12.581552 3.498821 34 1 0 0.947408 8.008156 5.317032 35 1 0 -2.208156 8.960419 4.132014 36 1 0 -2.740288 7.011958 8.932395 37 1 0 -1.024537 6.795716 10.475513 38 1 0 0.629819 5.780377 11.983600 39 1 0 3.192083 4.971417 8.633560 40 1 0 1.514466 5.970957 7.117134 41 1 0 1.950682 8.702572 2.383670 42 1 0 0.410660 10.865267 -0.976102 43 1 0 -1.614029 11.500589 0.395484 44 1 0 -0.926976 11.085919 4.822159 45 1 0 -0.255364 10.104994 6.135541 46 1 0 -0.463355 6.500802 3.615247 47 1 0 -2.237231 6.493064 3.627215 48 1 0 -1.365164 7.414055 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467684 3.896758 5.601859 2.835724 0.000000 6 N 5.938928 5.197435 6.234838 3.090072 1.352097 7 N 7.652176 5.369790 5.653373 4.471218 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360022 9 N 9.344393 12.670951 13.203870 9.034386 10.132033 10 C 7.221322 5.873635 6.212350 4.052930 2.082753 11 C 6.630953 4.062578 5.230091 3.784492 1.345253 12 C 4.112758 3.000595 5.820746 2.422003 1.446810 13 C 4.043145 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701173 3.808733 5.598839 2.951134 5.053196 16 C 1.736481 4.212323 7.169135 2.944775 4.265463 17 C 1.719293 6.319332 9.539100 5.000850 5.934700 18 C 2.540949 6.332378 8.803699 4.101892 5.336258 19 C 8.190421 11.559206 12.303975 8.004868 9.138143 20 C 3.986013 7.618058 9.511220 4.779016 6.035002 21 C 4.702219 8.696665 10.859620 6.095016 7.019410 22 C 6.074579 9.922128 11.662239 6.981092 7.923164 23 C 6.760694 10.195614 11.255405 6.787123 7.968889 24 C 6.291611 9.297306 9.960360 5.634812 7.115000 25 C 4.977280 7.980005 9.017007 4.499782 6.098997 26 C 5.267777 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827370 3.614604 2.347897 4.942246 5.156251 30 C 6.911646 2.344343 3.604156 4.792339 4.722834 31 C 5.598163 1.358265 4.058460 3.679462 3.693623 32 H 7.999972 6.947755 6.874814 4.781471 3.124604 33 H 6.828916 3.470871 4.994490 4.266573 2.134850 34 H 4.147484 4.777410 5.742317 0.975443 3.190597 35 H 2.841474 2.273225 6.216142 3.353443 4.124631 36 H 2.455447 7.230853 10.617406 6.063931 6.862374 37 H 4.426255 8.698383 11.378489 6.592649 7.268605 38 H 6.772886 10.779863 12.707288 8.000719 8.768754 39 H 7.115427 9.743019 9.808303 5.821778 7.442404 40 H 4.917062 7.367689 8.012992 3.652494 5.605976 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343930 2.553640 4.504883 5.758808 5.451807 44 H 4.190527 2.293794 6.123855 3.357491 2.075345 45 H 3.522630 3.816730 6.768173 2.733661 2.039459 46 H 4.200980 4.644607 5.473579 2.608431 5.165198 47 H 3.440673 4.394342 6.573726 3.932242 5.958818 48 H 4.593703 3.480172 4.883789 3.354583 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403490 0.000000 9 N 9.125996 11.192692 7.630127 0.000000 10 C 1.317273 1.358438 5.700432 9.874427 0.000000 11 C 2.201627 1.317294 5.650784 11.289874 2.085760 12 C 2.433804 3.601489 3.366867 10.030832 3.471661 13 C 3.305595 4.410694 2.974058 10.015582 4.294545 14 C 4.606057 5.896701 2.478267 10.049569 5.724233 15 C 5.736120 6.928349 3.180163 10.371230 6.777469 16 C 4.699853 6.424958 1.299644 8.886713 5.969723 17 C 6.021856 8.041756 2.302618 7.750648 7.334641 18 C 5.220217 7.349242 1.381460 6.858762 6.519132 19 C 8.196950 10.324601 6.490040 1.156965 9.031760 20 C 5.593660 7.829746 2.467054 5.385129 6.804527 21 C 6.492943 8.744614 3.729582 4.826003 7.658836 22 C 7.211416 9.455652 4.874440 3.504826 8.265096 23 C 7.140115 9.337801 5.087540 2.591576 8.097689 24 C 6.328320 8.482314 4.253383 3.507619 7.288460 25 C 5.503107 7.689309 2.874838 4.829183 6.601005 26 C 4.050946 4.386438 4.434767 11.359015 4.682196 27 C 4.430521 4.484112 5.200332 11.544806 4.808412 28 C 5.519364 5.071415 6.546351 12.862763 5.666722 29 C 6.209825 5.545575 7.213222 13.940835 6.346479 30 C 5.946017 5.462887 6.687082 13.797190 6.251087 31 C 4.933672 4.903660 5.360349 12.570267 5.468116 32 H 2.097515 2.150111 6.314994 9.560456 1.080776 33 H 3.230457 2.143937 6.154068 12.242230 3.145044 34 H 3.194345 4.962567 1.954998 8.166166 4.319747 35 H 5.088849 6.145444 3.317593 10.940944 6.150015 36 H 6.893228 8.935795 3.344482 7.700201 8.190633 37 H 6.857900 9.068044 4.065330 5.629713 8.050708 38 H 8.037390 10.262423 5.831538 3.484041 9.058664 39 H 6.591799 8.627217 4.893820 3.489341 7.429115 40 H 5.102045 7.179655 2.528532 5.643155 6.177313 41 H 4.216875 4.530025 4.953494 10.749821 4.598668 42 H 7.157496 6.272615 8.286139 14.944514 7.173655 43 H 6.738410 6.140218 7.440220 14.700179 7.020510 44 H 3.260411 3.963810 4.084830 10.963387 4.120344 45 H 2.509947 4.179082 2.754961 9.207389 3.738195 46 H 5.625041 6.938746 3.005948 9.654503 6.645530 47 H 6.629962 7.919561 3.470372 10.540779 7.734830 48 H 6.094974 6.952542 4.187815 11.337950 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381719 1.552040 0.000000 14 C 4.801038 2.546401 1.563585 0.000000 15 C 5.892447 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975879 2.527190 1.506703 2.481804 17 C 7.230698 4.806030 4.827240 3.916559 4.667304 18 C 6.670960 4.391140 4.280520 3.673819 4.351486 19 C 10.335316 8.959384 8.936850 8.923736 9.274902 20 C 7.370385 5.364960 5.292839 4.938519 5.488155 21 C 8.349567 6.398542 6.529774 6.144866 6.774798 22 C 9.219740 7.474818 7.595536 7.342151 7.890765 23 C 9.218216 7.666762 7.632417 7.541542 7.940003 24 C 8.339227 6.828838 6.607380 6.601065 6.881266 25 C 7.372509 5.635377 5.354624 5.241000 5.571265 26 C 3.312725 2.514789 1.525449 2.537096 3.000092 27 C 3.714718 3.580272 2.535294 3.621695 3.665541 28 C 4.381184 4.715812 3.805695 4.765106 4.657536 29 C 4.703028 5.072918 4.347160 5.118546 5.098348 30 C 4.386480 4.384754 3.844005 4.416999 4.641241 31 C 3.696645 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221268 6.625648 7.626156 33 H 1.080463 2.866003 3.582464 4.881406 5.917491 34 H 4.338332 2.647761 1.931232 2.503917 3.102244 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154757 5.767002 5.886579 4.952447 5.664170 37 H 8.592965 6.547793 6.816107 6.306863 7.048660 38 H 10.053824 8.333399 8.555027 8.272104 8.869213 39 H 8.586204 7.286599 6.950368 7.077769 7.223757 40 H 6.827499 5.151452 4.641218 4.617595 4.798690 41 H 3.987635 3.823205 2.730369 3.865650 3.818621 42 H 5.533642 6.119654 5.429922 6.168926 6.062162 43 H 5.039565 5.061268 4.689256 5.087833 5.352306 44 H 2.734938 1.090096 2.183880 2.822810 4.232999 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054636 4.216480 2.778102 2.167473 1.091062 47 H 6.849324 4.714010 3.512352 2.172934 1.092074 48 H 5.884423 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028604 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308125 6.777408 27 C 4.880026 7.248862 6.573118 10.557987 7.394237 28 C 6.129724 8.535388 7.921593 11.895696 8.771849 29 C 6.575767 8.987859 8.559760 12.934502 9.560389 30 C 5.868091 8.212981 7.964358 12.740862 9.099207 31 C 4.528527 6.855002 6.612110 11.494055 7.768915 32 H 6.749539 7.925259 7.022341 8.811601 7.094428 33 H 5.745178 7.656574 7.228631 11.258640 8.076321 34 H 2.469007 4.220081 3.205842 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821478 2.743572 2.723889 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670836 3.401869 39 H 6.182471 5.870415 4.631771 2.672967 3.401105 40 H 3.779342 4.020172 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305175 9.805947 6.940202 42 H 7.639349 10.053367 9.635628 13.953595 10.630647 43 H 6.506938 8.764962 8.657318 13.625816 9.867031 44 H 3.398066 5.168813 5.020383 9.876387 6.133999 45 H 2.560505 3.945791 3.543689 8.122123 4.482035 46 H 2.769921 4.798393 4.201927 8.595221 5.103483 47 H 2.685972 4.466552 4.389348 9.435896 5.581494 48 H 3.436685 5.699904 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082735 9.042480 7.942112 6.732798 27 C 8.717606 9.627892 9.390102 8.176936 7.091256 28 C 10.097779 11.009912 10.750467 9.516760 8.453450 29 C 10.848439 11.859606 11.726857 10.548762 9.404944 30 C 10.320836 11.430485 11.459386 10.376034 9.145157 31 C 8.966046 10.097991 10.185426 9.152692 7.891686 32 H 7.855173 8.292078 8.021362 7.269233 6.775064 33 H 9.084526 10.038660 10.091989 9.193985 8.147645 34 H 5.126738 6.014303 5.856827 4.743228 3.560494 35 H 6.797683 8.066562 8.396303 7.543764 6.170797 36 H 2.929185 4.245964 5.260078 5.268893 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078490 8.709044 7.443240 6.458458 42 H 11.925494 12.926102 12.765306 11.566962 10.444325 43 H 11.040965 12.202757 12.315642 11.279280 10.015943 44 H 7.088958 8.242588 8.555221 7.784549 6.554327 45 H 5.413287 6.510773 6.810484 6.097329 4.912078 46 H 6.457258 7.444845 7.323643 6.168266 4.937954 47 H 6.777347 7.933152 8.086321 7.122080 5.809974 48 H 7.837642 8.941642 8.944151 7.835788 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656158 5.649890 6.484471 7.252519 7.258347 33 H 3.142391 3.628075 4.034490 4.052563 3.612978 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759144 4.034348 4.986160 5.041299 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336864 9.153583 10.518967 11.155277 10.503662 38 H 10.057959 10.648567 12.032170 12.851703 12.376185 39 H 8.168836 8.220409 9.508623 10.633623 10.601865 40 H 5.918518 6.160961 7.501496 8.502969 8.335525 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319325 3.650750 4.733163 5.439833 5.223301 47 H 4.010573 4.727223 5.639674 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949116 4.921874 0.000000 35 H 2.822892 7.125381 4.809197 3.502664 0.000000 36 H 7.853027 8.730492 8.587325 5.259502 5.208006 37 H 9.127651 8.313593 9.264212 5.654070 6.806385 38 H 11.028607 9.041867 10.877340 7.036121 8.933878 39 H 9.453467 7.321678 9.463996 5.025904 8.083232 40 H 7.140005 6.421410 7.561670 2.777068 5.630786 41 H 3.363077 5.298594 4.172474 3.177008 4.518753 42 H 3.383904 8.037453 4.816935 6.932151 6.048099 43 H 2.131886 8.047881 4.133098 6.555889 4.557094 44 H 2.787651 5.156053 2.701682 3.637422 2.575941 45 H 4.093568 4.586326 3.795195 2.552126 3.022841 46 H 4.244907 7.387749 6.231193 2.675526 3.059591 47 H 4.434741 8.578288 6.847056 3.910615 2.518633 48 H 3.076735 7.890724 5.746364 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710017 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829833 10.121391 7.384017 5.482489 42 H 11.088498 12.237669 13.923291 11.611175 9.522245 43 H 9.710567 11.139583 13.116406 11.558317 9.249049 44 H 6.064594 7.097589 9.047576 8.299432 6.114769 45 H 4.854288 5.511652 7.327050 6.669228 4.602835 46 H 5.806700 6.889495 8.470145 6.394114 4.056566 47 H 5.354181 6.961423 8.863242 7.540314 5.150472 48 H 6.693274 8.112034 9.929974 8.103326 5.716676 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491725 6.394760 6.057128 4.763915 4.402879 47 H 4.895605 6.878810 5.992310 4.923310 4.823436 48 H 3.557417 5.140401 4.555960 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991692377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000040 -0.000000526 -0.000000542 2 9 0.000000126 0.000000039 -0.000000061 3 9 0.000000567 0.000000887 0.000000419 4 8 -0.000000070 0.000000228 0.000000069 5 7 0.000000197 -0.000000470 -0.000000104 6 7 -0.000000650 0.000000574 0.000000940 7 7 -0.000000425 0.000000163 0.000000450 8 7 0.000000179 -0.000000363 -0.000000064 9 7 -0.000000381 -0.000000398 -0.000000010 10 6 -0.000000346 0.000000026 0.000000642 11 6 -0.000000323 0.000001075 0.000001088 12 6 -0.000000208 -0.000000119 0.000000162 13 6 0.000000322 0.000000060 -0.000000026 14 6 0.000000106 -0.000000216 -0.000000250 15 6 0.000000563 0.000000032 -0.000000414 16 6 -0.000000228 -0.000000005 -0.000000463 17 6 -0.000000143 -0.000000535 -0.000000431 18 6 -0.000000185 -0.000000416 -0.000000313 19 6 -0.000000298 -0.000000408 -0.000000022 20 6 -0.000000177 -0.000000403 -0.000000244 21 6 -0.000000384 -0.000000481 -0.000000442 22 6 -0.000000396 -0.000000585 -0.000000192 23 6 -0.000000371 -0.000000341 -0.000000191 24 6 -0.000000086 -0.000000217 -0.000000134 25 6 -0.000000235 -0.000000196 -0.000000115 26 6 0.000000210 0.000000287 0.000000055 27 6 0.000000312 0.000000553 0.000000208 28 6 0.000000681 0.000000564 0.000000195 29 6 0.000000447 0.000000634 0.000000265 30 6 0.000000321 0.000000422 0.000000079 31 6 0.000000222 0.000000206 0.000000153 32 1 -0.000000438 0.000000309 0.000000855 33 1 -0.000000187 0.000000210 0.000000575 34 1 0.000000037 0.000000103 0.000000022 35 1 0.000000162 -0.000000132 -0.000000310 36 1 -0.000000268 -0.000000741 -0.000000582 37 1 -0.000000483 -0.000000698 -0.000000410 38 1 -0.000000538 -0.000000719 -0.000000274 39 1 -0.000000055 -0.000000069 0.000000002 40 1 0.000000029 -0.000000056 -0.000000157 41 1 0.000000396 0.000000521 0.000000228 42 1 0.000000610 0.000000744 0.000000247 43 1 0.000000361 0.000000358 0.000000062 44 1 -0.000000145 -0.000000043 0.000000114 45 1 -0.000000228 -0.000000096 0.000000135 46 1 0.000000426 0.000000121 -0.000000350 47 1 0.000000416 -0.000000080 -0.000000559 48 1 0.000000520 0.000000197 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000076 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 69 DE= 3.64D-11 DEPred=-5.44D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00282 0.00327 0.00381 0.00779 Eigenvalues --- 0.01003 0.01068 0.01363 0.01439 0.01648 Eigenvalues --- 0.01826 0.01940 0.02011 0.02123 0.02138 Eigenvalues --- 0.02177 0.02189 0.02221 0.02224 0.02231 Eigenvalues --- 0.02237 0.02244 0.02250 0.02264 0.02275 Eigenvalues --- 0.02289 0.02299 0.02312 0.02331 0.02475 Eigenvalues --- 0.02512 0.02610 0.03037 0.03286 0.03655 Eigenvalues --- 0.04258 0.04743 0.04967 0.05126 0.05427 Eigenvalues --- 0.05580 0.05648 0.05992 0.06585 0.06777 Eigenvalues --- 0.07328 0.08295 0.09003 0.09484 0.12627 Eigenvalues --- 0.15318 0.15719 0.15859 0.15953 0.15994 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16049 0.16715 0.17322 0.17664 Eigenvalues --- 0.18987 0.19466 0.21166 0.21927 0.22045 Eigenvalues --- 0.22619 0.23040 0.23268 0.23579 0.23751 Eigenvalues --- 0.24019 0.24630 0.24927 0.24995 0.25113 Eigenvalues --- 0.25232 0.25339 0.25828 0.26056 0.26477 Eigenvalues --- 0.27956 0.29045 0.29530 0.30371 0.31114 Eigenvalues --- 0.32703 0.33527 0.34203 0.34560 0.34620 Eigenvalues --- 0.34730 0.34929 0.34982 0.35105 0.35474 Eigenvalues --- 0.35533 0.35560 0.35575 0.35589 0.35658 Eigenvalues --- 0.35843 0.35932 0.36062 0.36206 0.37123 Eigenvalues --- 0.39437 0.39641 0.40344 0.42385 0.42823 Eigenvalues --- 0.43410 0.44068 0.45508 0.46098 0.46719 Eigenvalues --- 0.47131 0.47248 0.47379 0.47739 0.48140 Eigenvalues --- 0.48454 0.48849 0.50144 0.51845 0.52348 Eigenvalues --- 0.53069 0.53964 0.55543 0.59632 0.62170 Eigenvalues --- 0.66126 0.78188 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.22764387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69844 0.30156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.671888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928284 6.666316 2 9 0 -2.012122 10.806873 2.820631 3 9 0 2.347922 9.408342 -0.072980 4 8 0 1.087456 8.426222 4.446919 5 7 0 1.127611 11.186076 5.097254 6 7 0 2.117643 10.906754 5.974740 7 7 0 2.737445 12.579361 4.591088 8 7 0 -0.487015 7.382619 6.488845 9 7 0 3.761072 4.252785 12.000355 10 6 0 3.055621 11.765426 5.631101 11 6 0 1.519814 12.182361 4.282822 12 6 0 -0.105032 10.428599 5.106129 13 6 0 -0.056473 9.192655 4.168624 14 6 0 -1.346581 8.331817 4.367060 15 6 0 -1.353539 7.107233 3.441435 16 6 0 -1.470724 7.876734 5.798019 17 6 0 -2.190359 7.236010 8.031303 18 6 0 -0.870747 7.018998 7.765152 19 6 0 2.981807 4.724012 11.286732 20 6 0 0.123779 6.437852 8.684455 21 6 0 -0.112262 6.381110 10.061844 22 6 0 0.818493 5.818544 10.917105 23 6 0 2.013410 5.306773 10.403153 24 6 0 2.264239 5.366851 9.030214 25 6 0 1.324742 5.928595 8.182376 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168248 9.311367 1.951942 28 6 0 1.265854 9.754694 0.644581 29 6 0 0.293961 10.539142 0.050133 30 6 0 -0.818773 10.888938 0.804415 31 6 0 -0.913279 10.444064 2.109438 32 1 0 4.001404 11.812055 6.152058 33 1 0 0.892607 12.581566 3.498828 34 1 0 0.947408 8.008158 5.317032 35 1 0 -2.208155 8.960415 4.132012 36 1 0 -2.740281 7.011977 8.932403 37 1 0 -1.024528 6.795730 10.475516 38 1 0 0.629824 5.780380 11.983601 39 1 0 3.192072 4.971392 8.633555 40 1 0 1.514459 5.970942 7.117132 41 1 0 1.950686 8.702576 2.383675 42 1 0 0.410664 10.865261 -0.976105 43 1 0 -1.614029 11.500580 0.395477 44 1 0 -0.926981 11.085918 4.822158 45 1 0 -0.255365 10.104996 6.135540 46 1 0 -0.463347 6.500800 3.615254 47 1 0 -2.237224 6.493058 3.627220 48 1 0 -1.365156 7.414048 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898989 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467674 3.896759 5.601858 2.835726 0.000000 6 N 5.938920 5.197436 6.234837 3.090075 1.352097 7 N 7.652166 5.369788 5.653372 4.471221 2.188382 8 N 2.551974 5.244737 7.429533 2.781641 4.360026 9 N 9.344393 12.670958 13.203870 9.034390 10.132051 10 C 7.221314 5.873635 6.212345 4.052931 2.082753 11 C 6.630941 4.062578 5.230101 3.784500 1.345253 12 C 4.112748 3.000598 5.820745 2.422003 1.446810 13 C 4.043141 2.871820 4.880455 1.404792 2.497626 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701179 3.808736 5.598841 2.951132 5.053197 16 C 1.736481 4.212323 7.169136 2.944774 4.265461 17 C 1.719293 6.319330 9.539099 5.000848 5.934693 18 C 2.540949 6.332379 8.803699 4.101891 5.336258 19 C 8.190421 11.559212 12.303975 8.004871 9.138159 20 C 3.986013 7.618061 9.511219 4.779016 6.035007 21 C 4.702220 8.696667 10.859618 6.095014 7.019412 22 C 6.074579 9.922132 11.662237 6.981091 7.923169 23 C 6.760694 10.195619 11.255404 6.787126 7.968902 24 C 6.291611 9.297313 9.960361 5.634817 7.115017 25 C 4.977280 7.980010 9.017008 4.499787 6.099011 26 C 5.267774 2.371652 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648569 3.661854 28 C 7.587517 4.072764 1.343772 4.031679 4.679130 29 C 7.827369 3.614604 2.347897 4.942245 5.156251 30 C 6.911644 2.344343 3.604157 4.792339 4.722835 31 C 5.598160 1.358265 4.058460 3.679462 3.693624 32 H 7.999965 6.947755 6.874805 4.781471 3.124604 33 H 6.828903 3.470870 4.994507 4.266582 2.134850 34 H 4.147481 4.777410 5.742315 0.975443 3.190602 35 H 2.841473 2.273226 6.216142 3.353443 4.124632 36 H 2.455448 7.230851 10.617405 6.063928 6.862365 37 H 4.426255 8.698384 11.378485 6.592645 7.268600 38 H 6.772886 10.779867 12.707285 8.000718 8.768757 39 H 7.115427 9.743027 9.808306 5.821785 7.442427 40 H 4.917062 7.367695 8.012995 3.652502 5.605995 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859231 4.504276 2.586739 5.984659 6.123938 43 H 7.343928 2.553640 4.504883 5.758808 5.451808 44 H 4.190514 2.293798 6.123857 3.357491 2.075345 45 H 3.522619 3.816733 6.768172 2.733659 2.039459 46 H 4.200986 4.644610 5.473583 2.608430 5.165199 47 H 3.440683 4.394344 6.573729 3.932241 5.958819 48 H 4.593708 3.480175 4.883792 3.354581 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403496 0.000000 9 N 9.126018 11.192718 7.630128 0.000000 10 C 1.317273 1.358438 5.700438 9.874454 0.000000 11 C 2.201627 1.317294 5.650790 11.289895 2.085760 12 C 2.433804 3.601489 3.366869 10.030842 3.471661 13 C 3.305597 4.410695 2.974059 10.015587 4.294545 14 C 4.606059 5.896701 2.478266 10.049568 5.724234 15 C 5.736122 6.928351 3.180159 10.371222 6.777469 16 C 4.699854 6.424957 1.299644 8.886714 5.969723 17 C 6.021851 8.041749 2.302618 7.750648 7.334635 18 C 5.220220 7.349243 1.381460 6.858763 6.519135 19 C 8.196971 10.324624 6.490041 1.156965 9.031784 20 C 5.593669 7.829753 2.467054 5.385129 6.804536 21 C 6.492946 8.744617 3.729582 4.826003 7.658840 22 C 7.211424 9.455661 4.874440 3.504826 8.265107 23 C 7.140132 9.337819 5.087540 2.591577 8.097709 24 C 6.328344 8.482339 4.253384 3.507619 7.288485 25 C 5.503127 7.689328 2.874838 4.829183 6.601026 26 C 4.050947 4.386438 4.434768 11.359019 4.682194 27 C 4.430521 4.484111 5.200332 11.544809 4.808409 28 C 5.519364 5.071413 6.546351 12.862765 5.666717 29 C 6.209825 5.545573 7.213222 13.940838 6.346475 30 C 5.946017 5.462885 6.687083 13.797195 6.251084 31 C 4.933673 4.903658 5.360350 12.570272 5.468114 32 H 2.097515 2.150112 6.315001 9.560486 1.080776 33 H 3.230457 2.143937 6.154073 12.242249 3.145044 34 H 3.194353 4.962573 1.954997 8.166170 4.319753 35 H 5.088852 6.145444 3.317594 10.940946 6.150015 36 H 6.893220 8.935786 3.344482 7.700200 8.190626 37 H 6.857896 9.068039 4.065330 5.629713 8.050705 38 H 8.037395 10.262430 5.831538 3.484041 9.058671 39 H 6.591829 8.627249 4.893820 3.489341 7.429149 40 H 5.102071 7.179679 2.528532 5.643155 6.177339 41 H 4.216874 4.530025 4.953494 10.749823 4.598664 42 H 7.157496 6.272614 8.286139 14.944517 7.173650 43 H 6.738411 6.140215 7.440221 14.700185 7.020508 44 H 3.260411 3.963809 4.084831 10.963397 4.120344 45 H 2.509947 4.179082 2.754964 9.207399 3.738196 46 H 5.625044 6.938749 3.005942 9.654491 6.645530 47 H 6.629964 7.919562 3.470367 10.540767 7.734831 48 H 6.094976 6.952543 4.187811 11.337941 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552041 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230690 4.806022 4.827237 3.916559 4.667306 18 C 6.670961 4.391139 4.280519 3.673819 4.351483 19 C 10.335335 8.959393 8.936855 8.923736 9.274893 20 C 7.370391 5.364963 5.292840 4.938518 5.488150 21 C 8.349568 6.398541 6.529774 6.144866 6.774795 22 C 9.219747 7.474821 7.595537 7.342151 7.890759 23 C 9.218232 7.666770 7.632421 7.541542 7.939995 24 C 8.339249 6.828849 6.607385 6.601064 6.881257 25 C 7.372527 5.635386 5.354629 5.241000 5.571256 26 C 3.312731 2.514789 1.525449 2.537097 3.000094 27 C 3.714727 3.580272 2.535294 3.621696 3.665543 28 C 4.381193 4.715812 3.805695 4.765107 4.657538 29 C 4.703035 5.072920 4.347160 5.118546 5.098351 30 C 4.386484 4.384756 3.844005 4.416999 4.641243 31 C 3.696648 3.103814 2.557418 3.121890 3.619736 32 H 3.128812 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582470 4.881409 5.917498 34 H 4.338342 2.647762 1.931231 2.503915 3.102239 35 H 4.929648 2.743646 2.164489 1.092104 2.154426 36 H 8.154746 5.766993 5.886575 4.952447 5.664173 37 H 8.592958 6.547788 6.816104 6.306863 7.048658 38 H 10.053827 8.333401 8.555027 8.272104 8.869209 39 H 8.586233 7.286613 6.950375 7.077769 7.223746 40 H 6.827522 5.151464 4.641224 4.617595 4.798679 41 H 3.987645 3.823204 2.730368 3.865650 3.818623 42 H 5.533649 6.119655 5.429923 6.168927 6.062165 43 H 5.039567 5.061270 4.689257 5.087834 5.352309 44 H 2.734935 1.090095 2.183881 2.822809 4.233000 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054644 4.216480 2.778102 2.167473 1.091062 47 H 6.849329 4.714011 3.512352 2.172934 1.092074 48 H 5.884431 4.246136 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767874 10.308129 6.777409 27 C 4.880026 7.248860 6.573117 10.557989 7.394236 28 C 6.129724 8.535387 7.921593 11.895697 8.771849 29 C 6.575767 8.987858 8.559759 12.934504 9.560390 30 C 5.868091 8.212980 7.964358 12.740866 9.099208 31 C 4.528527 6.855001 6.612110 11.494060 7.768917 32 H 6.749539 7.925255 7.022344 8.811629 7.094439 33 H 5.745177 7.656564 7.228631 11.258657 8.076326 34 H 2.469005 4.220078 3.205841 7.110675 3.805753 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821477 2.743571 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670836 3.401870 39 H 6.182471 5.870414 4.631772 2.672967 3.401105 40 H 3.779342 4.020172 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305174 9.805947 6.940201 42 H 7.639349 10.053366 9.635628 13.953597 10.630647 43 H 6.506938 8.764961 8.657318 13.625821 9.867033 44 H 3.398062 5.168803 5.020380 9.876395 6.134000 45 H 2.560502 3.945782 3.543687 8.122133 4.482038 46 H 2.769921 4.798395 4.201923 8.595209 5.103476 47 H 2.685972 4.466556 4.389346 9.435885 5.581488 48 H 3.436685 5.699906 5.408050 10.257118 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082736 9.042483 7.942117 6.732801 27 C 8.717605 9.627891 9.390103 8.176939 7.091258 28 C 10.097778 11.009911 10.750468 9.516763 8.453452 29 C 10.848438 11.859606 11.726859 10.548765 9.404947 30 C 10.320837 11.430487 11.459389 10.376038 9.145160 31 C 8.966047 10.097993 10.185430 9.152696 7.891690 32 H 7.855179 8.292090 8.021385 7.269262 6.775087 33 H 9.084526 10.038665 10.092003 9.194004 8.147661 34 H 5.126736 6.014303 5.856830 4.743233 3.560499 35 H 6.797684 8.066563 8.396304 7.543765 6.170798 36 H 2.929184 4.245963 5.260077 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709044 7.443243 6.458460 42 H 11.925493 12.926102 12.765308 11.566964 10.444327 43 H 11.040966 12.202760 12.315646 11.279285 10.015946 44 H 7.088956 8.242590 8.555228 7.784558 6.554334 45 H 5.413287 6.510776 6.810492 6.097340 4.912087 46 H 6.457252 7.444838 7.323632 6.168253 4.937943 47 H 6.777344 7.933145 8.086311 7.122068 5.809962 48 H 7.837638 8.941637 8.944144 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484463 7.252513 7.258343 33 H 3.142401 3.628089 4.034506 4.052576 3.612986 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308602 8.324099 9.605186 10.027075 9.207996 37 H 8.336862 9.153579 10.518964 11.155275 10.503660 38 H 10.057959 10.648566 12.032168 12.851703 12.376186 39 H 8.168843 8.220414 9.508627 10.633627 10.601871 40 H 5.918524 6.160965 7.501500 8.502973 8.335529 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972046 4.902329 4.955995 4.024024 45 H 3.460244 4.489879 5.708542 6.125555 5.417831 46 H 3.319327 3.650754 4.733167 5.439836 5.223304 47 H 4.010575 4.727225 5.639677 5.964330 5.413316 48 H 2.673699 3.195873 3.932202 4.244267 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949120 4.921883 0.000000 35 H 2.822893 7.125381 4.809197 3.502663 0.000000 36 H 7.853025 8.730486 8.587312 5.259499 5.208006 37 H 9.127650 8.313591 9.264205 5.654066 6.806386 38 H 11.028609 9.041877 10.877341 7.036120 8.933879 39 H 9.453473 7.321715 9.464022 5.025911 8.083233 40 H 7.140010 6.421437 7.561691 2.777076 5.630786 41 H 3.363077 5.298586 4.172488 3.177007 4.518752 42 H 3.383904 8.037446 4.816948 6.932150 6.048099 43 H 2.131886 8.047877 4.133103 6.555889 4.557094 44 H 2.787654 5.156053 2.701678 3.637423 2.575941 45 H 4.093570 4.586327 3.795193 2.552126 3.022844 46 H 4.244910 7.387747 6.231202 2.675520 3.059592 47 H 4.434743 8.578287 6.847062 3.910610 2.518633 48 H 3.076738 7.890722 5.746373 3.774060 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280614 4.949822 4.294460 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829828 10.121388 7.384022 5.482494 42 H 11.088497 12.237666 13.923290 11.611179 9.522248 43 H 9.710566 11.139583 13.116408 11.558323 9.249053 44 H 6.064583 7.097583 9.047576 8.299444 6.114778 45 H 4.854278 5.511646 7.327051 6.669242 4.602847 46 H 5.806703 6.889492 8.470139 6.394100 4.056552 47 H 5.354186 6.961422 8.863237 7.540299 5.150458 48 H 6.693277 8.112032 9.929970 8.103315 5.716667 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954648 4.498831 0.000000 45 H 4.572739 7.183111 6.061513 1.771510 0.000000 46 H 3.491728 6.394763 6.057131 4.763915 4.402877 47 H 4.895606 6.878813 5.992312 4.923310 4.823436 48 H 3.557419 5.140404 4.555964 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988130027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000006 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 3.89D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000026 -0.000000512 -0.000000495 2 9 0.000000177 0.000000013 0.000000015 3 9 0.000000636 0.000000852 0.000000362 4 8 0.000000088 0.000000162 0.000000102 5 7 -0.000000526 0.000000680 0.000000889 6 7 -0.000000068 -0.000000385 -0.000000047 7 7 -0.000000568 0.000000808 0.000001078 8 7 -0.000000027 -0.000000177 -0.000000181 9 7 -0.000000376 -0.000000362 -0.000000004 10 6 -0.000000539 0.000000299 0.000000913 11 6 0.000000263 -0.000000414 0.000000010 12 6 -0.000000313 0.000000008 0.000000332 13 6 0.000000281 0.000000260 -0.000000140 14 6 0.000000143 -0.000000119 -0.000000209 15 6 0.000000566 0.000000121 -0.000000350 16 6 0.000000038 -0.000000287 -0.000000365 17 6 -0.000000299 -0.000000690 -0.000000459 18 6 -0.000000125 -0.000000308 -0.000000374 19 6 -0.000000475 -0.000000308 -0.000000199 20 6 -0.000000176 -0.000000432 -0.000000190 21 6 -0.000000362 -0.000000581 -0.000000355 22 6 -0.000000212 -0.000000680 -0.000000304 23 6 -0.000000362 -0.000000346 -0.000000138 24 6 -0.000000109 -0.000000200 0.000000089 25 6 -0.000000155 -0.000000193 -0.000000120 26 6 0.000000144 0.000000350 0.000000138 27 6 0.000000384 0.000000503 0.000000144 28 6 0.000000494 0.000000606 0.000000297 29 6 0.000000509 0.000000656 0.000000241 30 6 0.000000390 0.000000400 0.000000073 31 6 0.000000219 0.000000189 0.000000163 32 1 -0.000000463 0.000000359 0.000000864 33 1 -0.000000218 0.000000239 0.000000489 34 1 0.000000094 0.000000061 0.000000097 35 1 0.000000122 -0.000000101 -0.000000349 36 1 -0.000000288 -0.000000765 -0.000000564 37 1 -0.000000517 -0.000000717 -0.000000402 38 1 -0.000000563 -0.000000723 -0.000000322 39 1 -0.000000074 -0.000000003 -0.000000002 40 1 0.000000042 -0.000000020 -0.000000181 41 1 0.000000376 0.000000517 0.000000196 42 1 0.000000594 0.000000742 0.000000270 43 1 0.000000364 0.000000369 0.000000069 44 1 -0.000000251 -0.000000022 0.000000047 45 1 -0.000000238 -0.000000115 0.000000118 46 1 0.000000412 0.000000138 -0.000000350 47 1 0.000000411 -0.000000083 -0.000000558 48 1 0.000000530 0.000000211 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001078 RMS 0.000000390 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 0.000000090 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 70 DE= -8.64D-12 DEPred=-1.67D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00262 0.00314 0.00350 0.00789 Eigenvalues --- 0.01002 0.01088 0.01426 0.01545 0.01661 Eigenvalues --- 0.01826 0.01941 0.01992 0.02124 0.02140 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02231 Eigenvalues --- 0.02238 0.02245 0.02251 0.02264 0.02275 Eigenvalues --- 0.02294 0.02299 0.02314 0.02330 0.02500 Eigenvalues --- 0.02521 0.02694 0.03109 0.03336 0.03659 Eigenvalues --- 0.04356 0.04754 0.05011 0.05138 0.05456 Eigenvalues --- 0.05580 0.05652 0.05988 0.06587 0.06866 Eigenvalues --- 0.07317 0.08284 0.09031 0.09544 0.12724 Eigenvalues --- 0.15557 0.15732 0.15837 0.15975 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16022 0.16051 0.16703 0.17345 0.17633 Eigenvalues --- 0.19209 0.19490 0.21173 0.22029 0.22224 Eigenvalues --- 0.22699 0.23028 0.23291 0.23595 0.23741 Eigenvalues --- 0.24091 0.24631 0.24945 0.24995 0.25110 Eigenvalues --- 0.25313 0.25344 0.25851 0.26228 0.26797 Eigenvalues --- 0.27952 0.29043 0.29531 0.30436 0.31122 Eigenvalues --- 0.32815 0.33840 0.34220 0.34582 0.34697 Eigenvalues --- 0.34729 0.34946 0.35044 0.35113 0.35476 Eigenvalues --- 0.35533 0.35563 0.35574 0.35591 0.35655 Eigenvalues --- 0.35846 0.35955 0.36072 0.36252 0.37227 Eigenvalues --- 0.39461 0.39692 0.40545 0.42497 0.42824 Eigenvalues --- 0.43435 0.44262 0.45938 0.46100 0.46719 Eigenvalues --- 0.47125 0.47257 0.47394 0.47837 0.48156 Eigenvalues --- 0.48452 0.48850 0.50259 0.51847 0.52353 Eigenvalues --- 0.53075 0.53945 0.55573 0.59666 0.62266 Eigenvalues --- 0.66502 0.78446 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.71570272D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56936 0.43064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 -0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 -0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 -0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 -0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 -0.00000 -0.00000 0.00000 -0.00000 3.11402 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 -0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 -0.00000 -0.00000 -0.00000 1.22823 D6 -0.88293 -0.00000 -0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97945 -0.00000 -0.00000 -0.00000 -0.00000 -2.97946 D8 0.00211 0.00000 0.00001 0.00000 0.00001 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 -0.00000 -0.00001 -0.00000 -0.00001 -0.00336 D11 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11110 -0.00000 -0.00000 -0.00000 -0.00001 -3.11111 D13 0.03752 0.00000 0.00000 -0.00000 0.00000 0.03752 D14 -1.57937 0.00000 0.00000 -0.00000 0.00000 -1.57937 D15 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 D16 0.51956 0.00000 0.00000 -0.00000 0.00000 0.51956 D17 1.52507 -0.00000 -0.00000 -0.00000 -0.00001 1.52507 D18 -0.61769 -0.00000 -0.00000 -0.00000 -0.00000 -0.61770 D19 -2.65918 -0.00000 -0.00000 -0.00000 -0.00000 -2.65918 D20 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13603 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.820141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928270 6.666310 2 9 0 -2.012119 10.806880 2.820639 3 9 0 2.347914 9.408341 -0.072985 4 8 0 1.087454 8.426216 4.446915 5 7 0 1.127616 11.186068 5.097256 6 7 0 2.117647 10.906741 5.974741 7 7 0 2.737452 12.579352 4.591094 8 7 0 -0.487017 7.382617 6.488843 9 7 0 3.761079 4.252810 12.000361 10 6 0 3.055625 11.765416 5.631106 11 6 0 1.519823 12.182350 4.282822 12 6 0 -0.105029 10.428594 5.106131 13 6 0 -0.056473 9.192652 4.168623 14 6 0 -1.346583 8.331817 4.367058 15 6 0 -1.353544 7.107235 3.441429 16 6 0 -1.470727 7.876729 5.798016 17 6 0 -2.190363 7.235997 8.031297 18 6 0 -0.870749 7.018992 7.765149 19 6 0 2.981812 4.724031 11.286736 20 6 0 0.123778 6.437851 8.684453 21 6 0 -0.112264 6.381110 10.061843 22 6 0 0.818493 5.818551 10.917105 23 6 0 2.013413 5.306785 10.403155 24 6 0 2.264242 5.366861 9.030216 25 6 0 1.324743 5.928599 8.182376 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168244 9.311365 1.951939 28 6 0 1.265850 9.754695 0.644580 29 6 0 0.293958 10.539149 0.050135 30 6 0 -0.818773 10.888947 0.804421 31 6 0 -0.913278 10.444069 2.109442 32 1 0 4.001407 11.812043 6.152066 33 1 0 0.892618 12.581556 3.498827 34 1 0 0.947408 8.008153 5.317030 35 1 0 -2.208156 8.960417 4.132012 36 1 0 -2.740287 7.011959 8.932395 37 1 0 -1.024532 6.795727 10.475513 38 1 0 0.629823 5.780389 11.983601 39 1 0 3.192077 4.971406 8.633559 40 1 0 1.514461 5.970945 7.117133 41 1 0 1.950681 8.702570 2.383668 42 1 0 0.410660 10.865271 -0.976101 43 1 0 -1.614028 11.500593 0.395486 44 1 0 -0.926976 11.085916 4.822161 45 1 0 -0.255361 10.104990 6.135542 46 1 0 -0.463354 6.500799 3.615247 47 1 0 -2.237230 6.493062 3.627213 48 1 0 -1.365161 7.414054 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794041 0.000000 5 N 5.467682 3.896756 5.601860 2.835726 0.000000 6 N 5.938928 5.197433 6.234839 3.090074 1.352097 7 N 7.652174 5.369786 5.653378 4.471222 2.188382 8 N 2.551974 5.244734 7.429534 2.781641 4.360022 9 N 9.344392 12.670949 13.203871 9.034386 10.132031 10 C 7.221321 5.873632 6.212352 4.052933 2.082753 11 C 6.630950 4.062574 5.230097 3.784496 1.345253 12 C 4.112756 3.000595 5.820746 2.422003 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875559 2.437176 3.847284 15 C 3.701174 3.808736 5.598838 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265462 17 C 1.719293 6.319331 9.539100 5.000850 5.934698 18 C 2.540949 6.332377 8.803700 4.101892 5.336257 19 C 8.190421 11.559204 12.303976 8.004868 9.138141 20 C 3.986013 7.618057 9.511220 4.779016 6.035001 21 C 4.702219 8.696661 10.859619 6.095013 7.019404 22 C 6.074579 9.922125 11.662238 6.981090 7.923158 23 C 6.760694 10.195612 11.255406 6.787123 7.968888 24 C 6.291611 9.297307 9.960363 5.634814 7.115003 25 C 4.977280 7.980006 9.017010 4.499785 6.099000 26 C 5.267776 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661855 28 C 7.587517 4.072764 1.343772 4.031679 4.679131 29 C 7.827369 3.614604 2.347897 4.942246 5.156250 30 C 6.911645 2.344343 3.604156 4.792339 4.722833 31 C 5.598162 1.358265 4.058460 3.679462 3.693622 32 H 7.999972 6.947752 6.874815 4.781474 3.124604 33 H 6.828912 3.470866 4.994499 4.266578 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216141 3.353443 4.124632 36 H 2.455448 7.230852 10.617406 6.063930 6.862372 37 H 4.426255 8.698377 11.378486 6.592645 7.268595 38 H 6.772886 10.779858 12.707287 8.000716 8.768746 39 H 7.115426 9.743021 9.808308 5.821781 7.442410 40 H 4.917061 7.367692 8.012997 3.652499 5.605984 41 H 6.571878 4.508087 2.586707 2.253557 3.769451 42 H 8.859231 4.504276 2.586739 5.984659 6.123937 43 H 7.343929 2.553640 4.504883 5.758808 5.451805 44 H 4.190523 2.293794 6.123857 3.357491 2.075345 45 H 3.522629 3.816730 6.768173 2.733660 2.039459 46 H 4.200981 4.644610 5.473580 2.608430 5.165199 47 H 3.440675 4.394344 6.573725 3.932241 5.958819 48 H 4.593704 3.480176 4.883787 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.125994 11.192692 7.630127 0.000000 10 C 1.317273 1.358438 5.700434 9.874427 0.000000 11 C 2.201627 1.317294 5.650785 11.289873 2.085760 12 C 2.433804 3.601489 3.366866 10.030828 3.471661 13 C 3.305596 4.410696 2.974057 10.015581 4.294546 14 C 4.606058 5.896702 2.478267 10.049568 5.724234 15 C 5.736121 6.928351 3.180163 10.371231 6.777470 16 C 4.699855 6.424959 1.299644 8.886713 5.969724 17 C 6.021856 8.041754 2.302618 7.750648 7.334640 18 C 5.220218 7.349242 1.381460 6.858762 6.519133 19 C 8.196949 10.324602 6.490040 1.156965 9.031760 20 C 5.593660 7.829746 2.467054 5.385129 6.804528 21 C 6.492938 8.744609 3.729582 4.826003 7.658831 22 C 7.211411 9.455647 4.874439 3.504826 8.265092 23 C 7.140114 9.337801 5.087540 2.591577 8.097689 24 C 6.328325 8.482321 4.253383 3.507619 7.288466 25 C 5.503113 7.689316 2.874838 4.829183 6.601012 26 C 4.050946 4.386439 4.434767 11.359014 4.682195 27 C 4.430522 4.484115 5.200333 11.544807 4.808414 28 C 5.519365 5.071417 6.546351 12.862763 5.666722 29 C 6.209824 5.545575 7.213222 13.940835 6.346477 30 C 5.946015 5.462884 6.687082 13.797189 6.251084 31 C 4.933671 4.903658 5.360349 12.570266 5.468114 32 H 2.097515 2.150111 6.314997 9.560456 1.080776 33 H 3.230457 2.143937 6.154068 12.242228 3.145044 34 H 3.194348 4.962571 1.954997 8.166166 4.319751 35 H 5.088851 6.145444 3.317594 10.940944 6.150015 36 H 6.893227 8.935793 3.344482 7.700200 8.190632 37 H 6.857892 9.068034 4.065329 5.629713 8.050699 38 H 8.037382 10.262415 5.831537 3.484041 9.058656 39 H 6.591807 8.627228 4.893820 3.489341 7.429126 40 H 5.102056 7.179667 2.528533 5.643155 6.177325 41 H 4.216877 4.530031 4.953494 10.749822 4.598672 42 H 7.157495 6.272615 8.286139 14.944515 7.173653 43 H 6.738408 6.140214 7.440220 14.700179 7.020506 44 H 3.260411 3.963809 4.084828 10.963383 4.120343 45 H 2.509947 4.179081 2.754960 9.207384 3.738195 46 H 5.625043 6.938750 3.005947 9.654503 6.645532 47 H 6.629963 7.919562 3.470373 10.540781 7.734832 48 H 6.094974 6.952542 4.187814 11.337949 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481804 17 C 7.230695 4.806027 4.827239 3.916559 4.667305 18 C 6.670959 4.391138 4.280519 3.673819 4.351486 19 C 10.335315 8.959381 8.936849 8.923736 9.274902 20 C 7.370384 5.364958 5.292839 4.938518 5.488156 21 C 8.349561 6.398535 6.529771 6.144865 6.774799 22 C 9.219735 7.474812 7.595534 7.342150 7.890765 23 C 9.218216 7.666759 7.632416 7.541542 7.940003 24 C 8.339232 6.828838 6.607381 6.601065 6.881265 25 C 7.372515 5.635378 5.354626 5.241001 5.571264 26 C 3.312728 2.514789 1.525449 2.537096 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665540 28 C 4.381189 4.715812 3.805695 4.765106 4.657536 29 C 4.703030 5.072919 4.347160 5.118546 5.098350 30 C 4.386479 4.384754 3.844005 4.416999 4.641243 31 C 3.696644 3.103812 2.557418 3.121889 3.619736 32 H 3.128811 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582467 4.881406 5.917493 34 H 4.338337 2.647761 1.931231 2.503916 3.102242 35 H 4.929646 2.743646 2.164488 1.092105 2.154425 36 H 8.154753 5.766999 5.886578 4.952447 5.664171 37 H 8.592954 6.547783 6.816102 6.306862 7.048661 38 H 10.053815 8.333391 8.555023 8.272103 8.869214 39 H 8.586213 7.286601 6.950371 7.077770 7.223756 40 H 6.827510 5.151457 4.641222 4.617597 4.798688 41 H 3.987643 3.823206 2.730369 3.865649 3.818619 42 H 5.533644 6.119654 5.429922 6.168926 6.062163 43 H 5.039563 5.061268 4.689257 5.087834 5.352309 44 H 2.734937 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054640 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308124 6.777408 27 C 4.880026 7.248862 6.573118 10.557987 7.394237 28 C 6.129723 8.535388 7.921593 11.895696 8.771850 29 C 6.575767 8.987859 8.559760 12.934502 9.560389 30 C 5.868091 8.212980 7.964357 12.740862 9.099207 31 C 4.528527 6.855001 6.612109 11.494054 7.768915 32 H 6.749541 7.925260 7.022342 8.811602 7.094430 33 H 5.745177 7.656570 7.228629 11.258639 8.076320 34 H 2.469007 4.220080 3.205842 7.110671 3.805753 35 H 2.119847 4.263610 4.330990 9.801673 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931542 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805948 6.940203 42 H 7.639349 10.053367 9.635628 13.953595 10.630647 43 H 6.506938 8.764962 8.657317 13.625815 9.867031 44 H 3.398064 5.168808 5.020379 9.876382 6.133995 45 H 2.560505 3.945788 3.543685 8.122119 4.482031 46 H 2.769921 4.798393 4.201926 8.595221 5.103483 47 H 2.685972 4.466555 4.389350 9.435898 5.581495 48 H 3.436685 5.699905 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082733 9.042479 7.942114 6.732800 27 C 8.717605 9.627891 9.390103 8.176939 7.091258 28 C 10.097778 11.009911 10.750467 9.516763 8.453452 29 C 10.848437 11.859604 11.726857 10.548764 9.404947 30 C 10.320833 11.430483 11.459385 10.376036 9.145159 31 C 8.966043 10.097989 10.185425 9.152693 7.891688 32 H 7.855169 8.292074 8.021364 7.269241 6.775073 33 H 9.084519 10.038654 10.091988 9.193989 8.147650 34 H 5.126736 6.014301 5.856827 4.743229 3.560496 35 H 6.797682 8.066561 8.396303 7.543765 6.170798 36 H 2.929185 4.245964 5.260078 5.268892 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078489 8.709044 7.443243 6.458461 42 H 11.925492 12.926100 12.765307 11.566964 10.444328 43 H 11.040962 12.202754 12.315641 11.279282 10.015944 44 H 7.088950 8.242581 8.555217 7.784548 6.554327 45 H 5.413280 6.510766 6.810480 6.097328 4.912078 46 H 6.457259 7.444846 7.323643 6.168265 4.937953 47 H 6.777350 7.933155 8.086323 7.122080 5.809973 48 H 7.837642 8.941642 8.944151 7.835787 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656158 5.649891 6.484470 7.252516 7.258344 33 H 3.142394 3.628082 4.034498 4.052567 3.612978 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041298 4.089312 36 H 7.308604 8.324100 9.605187 10.027075 9.207997 37 H 8.336860 9.153579 10.518963 11.155273 10.503657 38 H 10.057955 10.648565 12.032167 12.851700 12.376181 39 H 8.168840 8.220413 9.508628 10.633627 10.601868 40 H 5.918523 6.160966 7.501501 8.502974 8.335530 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650752 4.733165 5.439835 5.223304 47 H 4.010574 4.727222 5.639674 5.964328 5.413314 48 H 2.673697 3.195868 3.932198 4.244265 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949119 4.921878 0.000000 35 H 2.822892 7.125381 4.809196 3.502664 0.000000 36 H 7.853026 8.730492 8.587320 5.259502 5.208006 37 H 9.127646 8.313585 9.264201 5.654067 6.806383 38 H 11.028603 9.041860 10.877330 7.036118 8.933877 39 H 9.453470 7.321690 9.464004 5.025907 8.083233 40 H 7.140008 6.421424 7.561680 2.777073 5.630787 41 H 3.363077 5.298596 4.172483 3.177008 4.518751 42 H 3.383904 8.037450 4.816939 6.932151 6.048098 43 H 2.131886 8.047877 4.133096 6.555889 4.557094 44 H 2.787651 5.156052 2.701680 3.637422 2.575941 45 H 4.093569 4.586326 3.795194 2.552125 3.022843 46 H 4.244910 7.387751 6.231197 2.675524 3.059591 47 H 4.434742 8.578289 6.847057 3.910614 2.518632 48 H 3.076737 7.890723 5.746366 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317711 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741494 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829830 10.121389 7.384022 5.482494 42 H 11.088497 12.237664 13.923288 11.611180 9.522250 43 H 9.710566 11.139578 13.116402 11.558320 9.249053 44 H 6.064589 7.097579 9.047567 8.299433 6.114772 45 H 4.854285 5.511642 7.327041 6.669229 4.602838 46 H 5.806701 6.889496 8.470146 6.394113 4.056563 47 H 5.354183 6.961427 8.863246 7.540313 5.150470 48 H 6.693275 8.112034 9.929975 8.103325 5.716675 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498827 0.000000 45 H 4.572741 7.183111 6.061511 1.771511 0.000000 46 H 3.491725 6.394763 6.057132 4.763915 4.402879 47 H 4.895603 6.878810 5.992312 4.923309 4.823437 48 H 3.557414 5.140402 4.555964 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991494389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 -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 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000458 -0.000000506 2 9 0.000000124 0.000000014 -0.000000082 3 9 0.000000634 0.000000883 0.000000399 4 8 0.000000070 0.000000234 0.000000091 5 7 -0.000000018 -0.000000214 0.000000299 6 7 -0.000000554 0.000000409 0.000000501 7 7 -0.000000214 0.000000293 0.000000645 8 7 0.000000054 -0.000000310 -0.000000171 9 7 -0.000000330 -0.000000500 0.000000040 10 6 -0.000000337 0.000000163 0.000000778 11 6 -0.000000402 0.000000514 0.000000821 12 6 -0.000000120 0.000000033 0.000000187 13 6 0.000000202 0.000000104 -0.000000011 14 6 0.000000079 -0.000000163 -0.000000291 15 6 0.000000482 0.000000045 -0.000000409 16 6 -0.000000026 -0.000000181 -0.000000305 17 6 -0.000000206 -0.000000497 -0.000000421 18 6 -0.000000129 -0.000000377 -0.000000474 19 6 -0.000000687 -0.000000117 -0.000000381 20 6 -0.000000187 -0.000000381 -0.000000237 21 6 -0.000000349 -0.000000529 -0.000000252 22 6 -0.000000199 -0.000000687 -0.000000294 23 6 -0.000000244 -0.000000442 -0.000000079 24 6 -0.000000122 -0.000000249 0.000000144 25 6 -0.000000055 -0.000000232 -0.000000152 26 6 0.000000227 0.000000298 0.000000046 27 6 0.000000341 0.000000569 0.000000227 28 6 0.000000583 0.000000614 0.000000254 29 6 0.000000454 0.000000605 0.000000247 30 6 0.000000325 0.000000375 0.000000105 31 6 0.000000231 0.000000208 0.000000130 32 1 -0.000000442 0.000000324 0.000000847 33 1 -0.000000211 0.000000270 0.000000508 34 1 0.000000051 0.000000091 0.000000046 35 1 0.000000149 -0.000000141 -0.000000298 36 1 -0.000000292 -0.000000731 -0.000000557 37 1 -0.000000495 -0.000000696 -0.000000403 38 1 -0.000000584 -0.000000712 -0.000000330 39 1 -0.000000104 -0.000000039 -0.000000029 40 1 0.000000036 -0.000000044 -0.000000153 41 1 0.000000402 0.000000554 0.000000234 42 1 0.000000603 0.000000738 0.000000250 43 1 0.000000343 0.000000342 0.000000060 44 1 -0.000000196 -0.000000066 0.000000107 45 1 -0.000000261 -0.000000135 0.000000097 46 1 0.000000452 0.000000121 -0.000000339 47 1 0.000000455 -0.000000070 -0.000000566 48 1 0.000000524 0.000000173 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000368 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 0.000000071 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 71 DE= -3.32D-11 DEPred=-1.82D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00280 0.00321 0.00403 0.00788 Eigenvalues --- 0.01022 0.01094 0.01431 0.01488 0.01654 Eigenvalues --- 0.01826 0.01946 0.02017 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02225 0.02231 Eigenvalues --- 0.02238 0.02247 0.02252 0.02264 0.02277 Eigenvalues --- 0.02293 0.02301 0.02316 0.02331 0.02483 Eigenvalues --- 0.02515 0.02701 0.03054 0.03326 0.03661 Eigenvalues --- 0.04330 0.04766 0.04992 0.05133 0.05453 Eigenvalues --- 0.05577 0.05653 0.05994 0.06595 0.06837 Eigenvalues --- 0.07317 0.08295 0.09054 0.09520 0.12715 Eigenvalues --- 0.15513 0.15723 0.15845 0.15971 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16022 0.16052 0.16707 0.17283 0.17653 Eigenvalues --- 0.19203 0.19461 0.21173 0.22027 0.22185 Eigenvalues --- 0.22697 0.23038 0.23318 0.23582 0.23760 Eigenvalues --- 0.24068 0.24631 0.24937 0.24995 0.25114 Eigenvalues --- 0.25334 0.25407 0.25844 0.26146 0.26658 Eigenvalues --- 0.27990 0.29037 0.29530 0.30441 0.31146 Eigenvalues --- 0.32781 0.33750 0.34198 0.34589 0.34679 Eigenvalues --- 0.34730 0.34953 0.35022 0.35133 0.35476 Eigenvalues --- 0.35533 0.35565 0.35582 0.35591 0.35659 Eigenvalues --- 0.35844 0.35959 0.36075 0.36233 0.37290 Eigenvalues --- 0.39505 0.39651 0.40579 0.42510 0.42826 Eigenvalues --- 0.43432 0.44154 0.45822 0.46099 0.46720 Eigenvalues --- 0.47128 0.47258 0.47391 0.47805 0.48140 Eigenvalues --- 0.48460 0.48878 0.50251 0.51852 0.52387 Eigenvalues --- 0.53074 0.53948 0.55576 0.59703 0.62338 Eigenvalues --- 0.66356 0.78503 1.30161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.25376740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89746091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.281828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928338 6.666339 2 9 0 -2.012133 10.806844 2.820614 3 9 0 2.347945 9.408355 -0.072967 4 8 0 1.087466 8.426242 4.446931 5 7 0 1.127593 11.186103 5.097241 6 7 0 2.117630 10.906795 5.974727 7 7 0 2.737408 12.579410 4.591073 8 7 0 -0.487008 7.382617 6.488851 9 7 0 3.761044 4.252691 12.000334 10 6 0 3.055595 11.765481 5.631087 11 6 0 1.519783 12.182391 4.282806 12 6 0 -0.105042 10.428614 5.106121 13 6 0 -0.056468 9.192664 4.168627 14 6 0 -1.346570 8.331816 4.367065 15 6 0 -1.353512 7.107222 3.441453 16 6 0 -1.470713 7.876747 5.798028 17 6 0 -2.190342 7.236061 8.031326 18 6 0 -0.870737 7.019016 7.765164 19 6 0 2.981786 4.723940 11.286717 20 6 0 0.123783 6.437851 8.684461 21 6 0 -0.112246 6.381123 10.061853 22 6 0 0.818501 5.818535 10.917107 23 6 0 2.013398 5.306726 10.403146 24 6 0 2.264215 5.366791 9.030204 25 6 0 1.324726 5.928557 8.182373 26 6 0 0.058022 9.654068 2.719147 27 6 0 1.168263 9.311377 1.951950 28 6 0 1.265869 9.754695 0.644587 29 6 0 0.293966 10.539124 0.050127 30 6 0 -0.818777 10.888909 0.804402 31 6 0 -0.913281 10.444045 2.109428 32 1 0 4.001378 11.812124 6.152044 33 1 0 0.892571 12.581585 3.498810 34 1 0 0.947417 8.008176 5.317044 35 1 0 -2.208148 8.960403 4.132007 36 1 0 -2.740262 7.012046 8.932431 37 1 0 -1.024496 6.795770 10.475532 38 1 0 0.629842 5.780381 11.983605 39 1 0 3.192032 4.971302 8.633538 40 1 0 1.514433 5.970893 7.117127 41 1 0 1.950708 8.702601 2.383691 42 1 0 0.410668 10.865237 -0.976112 43 1 0 -1.614040 11.500536 0.395456 44 1 0 -0.926996 11.085923 4.822140 45 1 0 -0.255375 10.105020 6.135535 46 1 0 -0.463317 6.500797 3.615283 47 1 0 -2.237193 6.493043 3.627237 48 1 0 -1.365124 7.414028 2.394273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898966 0.000000 3 F 8.713655 5.416536 0.000000 4 O 4.654689 4.233165 4.794042 0.000000 5 N 5.467640 3.896761 5.601848 2.835728 0.000000 6 N 5.938889 5.197437 6.234819 3.090072 1.352097 7 N 7.652130 5.369791 5.653366 4.471230 2.188382 8 N 2.551974 5.244740 7.429537 2.781646 4.360048 9 N 9.344391 12.670981 13.203875 9.034403 10.132125 10 C 7.221281 5.873637 6.212331 4.052935 2.082753 11 C 6.630905 4.062581 5.230095 3.784507 1.345253 12 C 4.112715 3.000599 5.820741 2.422003 1.446810 13 C 4.043128 2.871819 4.880455 1.404792 2.497624 14 C 2.845480 2.993368 5.875565 2.437176 3.847284 15 C 3.701201 3.808730 5.598851 2.951131 5.053196 16 C 1.736481 4.212316 7.169139 2.944773 4.265459 17 C 1.719293 6.319317 9.539102 5.000844 5.934676 18 C 2.540948 6.332378 8.803701 4.101892 5.336268 19 C 8.190419 11.559232 12.303980 8.004883 9.138227 20 C 3.986013 7.618067 9.511222 4.779021 6.035038 21 C 4.702221 8.696673 10.859615 6.095011 7.019431 22 C 6.074580 9.922143 11.662235 6.981092 7.923204 23 C 6.760693 10.195635 11.255408 6.787136 7.968961 24 C 6.291609 9.297330 9.960370 5.634835 7.115090 25 C 4.977278 7.980023 9.017017 4.499804 6.099073 26 C 5.267765 2.371651 3.619395 2.356385 3.024310 27 C 6.426001 3.620209 2.345494 2.648571 3.661845 28 C 7.587515 4.072764 1.343772 4.031680 4.679122 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911632 2.344343 3.604156 4.792339 4.722833 31 C 5.598145 1.358265 4.058460 3.679462 3.693623 32 H 7.999934 6.947757 6.874789 4.781474 3.124604 33 H 6.828866 3.470873 4.994507 4.266591 2.134850 34 H 4.147473 4.777410 5.742317 0.975443 3.190611 35 H 2.841470 2.273217 6.216144 3.353443 4.124632 36 H 2.455448 7.230835 10.617407 6.063923 6.862342 37 H 4.426258 8.698385 11.378479 6.592636 7.268598 38 H 6.772887 10.779878 12.707281 8.000715 8.768785 39 H 7.115424 9.743047 9.808321 5.821811 7.442517 40 H 4.917057 7.367707 8.013010 3.652530 5.606068 41 H 6.571880 4.508087 2.586707 2.253558 3.769438 42 H 8.859225 4.504276 2.586739 5.984660 6.123933 43 H 7.343912 2.553640 4.504882 5.758809 5.451808 44 H 4.190477 2.293799 6.123850 3.357490 2.075344 45 H 3.522581 3.816734 6.768169 2.733661 2.039459 46 H 4.201006 4.644607 5.473598 2.608430 5.165200 47 H 3.440718 4.394335 6.573739 3.932241 5.958818 48 H 4.593727 3.480171 4.883799 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412289 6.403521 0.000000 9 N 9.126109 11.192821 7.630127 0.000000 10 C 1.317273 1.358438 5.700464 9.874563 0.000000 11 C 2.201627 1.317294 5.650812 11.289979 2.085760 12 C 2.433804 3.601489 3.366888 10.030893 3.471661 13 C 3.305593 4.410698 2.974067 10.015606 4.294545 14 C 4.606058 5.896704 2.478265 10.049565 5.724235 15 C 5.736119 6.928354 3.180143 10.371185 6.777470 16 C 4.699854 6.424957 1.299644 8.886713 5.969723 17 C 6.021836 8.041732 2.302619 7.750646 7.334620 18 C 5.220233 7.349255 1.381459 6.858762 6.519149 19 C 8.197055 10.324717 6.490040 1.156965 9.031882 20 C 5.593707 7.829791 2.467053 5.385128 6.804577 21 C 6.492970 8.744640 3.729582 4.826003 7.658865 22 C 7.211467 9.455705 4.874440 3.504826 8.265154 23 C 7.140206 9.337897 5.087540 2.591576 8.097792 24 C 6.328435 8.482434 4.253382 3.507618 7.288589 25 C 5.503204 7.689405 2.874837 4.829183 6.601110 26 C 4.050939 4.386439 4.434773 11.359035 4.682190 27 C 4.430507 4.484108 5.200337 11.544819 4.808399 28 C 5.519350 5.071410 6.546355 12.862774 5.666707 29 C 6.209816 5.545572 7.213225 13.940851 6.346469 30 C 5.946012 5.462886 6.687086 13.797212 6.251082 31 C 4.933669 4.903660 5.360354 12.570291 5.468113 32 H 2.097515 2.150111 6.315028 9.560611 1.080776 33 H 3.230456 2.143937 6.154092 12.242325 3.145044 34 H 3.194360 4.962589 1.955002 8.166182 4.319766 35 H 5.088852 6.145444 3.317596 10.940950 6.150016 36 H 6.893200 8.935760 3.344482 7.700198 8.190603 37 H 6.857895 9.068036 4.065330 5.629713 8.050703 38 H 8.037428 10.262464 5.831538 3.484041 9.058708 39 H 6.591942 8.627370 4.893819 3.489340 7.429280 40 H 5.102162 7.179771 2.528529 5.643155 6.177438 41 H 4.216856 4.530020 4.953500 10.749830 4.598652 42 H 7.157486 6.272612 8.286141 14.944529 7.173644 43 H 6.738409 6.140218 7.440223 14.700204 7.020507 44 H 3.260412 3.963806 4.084848 10.963450 4.120343 45 H 2.509951 4.179081 2.754989 9.207456 3.738197 46 H 5.625041 6.938757 3.005921 9.654444 6.645533 47 H 6.629962 7.919565 3.470349 10.540720 7.734832 48 H 6.094969 6.952545 4.187797 11.337904 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563586 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481804 17 C 7.230671 4.806006 4.827231 3.916559 4.667314 18 C 6.670971 4.391145 4.280521 3.673818 4.351475 19 C 10.335411 8.959440 8.936872 8.923733 9.274859 20 C 7.370422 5.364985 5.292848 4.938516 5.488132 21 C 8.349588 6.398556 6.529777 6.144865 6.774781 22 C 9.219784 7.474846 7.595545 7.342149 7.890739 23 C 9.218296 7.666811 7.632436 7.541539 7.939965 24 C 8.339327 6.828899 6.607406 6.601061 6.881220 25 C 7.372591 5.635430 5.354647 5.240996 5.571224 26 C 3.312732 2.514788 1.525449 2.537097 3.000096 27 C 3.714725 3.580268 2.535294 3.621699 3.665551 28 C 4.381189 4.715809 3.805695 4.765110 4.657545 29 C 4.703034 5.072917 4.347159 5.118547 5.098354 30 C 4.386485 4.384755 3.844005 4.416997 4.641242 31 C 3.696650 3.103814 2.557417 3.121887 3.619734 32 H 3.128812 4.457661 5.221267 6.625650 7.626156 33 H 1.080463 2.866001 3.582473 4.881409 5.917501 34 H 4.338355 2.647769 1.931233 2.503913 3.102231 35 H 4.929646 2.743646 2.164489 1.092104 2.154425 36 H 8.154720 5.766972 5.886567 4.952447 5.664184 37 H 8.592956 6.547787 6.816100 6.306863 7.048654 38 H 10.053856 8.333421 8.555032 8.272103 8.869192 39 H 8.586332 7.286674 6.950401 7.077764 7.223703 40 H 6.827599 5.151516 4.641248 4.617589 4.798638 41 H 3.987641 3.823200 2.730369 3.865656 3.818633 42 H 5.533647 6.119653 5.429922 6.168927 6.062168 43 H 5.039570 5.061271 4.689256 5.087830 5.352306 44 H 2.734932 1.090096 2.183879 2.822807 4.232998 45 H 3.301403 1.089498 2.177312 2.731748 4.177413 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718318 3.028604 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434612 2.793558 24 C 5.540445 4.933052 3.762725 2.453572 2.418296 25 C 4.158728 3.753409 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767875 10.308143 6.777414 27 C 4.880029 7.248860 6.573120 10.557998 7.394241 28 C 6.129725 8.535387 7.921594 11.895706 8.771853 29 C 6.575767 8.987855 8.559760 12.934515 9.560393 30 C 5.868087 8.212973 7.964357 12.740881 9.099213 31 C 4.528523 6.854992 6.612109 11.494076 7.768922 32 H 6.749541 7.925241 7.022360 8.811741 7.094483 33 H 5.745174 7.656545 7.228638 11.258725 8.076353 34 H 2.469003 4.220073 3.205841 7.110686 3.805757 35 H 2.119847 4.263609 4.330992 9.801679 5.703158 36 H 3.490550 1.079160 2.204015 6.596963 2.931542 37 H 4.821479 2.743573 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670835 3.401869 39 H 6.182469 5.870413 4.631771 2.672966 3.401105 40 H 3.779338 4.020170 2.684688 4.592766 2.146740 41 H 4.903658 7.155055 6.305178 9.805954 6.940206 42 H 7.639349 10.053363 9.635628 13.953607 10.630650 43 H 6.506933 8.764952 8.657316 13.625837 9.867037 44 H 3.398058 5.168786 5.020387 9.876444 6.134022 45 H 2.560500 3.945763 3.543696 8.122186 4.482066 46 H 2.769921 4.798401 4.201911 8.595164 5.103451 47 H 2.685975 4.466572 4.389338 9.435841 5.581466 48 H 3.436685 5.699914 5.408043 10.257083 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782217 2.419620 1.396955 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040926 9.082741 9.042495 7.942133 6.732815 27 C 8.717604 9.627893 9.390112 8.176953 7.091271 28 C 10.097777 11.009913 10.750475 9.516774 8.453462 29 C 10.848439 11.859610 11.726867 10.548777 9.404956 30 C 10.320839 11.430494 11.459401 10.376052 9.145171 31 C 8.966050 10.098001 10.185443 9.152712 7.891702 32 H 7.855207 8.292143 8.021479 7.269379 6.775179 33 H 9.084543 10.038698 10.092060 9.194073 8.147717 34 H 5.126734 6.014304 5.856840 4.743251 3.560517 35 H 6.797689 8.066569 8.396308 7.543767 6.170798 36 H 2.929185 4.245963 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078487 8.709050 7.443256 6.458474 42 H 11.925493 12.926105 12.765316 11.566975 10.444336 43 H 11.040970 12.202768 12.315659 11.279299 10.015956 44 H 7.088974 8.242619 8.555270 7.784607 6.554375 45 H 5.413305 6.510806 6.810540 6.097398 4.912138 46 H 6.457231 7.444808 7.323592 6.168206 4.937900 47 H 6.777330 7.933123 8.086273 7.122020 5.809920 48 H 7.837626 8.941617 8.944114 7.835743 6.553168 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656151 5.649874 6.484452 7.252505 7.258340 33 H 3.142404 3.628091 4.034507 4.052578 3.612991 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034350 4.986160 5.041296 4.089308 36 H 7.308596 8.324098 9.605185 10.027070 9.207987 37 H 8.336859 9.153574 10.518959 11.155272 10.503659 38 H 10.057962 10.648565 12.032167 12.851705 12.376192 39 H 8.168864 8.220433 9.508644 10.633643 10.601888 40 H 5.918541 6.160984 7.501515 8.502985 8.335541 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972041 4.902323 4.955990 4.024021 45 H 3.460243 4.489877 5.708540 6.125554 5.417830 46 H 3.319333 3.650766 4.733179 5.439844 5.223307 47 H 4.010576 4.727232 5.639683 5.964332 5.413312 48 H 2.673699 3.195878 3.932207 4.244270 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124190 4.158894 0.000000 34 H 4.436717 4.949134 4.921895 0.000000 35 H 2.822888 7.125382 4.809194 3.502662 0.000000 36 H 7.853015 8.730464 8.587286 5.259494 5.208005 37 H 9.127648 8.313589 9.264202 5.654057 6.806392 38 H 11.028615 9.041918 10.877368 7.036118 8.933886 39 H 9.453493 7.321864 9.464109 5.025936 8.083233 40 H 7.140023 6.421546 7.561757 2.777107 5.630783 41 H 3.363077 5.298573 4.172489 3.177008 4.518756 42 H 3.383904 8.037438 4.816951 6.932151 6.048096 43 H 2.131886 8.047877 4.133107 6.555889 4.557088 44 H 2.787652 5.156053 2.701672 3.637428 2.575940 45 H 4.093570 4.586329 3.795190 2.552135 3.022846 46 H 4.244911 7.387750 6.231210 2.675510 3.059592 47 H 4.434738 8.578289 6.847062 3.910604 2.518631 48 H 3.076736 7.890719 5.746376 3.774050 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317711 0.000000 38 H 4.710017 2.458075 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949889 2.472454 0.000000 41 H 8.230989 8.829821 10.121384 7.384042 5.482516 42 H 11.088493 12.237663 13.923292 11.611194 9.522259 43 H 9.710555 11.139583 13.116416 11.558340 9.249062 44 H 6.064561 7.097588 9.047602 8.299502 6.114823 45 H 4.854254 5.511647 7.327075 6.669310 4.602906 46 H 5.806713 6.889480 8.470112 6.394045 4.056501 47 H 5.354206 6.961423 8.863219 7.540241 5.150405 48 H 6.693288 8.112029 9.929953 8.103272 5.716628 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461775 5.954643 4.498830 0.000000 45 H 4.572736 7.183110 6.061514 1.771511 0.000000 46 H 3.491744 6.394771 6.057132 4.763914 4.402878 47 H 4.895618 6.878814 5.992305 4.923307 4.823437 48 H 3.557426 5.140407 4.555961 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981368864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000043 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 4.22D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1662. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000166 -0.000000497 -0.000000516 2 9 0.000000061 0.000000105 -0.000000022 3 9 0.000000651 0.000000821 0.000000374 4 8 0.000000201 0.000000267 0.000000100 5 7 -0.000000219 0.000000362 0.000000803 6 7 -0.000000398 -0.000000107 0.000000426 7 7 -0.000000258 0.000000548 0.000001043 8 7 -0.000000035 -0.000000093 -0.000000335 9 7 -0.000000377 -0.000000315 -0.000000001 10 6 -0.000000442 0.000000408 0.000000523 11 6 -0.000000123 -0.000000046 0.000000181 12 6 -0.000000154 0.000000195 0.000000200 13 6 -0.000000077 -0.000000188 -0.000000043 14 6 0.000000134 0.000000194 -0.000000256 15 6 0.000000385 0.000000001 -0.000000396 16 6 0.000000202 -0.000000377 -0.000000276 17 6 -0.000000269 -0.000000784 -0.000000503 18 6 -0.000000126 -0.000000274 -0.000000342 19 6 -0.000000226 -0.000000512 0.000000016 20 6 -0.000000261 -0.000000424 -0.000000205 21 6 -0.000000451 -0.000000580 -0.000000216 22 6 -0.000000670 -0.000000476 -0.000000117 23 6 -0.000000271 -0.000000373 -0.000000134 24 6 -0.000000008 -0.000000239 -0.000000291 25 6 -0.000000110 -0.000000176 -0.000000289 26 6 0.000000250 0.000000280 0.000000102 27 6 0.000000320 0.000000462 0.000000232 28 6 0.000000483 0.000000717 0.000000140 29 6 0.000000501 0.000000598 0.000000320 30 6 0.000000360 0.000000428 0.000000150 31 6 0.000000305 0.000000236 -0.000000118 32 1 -0.000000500 0.000000294 0.000000874 33 1 -0.000000187 0.000000317 0.000000562 34 1 0.000000065 0.000000035 -0.000000001 35 1 0.000000189 -0.000000179 -0.000000254 36 1 -0.000000293 -0.000000708 -0.000000575 37 1 -0.000000431 -0.000000721 -0.000000405 38 1 -0.000000561 -0.000000700 -0.000000244 39 1 0.000000011 -0.000000029 -0.000000033 40 1 0.000000070 -0.000000040 -0.000000114 41 1 0.000000395 0.000000452 0.000000230 42 1 0.000000600 0.000000738 0.000000280 43 1 0.000000381 0.000000371 0.000000094 44 1 -0.000000220 -0.000000082 0.000000227 45 1 -0.000000236 -0.000000173 0.000000065 46 1 0.000000489 0.000000112 -0.000000316 47 1 0.000000499 -0.000000038 -0.000000580 48 1 0.000000515 0.000000193 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000076 Search for a local minimum. Step number 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 72 DE= 3.18D-12 DEPred=-3.28D-11 R=-9.70D-02 Trust test=-9.70D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00260 0.00315 0.00358 0.00792 Eigenvalues --- 0.01011 0.01090 0.01430 0.01548 0.01659 Eigenvalues --- 0.01826 0.01945 0.02003 0.02124 0.02139 Eigenvalues --- 0.02178 0.02189 0.02221 0.02228 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02300 0.02319 0.02331 0.02499 Eigenvalues --- 0.02524 0.02746 0.03090 0.03315 0.03663 Eigenvalues --- 0.04363 0.04755 0.05015 0.05132 0.05463 Eigenvalues --- 0.05580 0.05650 0.05990 0.06584 0.06880 Eigenvalues --- 0.07342 0.08292 0.09088 0.09529 0.12727 Eigenvalues --- 0.15550 0.15749 0.15850 0.15980 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16050 0.16711 0.17424 0.17654 Eigenvalues --- 0.19218 0.19496 0.21203 0.22029 0.22275 Eigenvalues --- 0.22783 0.23036 0.23342 0.23598 0.23760 Eigenvalues --- 0.24080 0.24631 0.24946 0.24995 0.25110 Eigenvalues --- 0.25351 0.25447 0.25852 0.26218 0.26863 Eigenvalues --- 0.28063 0.29050 0.29529 0.30447 0.31127 Eigenvalues --- 0.32815 0.33818 0.34213 0.34592 0.34718 Eigenvalues --- 0.34732 0.34959 0.35042 0.35136 0.35478 Eigenvalues --- 0.35533 0.35567 0.35588 0.35591 0.35660 Eigenvalues --- 0.35850 0.35964 0.36078 0.36248 0.37390 Eigenvalues --- 0.39476 0.39688 0.40537 0.42501 0.42826 Eigenvalues --- 0.43436 0.44281 0.46098 0.46129 0.46721 Eigenvalues --- 0.47138 0.47267 0.47399 0.47877 0.48144 Eigenvalues --- 0.48488 0.48944 0.50334 0.51869 0.52397 Eigenvalues --- 0.53077 0.53942 0.55603 0.59762 0.62358 Eigenvalues --- 0.66404 0.77915 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.30583978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06744278D-03 Quartic linear search produced a step of -0.53277. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 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-0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.583781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973637 7.928298 6.666323 2 9 0 -2.012127 10.806862 2.820625 3 9 0 2.347931 9.408349 -0.072975 4 8 0 1.087459 8.426229 4.446923 5 7 0 1.127604 11.186086 5.097250 6 7 0 2.117636 10.906769 5.974737 7 7 0 2.737432 12.579380 4.591085 8 7 0 -0.487012 7.382618 6.488847 9 7 0 3.761061 4.252750 12.000348 10 6 0 3.055609 11.765448 5.631100 11 6 0 1.519804 12.182369 4.282814 12 6 0 -0.105036 10.428604 5.106126 13 6 0 -0.056471 9.192659 4.168625 14 6 0 -1.346577 8.331817 4.367062 15 6 0 -1.353529 7.107230 3.441440 16 6 0 -1.470720 7.876737 5.798021 17 6 0 -2.190353 7.236024 8.031310 18 6 0 -0.870742 7.019003 7.765156 19 6 0 2.981799 4.723986 11.286727 20 6 0 0.123781 6.437851 8.684457 21 6 0 -0.112252 6.381122 10.061848 22 6 0 0.818500 5.818548 10.917107 23 6 0 2.013406 5.306756 10.403151 24 6 0 2.264227 5.366822 9.030210 25 6 0 1.324734 5.928574 8.182374 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168253 9.311372 1.951945 28 6 0 1.265860 9.754696 0.644584 29 6 0 0.293962 10.539136 0.050131 30 6 0 -0.818775 10.888927 0.804410 31 6 0 -0.913280 10.444057 2.109434 32 1 0 4.001391 11.812083 6.152060 33 1 0 0.892598 12.581569 3.498818 34 1 0 0.947412 8.008165 5.317037 35 1 0 -2.208152 8.960411 4.132010 36 1 0 -2.740274 7.011995 8.932411 37 1 0 -1.024510 6.795758 10.475523 38 1 0 0.629837 5.780394 11.983604 39 1 0 3.192052 4.971347 8.633548 40 1 0 1.514445 5.970912 7.117129 41 1 0 1.950695 8.702586 2.383680 42 1 0 0.410665 10.865254 -0.976107 43 1 0 -1.614034 11.500563 0.395470 44 1 0 -0.926987 11.085920 4.822151 45 1 0 -0.255369 10.105005 6.135538 46 1 0 -0.463337 6.500799 3.615262 47 1 0 -2.237213 6.493054 3.627224 48 1 0 -1.365145 7.414043 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898982 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654694 4.233166 4.794041 0.000000 5 N 5.467664 3.896760 5.601854 2.835726 0.000000 6 N 5.938910 5.197437 6.234830 3.090074 1.352097 7 N 7.652155 5.369791 5.653371 4.471224 2.188382 8 N 2.551974 5.244738 7.429535 2.781643 4.360033 9 N 9.344391 12.670967 13.203873 9.034396 10.132078 10 C 7.221303 5.873637 6.212342 4.052933 2.082753 11 C 6.630932 4.062580 5.230094 3.784500 1.345253 12 C 4.112739 3.000598 5.820743 2.422003 1.446810 13 C 4.043137 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875562 2.437176 3.847284 15 C 3.701186 3.808731 5.598845 2.951132 5.053196 16 C 1.736481 4.212320 7.169137 2.944773 4.265461 17 C 1.719293 6.319326 9.539101 5.000847 5.934689 18 C 2.540948 6.332379 8.803700 4.101891 5.336262 19 C 8.190419 11.559219 12.303978 8.004876 9.138184 20 C 3.986013 7.618063 9.511220 4.779018 6.035018 21 C 4.702220 8.696667 10.859615 6.095011 7.019413 22 C 6.074579 9.922134 11.662235 6.981090 7.923177 23 C 6.760693 10.195625 11.255406 6.787130 7.968924 24 C 6.291609 9.297321 9.960367 5.634827 7.115049 25 C 4.977278 7.980017 9.017014 4.499797 6.099039 26 C 5.267772 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661850 28 C 7.587517 4.072764 1.343772 4.031679 4.679127 29 C 7.827367 3.614604 2.347897 4.942246 5.156249 30 C 6.911640 2.344343 3.604156 4.792339 4.722834 31 C 5.598156 1.358265 4.058460 3.679462 3.693624 32 H 7.999954 6.947757 6.874803 4.781474 3.124604 33 H 6.828894 3.470872 4.994499 4.266582 2.134850 34 H 4.147479 4.777410 5.742316 0.975443 3.190604 35 H 2.841472 2.273222 6.216144 3.353443 4.124632 36 H 2.455448 7.230846 10.617406 6.063927 6.862359 37 H 4.426257 8.698379 11.378479 6.592637 7.268589 38 H 6.772887 10.779867 12.707281 8.000714 8.768760 39 H 7.115425 9.743038 9.808316 5.821800 7.442468 40 H 4.917059 7.367704 8.013006 3.652519 5.606032 41 H 6.571879 4.508087 2.586707 2.253557 3.769444 42 H 8.859229 4.504276 2.586739 5.984659 6.123936 43 H 7.343923 2.553640 4.504882 5.758808 5.451808 44 H 4.190504 2.293798 6.123854 3.357491 2.075345 45 H 3.522608 3.816733 6.768171 2.733660 2.039459 46 H 4.200992 4.644607 5.473588 2.608430 5.165200 47 H 3.440693 4.394338 6.573733 3.932241 5.958819 48 H 4.593713 3.480170 4.883795 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403504 0.000000 9 N 9.126051 11.192755 7.630127 0.000000 10 C 1.317273 1.358438 5.700446 9.874493 0.000000 11 C 2.201627 1.317294 5.650796 11.289925 2.085760 12 C 2.433803 3.601489 3.366876 10.030862 3.471660 13 C 3.305595 4.410697 2.974061 10.015595 4.294546 14 C 4.606058 5.896703 2.478266 10.049568 5.724234 15 C 5.736121 6.928352 3.180155 10.371211 6.777470 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021846 8.041745 2.302619 7.750646 7.334630 18 C 5.220223 7.349247 1.381459 6.858762 6.519139 19 C 8.197001 10.324657 6.490040 1.156965 9.031819 20 C 5.593681 7.829766 2.467054 5.385129 6.804549 21 C 6.492947 8.744618 3.729581 4.826003 7.658840 22 C 7.211433 9.455670 4.874439 3.504826 8.265116 23 C 7.140158 9.337846 5.087540 2.591576 8.097738 24 C 6.328382 8.482378 4.253384 3.507619 7.288528 25 C 5.503161 7.689362 2.874839 4.829183 6.601062 26 C 4.050944 4.386440 4.434770 11.359026 4.682194 27 C 4.430516 4.484111 5.200334 11.544813 4.808407 28 C 5.519359 5.071413 6.546352 12.862769 5.666716 29 C 6.209822 5.545575 7.213223 13.940843 6.346475 30 C 5.946016 5.462888 6.687084 13.797202 6.251086 31 C 4.933672 4.903661 5.360351 12.570280 5.468115 32 H 2.097515 2.150111 6.315009 9.560531 1.080776 33 H 3.230456 2.143937 6.154079 12.242276 3.145044 34 H 3.194354 4.962578 1.954998 8.166175 4.319757 35 H 5.088850 6.145444 3.317595 10.940947 6.150015 36 H 6.893214 8.935779 3.344482 7.700197 8.190618 37 H 6.857883 9.068025 4.065328 5.629713 8.050690 38 H 8.037397 10.262431 5.831537 3.484041 9.058672 39 H 6.591880 8.627303 4.893821 3.489340 7.429207 40 H 5.102115 7.179724 2.528533 5.643155 6.177387 41 H 4.216868 4.530024 4.953496 10.749827 4.598662 42 H 7.157493 6.272615 8.286140 14.944522 7.173650 43 H 6.738411 6.140219 7.440222 14.700192 7.020510 44 H 3.260411 3.963808 4.084838 10.963417 4.120343 45 H 2.509948 4.179081 2.754973 9.207421 3.738195 46 H 5.625043 6.938752 3.005937 9.654477 6.645533 47 H 6.629963 7.919563 3.470363 10.540752 7.734832 48 H 6.094973 6.952544 4.187807 11.337930 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230686 4.806019 4.827236 3.916559 4.667309 18 C 6.670964 4.391142 4.280520 3.673819 4.351482 19 C 10.335362 8.959411 8.936862 8.923735 9.274883 20 C 7.370402 5.364971 5.292843 4.938518 5.488146 21 C 8.349569 6.398543 6.529773 6.144865 6.774792 22 C 9.219755 7.474827 7.595538 7.342150 7.890755 23 C 9.218254 7.666785 7.632427 7.541541 7.939986 24 C 8.339281 6.828871 6.607396 6.601064 6.881245 25 C 7.372555 5.635407 5.354638 5.241000 5.571246 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714723 3.580270 2.535294 3.621697 3.665545 28 C 4.381188 4.715811 3.805695 4.765108 4.657540 29 C 4.703032 5.072918 4.347160 5.118546 5.098351 30 C 4.386484 4.384755 3.844005 4.416998 4.641241 31 C 3.696649 3.103814 2.557418 3.121888 3.619734 32 H 3.128811 4.457660 5.221268 6.625649 7.626157 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338344 2.647765 1.931232 2.503915 3.102238 35 H 4.929647 2.743646 2.164489 1.092104 2.154425 36 H 8.154740 5.766988 5.886574 4.952447 5.664177 37 H 8.592947 6.547780 6.816098 6.306861 7.048659 38 H 10.053829 8.333403 8.555026 8.272103 8.869205 39 H 8.586276 7.286643 6.950390 7.077769 7.223732 40 H 6.827559 5.151492 4.641239 4.617595 4.798665 41 H 3.987639 3.823203 2.730369 3.865653 3.818627 42 H 5.533646 6.119654 5.429922 6.168926 6.062165 43 H 5.039569 5.061270 4.689257 5.087832 5.352305 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718317 3.028604 2.501399 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434612 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418296 25 C 4.158730 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308134 6.777411 27 C 4.880027 7.248861 6.573118 10.557993 7.394238 28 C 6.129725 8.535388 7.921593 11.895701 8.771851 29 C 6.575767 8.987858 8.559759 12.934509 9.560391 30 C 5.868089 8.212978 7.964358 12.740872 9.099210 31 C 4.528526 6.854998 6.612109 11.494066 7.768919 32 H 6.749540 7.925250 7.022348 8.811668 7.094452 33 H 5.745176 7.656560 7.228634 11.258681 8.076335 34 H 2.469004 4.220076 3.205840 7.110679 3.805755 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931542 37 H 4.821476 2.743574 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870412 4.631771 2.672967 3.401105 40 H 3.779341 4.020169 2.684688 4.592766 2.146740 41 H 4.903655 7.155054 6.305176 9.805951 6.940203 42 H 7.639349 10.053366 9.635628 13.953601 10.630648 43 H 6.506937 8.764959 8.657317 13.625827 9.867034 44 H 3.398062 5.168800 5.020384 9.876414 6.134009 45 H 2.560503 3.945778 3.543691 8.122153 4.482049 46 H 2.769921 4.798397 4.201920 8.595196 5.103470 47 H 2.685973 4.466562 4.389345 9.435871 5.581482 48 H 3.436685 5.699909 5.408048 10.257107 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082736 9.042487 7.942126 6.732809 27 C 8.717602 9.627890 9.390107 8.176948 7.091266 28 C 10.097775 11.009910 10.750471 9.516770 8.453458 29 C 10.848436 11.859606 11.726862 10.548772 9.404953 30 C 10.320835 11.430487 11.459393 10.376046 9.145167 31 C 8.966046 10.097994 10.185435 9.152705 7.891697 32 H 7.855179 8.292100 8.021417 7.269310 6.775126 33 H 9.084527 10.038673 10.092023 9.194033 8.147685 34 H 5.126733 6.014301 5.856834 4.743242 3.560509 35 H 6.797684 8.066564 8.396306 7.543767 6.170799 36 H 2.929186 4.245964 5.260075 5.268889 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709047 7.443251 6.458468 42 H 11.925491 12.926101 12.765311 11.566971 10.444333 43 H 11.040965 12.202761 12.315651 11.279292 10.015952 44 H 7.088959 8.242598 8.555244 7.784580 6.554354 45 H 5.413289 6.510784 6.810510 6.097366 4.912111 46 H 6.457248 7.444831 7.323621 6.168239 4.937929 47 H 6.777343 7.933141 8.086300 7.122052 5.809948 48 H 7.837636 8.941632 8.944135 7.835768 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649884 6.484463 7.252513 7.258345 33 H 3.142398 3.628083 4.034499 4.052571 3.612985 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041298 4.089311 36 H 7.308601 8.324099 9.605186 10.027074 9.207994 37 H 8.336856 9.153573 10.518957 11.155269 10.503655 38 H 10.057957 10.648562 12.032165 12.851701 12.376185 39 H 8.168855 8.220426 9.508638 10.633638 10.601882 40 H 5.918536 6.160978 7.501510 8.502982 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972044 4.902326 4.955992 4.024022 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319328 3.650757 4.733170 5.439837 5.223303 47 H 4.010574 4.727227 5.639679 5.964329 5.413312 48 H 2.673697 3.195874 3.932203 4.244266 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949125 4.921884 0.000000 35 H 2.822891 7.125381 4.809196 3.502663 0.000000 36 H 7.853023 8.730478 8.587307 5.259497 5.208006 37 H 9.127644 8.313574 9.264195 5.654058 6.806385 38 H 11.028608 9.041878 10.877344 7.036116 8.933880 39 H 9.453485 7.321781 9.464060 5.025925 8.083235 40 H 7.140019 6.421490 7.561722 2.777095 5.630787 41 H 3.363077 5.298585 4.172482 3.177008 4.518754 42 H 3.383904 8.037447 4.816944 6.932151 6.048098 43 H 2.131886 8.047880 4.133103 6.555889 4.557092 44 H 2.787653 5.156052 2.701678 3.637425 2.575940 45 H 4.093570 4.586327 3.795193 2.552130 3.022844 46 H 4.244908 7.387751 6.231201 2.675519 3.059591 47 H 4.434739 8.578289 6.847059 3.910609 2.518632 48 H 3.076734 7.890722 5.746369 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829821 10.121384 7.384034 5.482508 42 H 11.088496 12.237660 13.923288 11.611190 9.522257 43 H 9.710563 11.139578 13.116408 11.558334 9.249061 44 H 6.064579 7.097578 9.047581 8.299472 6.114803 45 H 4.854273 5.511638 7.327054 6.669274 4.602878 46 H 5.806706 6.889491 8.470133 6.394082 4.056534 47 H 5.354193 6.961428 8.863236 7.540278 5.150437 48 H 6.693281 8.112032 9.929966 8.103302 5.716654 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954645 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491734 6.394764 6.057129 4.763915 4.402879 47 H 4.895611 6.878811 5.992307 4.923309 4.823437 48 H 3.557422 5.140403 4.555959 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985627094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= -0.000011 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000029 -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 3.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000073 -0.000000443 -0.000000507 2 9 0.000000091 0.000000050 -0.000000017 3 9 0.000000648 0.000000843 0.000000361 4 8 0.000000137 0.000000209 0.000000120 5 7 -0.000000265 0.000000236 0.000000377 6 7 -0.000000285 0.000000015 0.000000481 7 7 -0.000000404 0.000000368 0.000000771 8 7 -0.000000089 -0.000000232 -0.000000318 9 7 -0.000000428 -0.000000349 -0.000000056 10 6 -0.000000364 0.000000337 0.000000789 11 6 -0.000000221 0.000000255 0.000000523 12 6 -0.000000196 -0.000000032 0.000000145 13 6 0.000000101 0.000000082 0.000000016 14 6 0.000000152 -0.000000050 -0.000000219 15 6 0.000000448 0.000000042 -0.000000393 16 6 0.000000102 -0.000000253 -0.000000285 17 6 -0.000000248 -0.000000566 -0.000000454 18 6 -0.000000113 -0.000000377 -0.000000380 19 6 -0.000000284 -0.000000427 -0.000000017 20 6 -0.000000202 -0.000000407 -0.000000234 21 6 -0.000000372 -0.000000570 -0.000000261 22 6 -0.000000432 -0.000000541 -0.000000242 23 6 -0.000000350 -0.000000351 -0.000000141 24 6 -0.000000135 -0.000000221 -0.000000128 25 6 -0.000000069 -0.000000228 -0.000000198 26 6 0.000000188 0.000000297 0.000000105 27 6 0.000000385 0.000000495 0.000000196 28 6 0.000000474 0.000000673 0.000000250 29 6 0.000000493 0.000000617 0.000000245 30 6 0.000000373 0.000000402 0.000000123 31 6 0.000000297 0.000000221 0.000000008 32 1 -0.000000443 0.000000322 0.000000875 33 1 -0.000000159 0.000000267 0.000000581 34 1 0.000000076 0.000000075 0.000000006 35 1 0.000000126 -0.000000142 -0.000000290 36 1 -0.000000294 -0.000000719 -0.000000560 37 1 -0.000000467 -0.000000684 -0.000000381 38 1 -0.000000552 -0.000000683 -0.000000274 39 1 -0.000000037 -0.000000078 -0.000000032 40 1 0.000000043 -0.000000075 -0.000000139 41 1 0.000000392 0.000000521 0.000000231 42 1 0.000000597 0.000000739 0.000000284 43 1 0.000000352 0.000000357 0.000000080 44 1 -0.000000182 -0.000000069 0.000000132 45 1 -0.000000253 -0.000000142 0.000000096 46 1 0.000000454 0.000000126 -0.000000338 47 1 0.000000462 -0.000000073 -0.000000576 48 1 0.000000528 0.000000164 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000358 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 0.000000052 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 73 DE= -2.73D-11 DEPred=-2.58D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00289 0.00327 0.00420 0.00790 Eigenvalues --- 0.01011 0.01093 0.01445 0.01509 0.01656 Eigenvalues --- 0.01827 0.01944 0.02012 0.02123 0.02139 Eigenvalues --- 0.02178 0.02189 0.02221 0.02226 0.02232 Eigenvalues --- 0.02238 0.02247 0.02251 0.02264 0.02277 Eigenvalues --- 0.02294 0.02301 0.02319 0.02331 0.02491 Eigenvalues --- 0.02518 0.02733 0.03085 0.03310 0.03661 Eigenvalues --- 0.04336 0.04764 0.04991 0.05136 0.05458 Eigenvalues --- 0.05574 0.05650 0.05996 0.06586 0.06832 Eigenvalues --- 0.07342 0.08296 0.09085 0.09523 0.12715 Eigenvalues --- 0.15516 0.15735 0.15856 0.15973 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16021 0.16051 0.16723 0.17345 0.17676 Eigenvalues --- 0.19218 0.19446 0.21227 0.22028 0.22231 Eigenvalues --- 0.22720 0.23049 0.23351 0.23593 0.23767 Eigenvalues --- 0.24066 0.24631 0.24939 0.24994 0.25119 Eigenvalues --- 0.25356 0.25445 0.25849 0.26154 0.26749 Eigenvalues --- 0.27999 0.29049 0.29530 0.30431 0.31138 Eigenvalues --- 0.32800 0.33804 0.34196 0.34591 0.34697 Eigenvalues --- 0.34731 0.34957 0.35029 0.35132 0.35475 Eigenvalues --- 0.35533 0.35566 0.35588 0.35591 0.35660 Eigenvalues --- 0.35845 0.35969 0.36076 0.36242 0.37362 Eigenvalues --- 0.39498 0.39706 0.40523 0.42506 0.42826 Eigenvalues --- 0.43429 0.44200 0.45932 0.46099 0.46723 Eigenvalues --- 0.47135 0.47265 0.47396 0.47815 0.48142 Eigenvalues --- 0.48468 0.48902 0.50242 0.51859 0.52399 Eigenvalues --- 0.53074 0.53949 0.55597 0.59735 0.62354 Eigenvalues --- 0.66341 0.77873 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.22878340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06112327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 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-0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00001 0.00001 3.11403 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22824 D6 -0.88293 0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 -0.00000 0.00000 -0.00001 -0.00001 -3.11111 D13 0.03752 -0.00000 0.00000 -0.00001 -0.00001 0.03751 D14 -1.57937 0.00000 0.00000 0.00000 0.00000 -1.57937 D15 2.56105 -0.00000 0.00000 0.00000 0.00000 2.56105 D16 0.51956 0.00000 0.00000 0.00000 0.00000 0.51957 D17 1.52507 0.00000 0.00000 0.00001 0.00001 1.52508 D18 -0.61769 -0.00000 0.00000 0.00001 0.00001 -0.61768 D19 -2.65918 0.00000 0.00000 0.00001 0.00001 -2.65916 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D24 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D25 3.13718 -0.00000 0.00000 0.00000 0.00000 3.13719 D26 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D27 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D28 0.01212 0.00000 0.00000 0.00000 0.00000 0.01212 D29 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D30 0.90093 0.00000 0.00000 0.00001 0.00001 0.90093 D31 3.01875 -0.00000 0.00000 0.00000 0.00000 3.01875 D32 -1.14635 0.00000 0.00000 0.00000 0.00000 -1.14634 D33 3.03098 0.00000 0.00000 0.00000 0.00000 3.03099 D34 -1.13438 0.00000 0.00000 0.00000 0.00000 -1.13438 D35 0.98371 0.00000 0.00000 0.00000 0.00000 0.98371 D36 -1.16157 -0.00000 0.00000 0.00001 0.00001 -1.16157 D37 0.95625 -0.00000 0.00000 0.00000 0.00000 0.95625 D38 3.07434 -0.00000 0.00000 0.00000 0.00000 3.07434 D39 -1.04379 -0.00000 0.00000 0.00000 0.00000 -1.04379 D40 1.08601 0.00000 0.00000 0.00000 0.00000 1.08602 D41 -3.13219 -0.00000 0.00000 0.00000 0.00000 -3.13219 D42 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D43 -1.02791 0.00000 0.00000 0.00001 0.00001 -1.02790 D44 1.03707 -0.00000 0.00000 0.00001 0.00001 1.03708 D45 1.01613 0.00000 0.00000 0.00001 0.00001 1.01613 D46 -3.13726 0.00000 0.00000 0.00001 0.00001 -3.13725 D47 -1.07228 -0.00000 0.00000 0.00001 0.00001 -1.07227 D48 -0.01604 -0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D50 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 D51 -1.06052 0.00000 0.00000 0.00000 0.00000 -1.06052 D52 -2.11073 -0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04915 -0.00000 0.00000 0.00000 0.00000 1.04915 D54 0.99896 -0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09440 -0.00000 0.00000 0.00000 0.00000 3.09440 D56 -1.09615 -0.00000 0.00000 0.00000 0.00000 -1.09614 D57 -1.14519 0.00000 0.00000 0.00001 0.00001 -1.14519 D58 0.95025 0.00000 0.00000 0.00001 0.00001 0.95025 D59 3.04289 0.00000 0.00000 0.00001 0.00001 3.04289 D60 3.07541 -0.00000 0.00000 0.00000 0.00000 3.07542 D61 -1.11233 -0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 -0.00000 0.00000 0.00000 0.00000 0.98031 D63 2.37983 -0.00000 0.00000 -0.00003 -0.00003 2.37980 D64 -0.79167 -0.00000 0.00000 -0.00002 -0.00002 -0.79169 D65 -1.75181 -0.00000 0.00000 -0.00003 -0.00003 -1.75184 D66 1.35988 -0.00000 0.00000 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0.00000 -3.13981 D85 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D87 -3.11642 0.00000 0.00000 0.00000 0.00000 -3.11642 D88 0.01592 0.00000 0.00000 0.00000 0.00000 0.01592 D89 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D90 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D91 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D92 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D93 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D96 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D97 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.290532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973625 7.928319 6.666326 2 9 0 -2.012129 10.806850 2.820624 3 9 0 2.347941 9.408366 -0.072972 4 8 0 1.087467 8.426233 4.446925 5 7 0 1.127591 11.186093 5.097250 6 7 0 2.117627 10.906783 5.974735 7 7 0 2.737399 12.579414 4.591097 8 7 0 -0.487008 7.382605 6.488841 9 7 0 3.761049 4.252722 12.000346 10 6 0 3.055588 11.765478 5.631106 11 6 0 1.519778 12.182388 4.282822 12 6 0 -0.105042 10.428600 5.106126 13 6 0 -0.056467 9.192656 4.168623 14 6 0 -1.346568 8.331806 4.367056 15 6 0 -1.353507 7.107217 3.441438 16 6 0 -1.470714 7.876732 5.798017 17 6 0 -2.190343 7.236045 8.031315 18 6 0 -0.870737 7.019006 7.765155 19 6 0 2.981789 4.723963 11.286724 20 6 0 0.123783 6.437847 8.684455 21 6 0 -0.112224 6.381174 10.061853 22 6 0 0.818524 5.818594 10.917112 23 6 0 2.013400 5.306739 10.403148 24 6 0 2.264196 5.366749 9.030200 25 6 0 1.324706 5.928508 8.182364 26 6 0 0.058023 9.654068 2.719147 27 6 0 1.168260 9.311379 1.951945 28 6 0 1.265867 9.754706 0.644585 29 6 0 0.293966 10.539142 0.050133 30 6 0 -0.818775 10.888926 0.804411 31 6 0 -0.913279 10.444053 2.109434 32 1 0 4.001368 11.812122 6.152066 33 1 0 0.892565 12.581584 3.498828 34 1 0 0.947417 8.008162 5.317035 35 1 0 -2.208147 8.960394 4.131998 36 1 0 -2.740261 7.012029 8.932421 37 1 0 -1.024457 6.795862 10.475531 38 1 0 0.629882 5.780484 11.983614 39 1 0 3.191998 4.971225 8.633533 40 1 0 1.514396 5.970805 7.117114 41 1 0 1.950704 8.702597 2.383681 42 1 0 0.410668 10.865262 -0.976105 43 1 0 -1.614036 11.500558 0.395470 44 1 0 -0.926998 11.085909 4.822152 45 1 0 -0.255372 10.104999 6.135538 46 1 0 -0.463314 6.500790 3.615269 47 1 0 -2.237190 6.493037 3.627216 48 1 0 -1.365116 7.414028 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898964 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794043 0.000000 5 N 5.467638 3.896754 5.601853 2.835729 0.000000 6 N 5.938888 5.197430 6.234826 3.090075 1.352096 7 N 7.652128 5.369783 5.653384 4.471238 2.188382 8 N 2.551974 5.244737 7.429538 2.781646 4.360043 9 N 9.344390 12.670969 13.203884 9.034401 10.132101 10 C 7.221280 5.873630 6.212346 4.052942 2.082753 11 C 6.630903 4.062572 5.230105 3.784511 1.345254 12 C 4.112712 3.000595 5.820744 2.422003 1.446810 13 C 4.043127 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875562 2.437175 3.847285 15 C 3.701202 3.808737 5.598847 2.951129 5.053196 16 C 1.736481 4.212315 7.169138 2.944774 4.265458 17 C 1.719293 6.319312 9.539102 5.000843 5.934669 18 C 2.540948 6.332371 8.803702 4.101890 5.336258 19 C 8.190418 11.559221 12.303988 8.004881 9.138204 20 C 3.986012 7.618059 9.511225 4.779020 6.035023 21 C 4.702220 8.696646 10.859603 6.094993 7.019378 22 C 6.074579 9.922117 11.662226 6.981077 7.923153 23 C 6.760691 10.195625 11.255415 6.787134 7.968941 24 C 6.291606 9.297338 9.960393 5.634851 7.115106 25 C 4.977275 7.980034 9.017039 4.499825 6.099097 26 C 5.267763 2.371651 3.619395 2.356385 3.024310 27 C 6.425999 3.620209 2.345494 2.648572 3.661850 28 C 7.587513 4.072764 1.343772 4.031681 4.679125 29 C 7.827360 3.614604 2.347897 4.942247 5.156245 30 C 6.911630 2.344343 3.604156 4.792339 4.722829 31 C 5.598143 1.358265 4.058460 3.679462 3.693619 32 H 7.999933 6.947750 6.874807 4.781483 3.124603 33 H 6.828862 3.470863 4.994515 4.266593 2.134850 34 H 4.147474 4.777409 5.742318 0.975443 3.190613 35 H 2.841471 2.273219 6.216139 3.353442 4.124632 36 H 2.455449 7.230830 10.617407 6.063922 6.862334 37 H 4.426257 8.698340 11.378452 6.592604 7.268518 38 H 6.772888 10.779841 12.707263 8.000691 8.768714 39 H 7.115421 9.743068 9.808358 5.821840 7.442557 40 H 4.917053 7.367736 8.013050 3.652576 5.606131 41 H 6.571878 4.508087 2.586707 2.253560 3.769446 42 H 8.859223 4.504276 2.586739 5.984661 6.123932 43 H 7.343910 2.553641 4.504882 5.758809 5.451802 44 H 4.190470 2.293795 6.123856 3.357491 2.075344 45 H 3.522581 3.816732 6.768170 2.733658 2.039459 46 H 4.201007 4.644614 5.473598 2.608429 5.165202 47 H 3.440721 4.394340 6.573733 3.932240 5.958819 48 H 4.593729 3.480180 4.883791 3.354572 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403519 0.000000 9 N 9.126081 11.192793 7.630127 0.000000 10 C 1.317273 1.358438 5.700463 9.874533 0.000000 11 C 2.201627 1.317294 5.650808 11.289954 2.085760 12 C 2.433803 3.601489 3.366881 10.030872 3.471661 13 C 3.305595 4.410703 2.974065 10.015600 4.294549 14 C 4.606060 5.896707 2.478265 10.049566 5.724238 15 C 5.736120 6.928360 3.180146 10.371197 6.777475 16 C 4.699854 6.424958 1.299645 8.886713 5.969725 17 C 6.021830 8.041724 2.302619 7.750644 7.334613 18 C 5.220224 7.349247 1.381459 6.858761 6.519140 19 C 8.197029 10.324692 6.490040 1.156965 9.031855 20 C 5.593692 7.829777 2.467054 5.385128 6.804562 21 C 6.492912 8.744581 3.729576 4.826003 7.658804 22 C 7.211410 9.455645 4.874436 3.504826 8.265092 23 C 7.140182 9.337875 5.087539 2.591577 8.097768 24 C 6.328454 8.482458 4.253387 3.507619 7.288613 25 C 5.503233 7.689437 2.874843 4.829183 6.601143 26 C 4.050941 4.386445 4.434772 11.359032 4.682195 27 C 4.430513 4.484124 5.200337 11.544822 4.808412 28 C 5.519355 5.071423 6.546355 12.862778 5.666718 29 C 6.209816 5.545577 7.213225 13.940851 6.346472 30 C 5.946009 5.462885 6.687085 13.797208 6.251081 31 C 4.933666 4.903659 5.360352 12.570285 5.468111 32 H 2.097515 2.150112 6.315027 9.560578 1.080776 33 H 3.230456 2.143937 6.154087 12.242301 3.145044 34 H 3.194364 4.962596 1.955001 8.166180 4.319774 35 H 5.088853 6.145445 3.317596 10.940949 6.150018 36 H 6.893192 8.935750 3.344482 7.700193 8.190594 37 H 6.857808 9.067944 4.065318 5.629715 8.050609 38 H 8.037348 10.262377 5.831532 3.484041 9.058618 39 H 6.591990 8.627426 4.893827 3.489340 7.429337 40 H 5.102235 7.179848 2.528542 5.643156 6.177518 41 H 4.216868 4.530042 4.953500 10.749836 4.598671 42 H 7.157486 6.272617 8.286141 14.944531 7.173647 43 H 6.738403 6.140212 7.440222 14.700198 7.020502 44 H 3.260410 3.963805 4.084839 10.963426 4.120341 45 H 2.509947 4.179079 2.754979 9.207429 3.738194 46 H 5.625043 6.938766 3.005924 9.654459 6.645540 47 H 6.629965 7.919570 3.470355 10.540739 7.734837 48 H 6.094968 6.952548 4.187798 11.337915 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561282 1.535069 0.000000 16 C 5.456880 2.975871 2.527187 1.506703 2.481805 17 C 7.230664 4.805998 4.827228 3.916559 4.667319 18 C 6.670961 4.391134 4.280517 3.673817 4.351480 19 C 10.335388 8.959421 8.936867 8.923734 9.274870 20 C 7.370409 5.364971 5.292844 4.938517 5.488140 21 C 8.349534 6.398511 6.529754 6.144858 6.774793 22 C 9.219731 7.474804 7.595525 7.342144 7.890752 23 C 9.218276 7.666792 7.632431 7.541540 7.939975 24 C 8.339346 6.828908 6.607418 6.601067 6.881226 25 C 7.372618 5.635446 5.354663 5.241004 5.571227 26 C 3.312735 2.514788 1.525448 2.537097 3.000096 27 C 3.714733 3.580270 2.535294 3.621697 3.665547 28 C 4.381196 4.715811 3.805695 4.765108 4.657543 29 C 4.703035 5.072917 4.347159 5.118546 5.098355 30 C 4.386482 4.384754 3.844005 4.416998 4.641247 31 C 3.696647 3.103812 2.557417 3.121888 3.619738 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582474 4.881409 5.917502 34 H 4.338359 2.647768 1.931232 2.503912 3.102229 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154711 5.766964 5.886565 4.952448 5.664190 37 H 8.592871 6.547719 6.816062 6.306849 7.048665 38 H 10.053780 8.333364 8.555003 8.272095 8.869207 39 H 8.586378 7.286702 6.950426 7.077776 7.223706 40 H 6.827665 5.151563 4.641286 4.617603 4.798635 41 H 3.987654 3.823204 2.730369 3.865653 3.818625 42 H 5.533648 6.119653 5.429922 6.168926 6.062169 43 H 5.039563 5.061268 4.689256 5.087832 5.352312 44 H 2.734932 1.090096 2.183880 2.822807 4.232998 45 H 3.301402 1.089498 2.177312 2.731749 4.177413 46 H 6.054654 4.216481 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403438 3.772191 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540448 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397761 26 C 3.869807 6.254687 5.767872 10.308140 6.777412 27 C 4.880027 7.248859 6.573119 10.558001 7.394241 28 C 6.129725 8.535386 7.921594 11.895709 8.771854 29 C 6.575766 8.987853 8.559758 12.934516 9.560392 30 C 5.868087 8.212970 7.964354 12.740877 9.099210 31 C 4.528523 6.854989 6.612105 11.494070 7.768918 32 H 6.749543 7.925234 7.022352 8.811712 7.094469 33 H 5.745172 7.656536 7.228628 11.258703 8.076339 34 H 2.469003 4.220073 3.205840 7.110684 3.805756 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204015 6.596958 2.931539 37 H 4.821468 2.743582 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870406 4.631770 2.672966 3.401105 40 H 3.779346 4.020160 2.684686 4.592767 2.146740 41 H 4.903657 7.155055 6.305178 9.805960 6.940208 42 H 7.639348 10.053362 9.635627 13.953609 10.630650 43 H 6.506933 8.764949 8.657313 13.625832 9.867033 44 H 3.398053 5.168774 5.020373 9.876421 6.134005 45 H 2.560499 3.945755 3.543682 8.122160 4.482047 46 H 2.769921 4.798405 4.201916 8.595178 5.103459 47 H 2.685977 4.466581 4.389348 9.435859 5.581479 48 H 3.436686 5.699918 5.408046 10.257093 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082723 9.042492 7.942148 6.732833 27 C 8.717588 9.627880 9.390113 8.176972 7.091291 28 C 10.097762 11.009900 10.750478 9.516794 8.453483 29 C 10.848421 11.859594 11.726867 10.548795 9.404975 30 C 10.320817 11.430474 11.459397 10.376066 9.145187 31 C 8.966027 10.097980 10.185437 9.152725 7.891717 32 H 7.855143 8.292077 8.021454 7.269406 6.775215 33 H 9.084491 10.038648 10.092040 9.194090 8.147740 34 H 5.126717 6.014290 5.856838 4.743265 3.560536 35 H 6.797679 8.066561 8.396307 7.543773 6.170806 36 H 2.929193 4.245967 5.260071 5.268880 4.273238 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389397 2.141724 1.082834 41 H 8.282452 9.078477 8.709055 7.443277 6.458496 42 H 11.925476 12.926090 12.765317 11.566994 10.444355 43 H 11.040947 12.202746 12.315653 11.279312 10.015971 44 H 7.088925 8.242572 8.555248 7.784612 6.554387 45 H 5.413254 6.510758 6.810515 6.097401 4.912150 46 H 6.457246 7.444825 7.323604 6.168212 4.937903 47 H 6.777355 7.933148 8.086289 7.122025 5.809920 48 H 7.837634 8.941627 8.944122 7.835749 6.553172 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649888 6.484464 7.252510 7.258339 33 H 3.142405 3.628098 4.034513 4.052578 3.612985 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041293 4.089306 36 H 7.308594 8.324097 9.605184 10.027069 9.207985 37 H 8.336822 9.153543 10.518928 11.155237 10.503620 38 H 10.057934 10.648542 12.032144 12.851679 12.376161 39 H 8.168892 8.220466 9.508678 10.633675 10.601917 40 H 5.918579 6.161024 7.501554 8.503022 8.335576 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319336 3.650766 4.733180 5.439849 5.223314 47 H 4.010575 4.727227 5.639679 5.964331 5.413314 48 H 2.673697 3.195869 3.932201 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949142 4.921897 0.000000 35 H 2.822887 7.125385 4.809193 3.502662 0.000000 36 H 7.853012 8.730455 8.587276 5.259494 5.208006 37 H 9.127608 8.313491 9.264121 5.654029 6.806374 38 H 11.028584 9.041821 10.877296 7.036097 8.933874 39 H 9.453519 7.321928 9.464151 5.025961 8.083245 40 H 7.140057 6.421631 7.561816 2.777152 5.630798 41 H 3.363076 5.298594 4.172500 3.177010 4.518751 42 H 3.383904 8.037443 4.816950 6.932152 6.048093 43 H 2.131886 8.047872 4.133098 6.555889 4.557088 44 H 2.787652 5.156050 2.701673 3.637427 2.575941 45 H 4.093570 4.586325 3.795190 2.552131 3.022850 46 H 4.244918 7.387759 6.231214 2.675508 3.059592 47 H 4.434741 8.578295 6.847062 3.910603 2.518630 48 H 3.076740 7.890722 5.746375 3.774046 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317736 0.000000 38 H 4.710027 2.458078 0.000000 39 H 6.280598 4.949823 4.294459 0.000000 40 H 4.741476 4.290158 4.949890 2.472455 0.000000 41 H 8.230989 8.829794 10.121365 7.384077 5.482558 42 H 11.088491 12.237629 13.923266 11.611227 9.522296 43 H 9.710552 11.139542 13.116383 11.558367 9.249095 44 H 6.064548 7.097514 9.047539 8.299526 6.114864 45 H 4.854245 5.511572 7.327012 6.669331 4.602948 46 H 5.806717 6.889495 8.470131 6.394048 4.056494 47 H 5.354216 6.961454 8.863251 7.540239 5.150390 48 H 6.693293 8.112035 9.929965 8.103277 5.716628 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954646 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491739 6.394777 6.057140 4.763915 4.402876 47 H 4.895610 6.878813 5.992309 4.923307 4.823438 48 H 3.557413 5.140407 4.555969 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983315440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000014 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2738 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000283 -0.000000477 -0.000000444 2 9 0.000000086 0.000000082 -0.000000131 3 9 0.000000721 0.000000804 0.000000299 4 8 0.000000390 0.000000144 0.000000059 5 7 -0.000000315 0.000000302 0.000000431 6 7 -0.000000223 0.000000142 0.000000654 7 7 -0.000000118 0.000000335 0.000000785 8 7 -0.000000078 -0.000000090 -0.000000332 9 7 -0.000000418 -0.000000361 -0.000000044 10 6 -0.000000414 0.000000326 0.000000641 11 6 -0.000000457 0.000000036 0.000000592 12 6 -0.000000057 0.000000013 0.000000038 13 6 -0.000000211 0.000000093 0.000000160 14 6 0.000000221 0.000000086 -0.000000281 15 6 0.000000217 0.000000021 -0.000000375 16 6 0.000000160 -0.000000363 -0.000000268 17 6 -0.000000166 -0.000000568 -0.000000604 18 6 -0.000000157 -0.000000450 -0.000000128 19 6 -0.000000343 -0.000000368 -0.000000078 20 6 -0.000000235 -0.000000344 -0.000000359 21 6 -0.000000412 -0.000000623 -0.000000249 22 6 -0.000000610 -0.000000485 -0.000000229 23 6 -0.000000201 -0.000000443 -0.000000126 24 6 -0.000000160 -0.000000157 -0.000000223 25 6 0.000000048 -0.000000187 -0.000000188 26 6 0.000000371 0.000000223 0.000000101 27 6 0.000000446 0.000000415 0.000000227 28 6 0.000000367 0.000000706 0.000000382 29 6 0.000000550 0.000000586 0.000000127 30 6 0.000000355 0.000000426 0.000000149 31 6 0.000000145 0.000000319 0.000000005 32 1 -0.000000451 0.000000312 0.000000853 33 1 -0.000000146 0.000000374 0.000000532 34 1 0.000000101 0.000000106 -0.000000024 35 1 0.000000102 -0.000000141 -0.000000221 36 1 -0.000000306 -0.000000714 -0.000000633 37 1 -0.000000443 -0.000000786 -0.000000325 38 1 -0.000000606 -0.000000721 -0.000000225 39 1 0.000000028 -0.000000040 -0.000000056 40 1 0.000000116 -0.000000080 -0.000000085 41 1 0.000000379 0.000000532 0.000000252 42 1 0.000000590 0.000000746 0.000000296 43 1 0.000000323 0.000000383 0.000000100 44 1 -0.000000202 -0.000000109 0.000000177 45 1 -0.000000301 -0.000000175 0.000000077 46 1 0.000000536 0.000000109 -0.000000316 47 1 0.000000529 -0.000000054 -0.000000589 48 1 0.000000532 0.000000113 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000368 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 0.000000068 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 74 DE= 1.68D-11 DEPred=-2.29D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00261 0.00319 0.00355 0.00792 Eigenvalues --- 0.01007 0.01092 0.01430 0.01563 0.01663 Eigenvalues --- 0.01827 0.01944 0.02012 0.02124 0.02140 Eigenvalues --- 0.02178 0.02189 0.02221 0.02227 0.02231 Eigenvalues --- 0.02239 0.02246 0.02252 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02322 0.02331 0.02496 Eigenvalues --- 0.02525 0.02723 0.03087 0.03313 0.03659 Eigenvalues --- 0.04369 0.04756 0.05063 0.05138 0.05468 Eigenvalues --- 0.05586 0.05655 0.05992 0.06608 0.06888 Eigenvalues --- 0.07363 0.08295 0.09099 0.09547 0.12735 Eigenvalues --- 0.15574 0.15759 0.15859 0.15985 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16024 0.16050 0.16706 0.17467 0.17664 Eigenvalues --- 0.19240 0.19504 0.21228 0.22031 0.22305 Eigenvalues --- 0.22866 0.23046 0.23369 0.23603 0.23794 Eigenvalues --- 0.24101 0.24632 0.24945 0.24996 0.25114 Eigenvalues --- 0.25358 0.25487 0.25854 0.26285 0.26976 Eigenvalues --- 0.28046 0.29075 0.29531 0.30455 0.31135 Eigenvalues --- 0.32831 0.33921 0.34211 0.34592 0.34727 Eigenvalues --- 0.34751 0.34964 0.35063 0.35158 0.35479 Eigenvalues --- 0.35533 0.35568 0.35590 0.35594 0.35662 Eigenvalues --- 0.35853 0.35974 0.36079 0.36272 0.37444 Eigenvalues --- 0.39513 0.39733 0.40633 0.42534 0.42826 Eigenvalues --- 0.43436 0.44286 0.46098 0.46219 0.46723 Eigenvalues --- 0.47152 0.47272 0.47402 0.47882 0.48154 Eigenvalues --- 0.48515 0.48979 0.50427 0.51865 0.52412 Eigenvalues --- 0.53086 0.53953 0.55621 0.59772 0.62341 Eigenvalues --- 0.66542 0.77428 1.30295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.24092179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44526 0.55474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A50 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 0.00000 2.09054 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.652938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928308 6.666324 2 9 0 -2.012126 10.806859 2.820626 3 9 0 2.347933 9.408356 -0.072975 4 8 0 1.087463 8.426229 4.446923 5 7 0 1.127599 11.186087 5.097251 6 7 0 2.117633 10.906773 5.974736 7 7 0 2.737417 12.579394 4.591092 8 7 0 -0.487010 7.382610 6.488843 9 7 0 3.761057 4.252743 12.000349 10 6 0 3.055600 11.765459 5.631103 11 6 0 1.519792 12.182377 4.282820 12 6 0 -0.105038 10.428601 5.106127 13 6 0 -0.056469 9.192656 4.168624 14 6 0 -1.346573 8.331811 4.367058 15 6 0 -1.353520 7.107224 3.441438 16 6 0 -1.470718 7.876733 5.798019 17 6 0 -2.190348 7.236033 8.031311 18 6 0 -0.870740 7.019003 7.765155 19 6 0 2.981795 4.723979 11.286727 20 6 0 0.123782 6.437849 8.684456 21 6 0 -0.112240 6.381146 10.061850 22 6 0 0.818510 5.818570 10.917109 23 6 0 2.013404 5.306751 10.403150 24 6 0 2.264213 5.366791 9.030206 25 6 0 1.324721 5.928545 8.182370 26 6 0 0.058020 9.654068 2.719147 27 6 0 1.168256 9.311374 1.951944 28 6 0 1.265862 9.754701 0.644584 29 6 0 0.293963 10.539141 0.050132 30 6 0 -0.818774 10.888929 0.804412 31 6 0 -0.913279 10.444057 2.109435 32 1 0 4.001381 11.812098 6.152063 33 1 0 0.892582 12.581576 3.498825 34 1 0 0.947415 8.008162 5.317035 35 1 0 -2.208150 8.960403 4.132004 36 1 0 -2.740269 7.012011 8.932415 37 1 0 -1.024487 6.795805 10.475525 38 1 0 0.629857 5.780437 11.983609 39 1 0 3.192029 4.971294 8.633542 40 1 0 1.514423 5.970864 7.117122 41 1 0 1.950697 8.702588 2.383679 42 1 0 0.410666 10.865260 -0.976105 43 1 0 -1.614034 11.500565 0.395472 44 1 0 -0.926992 11.085914 4.822153 45 1 0 -0.255369 10.104999 6.135538 46 1 0 -0.463327 6.500794 3.615264 47 1 0 -2.237203 6.493046 3.627219 48 1 0 -1.365132 7.414036 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898973 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233165 4.794042 0.000000 5 N 5.467651 3.896756 5.601855 2.835728 0.000000 6 N 5.938900 5.197432 6.234830 3.090074 1.352097 7 N 7.652142 5.369785 5.653380 4.471231 2.188382 8 N 2.551974 5.244737 7.429536 2.781645 4.360038 9 N 9.344391 12.670966 13.203879 9.034398 10.132084 10 C 7.221292 5.873632 6.212346 4.052938 2.082753 11 C 6.630917 4.062574 5.230102 3.784506 1.345254 12 C 4.112726 3.000596 5.820744 2.422003 1.446810 13 C 4.043133 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437175 3.847285 15 C 3.701194 3.808736 5.598845 2.951131 5.053196 16 C 1.736481 4.212318 7.169137 2.944774 4.265460 17 C 1.719293 6.319319 9.539101 5.000846 5.934679 18 C 2.540948 6.332375 8.803701 4.101891 5.336259 19 C 8.190419 11.559219 12.303983 8.004878 9.138189 20 C 3.986013 7.618060 9.511223 4.779019 6.035019 21 C 4.702220 8.696656 10.859610 6.095003 7.019395 22 C 6.074579 9.922125 11.662232 6.981084 7.923164 23 C 6.760692 10.195624 11.255411 6.787132 7.968928 24 C 6.291608 9.297328 9.960380 5.634838 7.115072 25 C 4.977277 7.980024 9.017026 4.499809 6.099063 26 C 5.267767 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827363 3.614604 2.347897 4.942246 5.156248 30 C 6.911635 2.344343 3.604156 4.792339 4.722831 31 C 5.598150 1.358265 4.058460 3.679462 3.693621 32 H 7.999944 6.947752 6.874807 4.781478 3.124603 33 H 6.828878 3.470866 4.994510 4.266588 2.134850 34 H 4.147477 4.777410 5.742317 0.975443 3.190609 35 H 2.841471 2.273222 6.216141 3.353442 4.124632 36 H 2.455449 7.230838 10.617406 6.063925 6.862346 37 H 4.426257 8.698360 11.378467 6.592622 7.268555 38 H 6.772887 10.779853 12.707273 8.000704 8.768736 39 H 7.115423 9.743051 9.808336 5.821818 7.442505 40 H 4.917057 7.367719 8.013026 3.652545 5.606074 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859226 4.504276 2.586739 5.984660 6.123934 43 H 7.343917 2.553641 4.504882 5.758809 5.451804 44 H 4.190487 2.293796 6.123856 3.357491 2.075344 45 H 3.522595 3.816732 6.768171 2.733659 2.039459 46 H 4.200999 4.644612 5.473592 2.608430 5.165201 47 H 3.440707 4.394341 6.573731 3.932241 5.958819 48 H 4.593721 3.480177 4.883791 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412278 6.403511 0.000000 9 N 9.126060 11.192767 7.630127 0.000000 10 C 1.317273 1.358438 5.700454 9.874506 0.000000 11 C 2.201627 1.317294 5.650801 11.289934 2.085760 12 C 2.433803 3.601489 3.366878 10.030863 3.471660 13 C 3.305595 4.410700 2.974063 10.015596 4.294548 14 C 4.606059 5.896705 2.478266 10.049567 5.724236 15 C 5.736120 6.928356 3.180151 10.371206 6.777473 16 C 4.699854 6.424958 1.299644 8.886713 5.969724 17 C 6.021838 8.041734 2.302619 7.750646 7.334622 18 C 5.220223 7.349246 1.381459 6.858762 6.519139 19 C 8.197009 10.324669 6.490040 1.156965 9.031831 20 C 5.593684 7.829769 2.467054 5.385128 6.804554 21 C 6.492930 8.744599 3.729579 4.826003 7.658822 22 C 7.211420 9.455656 4.874438 3.504826 8.265102 23 C 7.140165 9.337856 5.087540 2.591576 8.097748 24 C 6.328411 8.482411 4.253385 3.507619 7.288563 25 C 5.503191 7.689394 2.874841 4.829183 6.601096 26 C 4.050942 4.386442 4.434771 11.359028 4.682195 27 C 4.430515 4.484119 5.200336 11.544817 4.808411 28 C 5.519358 5.071420 6.546354 12.862773 5.666718 29 C 6.209819 5.545576 7.213224 13.940847 6.346474 30 C 5.946012 5.462885 6.687084 13.797204 6.251082 31 C 4.933669 4.903659 5.360352 12.570281 5.468113 32 H 2.097515 2.150112 6.315017 9.560547 1.080776 33 H 3.230456 2.143937 6.154082 12.242284 3.145044 34 H 3.194359 4.962587 1.955000 8.166177 4.319765 35 H 5.088852 6.145445 3.317595 10.940948 6.150017 36 H 6.893203 8.935764 3.344482 7.700196 8.190606 37 H 6.857848 9.067987 4.065324 5.629714 8.050652 38 H 8.037372 10.262404 5.831535 3.484041 9.058645 39 H 6.591926 8.627355 4.893823 3.489340 7.429262 40 H 5.102167 7.179778 2.528537 5.643155 6.177444 41 H 4.216870 4.530036 4.953498 10.749831 4.598669 42 H 7.157489 6.272616 8.286141 14.944526 7.173649 43 H 6.738406 6.140214 7.440222 14.700194 7.020505 44 H 3.260411 3.963807 4.084837 10.963417 4.120342 45 H 2.509947 4.179080 2.754974 9.207420 3.738194 46 H 5.625043 6.938759 3.005931 9.654471 6.645536 47 H 6.629964 7.919566 3.470359 10.540749 7.734834 48 H 6.094971 6.952546 4.187803 11.337924 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456881 2.975873 2.527188 1.506703 2.481805 17 C 7.230674 4.806008 4.827232 3.916559 4.667314 18 C 6.670962 4.391137 4.280519 3.673818 4.351481 19 C 10.335370 8.959412 8.936863 8.923734 9.274879 20 C 7.370403 5.364969 5.292843 4.938517 5.488144 21 C 8.349551 6.398526 6.529764 6.144861 6.774793 22 C 9.219741 7.474814 7.595531 7.342147 7.890755 23 C 9.218261 7.666786 7.632428 7.541541 7.939982 24 C 8.339308 6.828885 6.607405 6.601066 6.881238 25 C 7.372582 5.635422 5.354649 5.241002 5.571238 26 C 3.312732 2.514789 1.525449 2.537097 3.000095 27 C 3.714730 3.580271 2.535294 3.621697 3.665545 28 C 4.381194 4.715811 3.805695 4.765108 4.657541 29 C 4.703034 5.072918 4.347159 5.118546 5.098353 30 C 4.386482 4.384754 3.844005 4.416999 4.641245 31 C 3.696647 3.103813 2.557418 3.121889 3.619737 32 H 3.128811 4.457660 5.221270 6.625652 7.626159 33 H 1.080463 2.866002 3.582472 4.881409 5.917500 34 H 4.338351 2.647766 1.931232 2.503914 3.102233 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154725 5.766976 5.886569 4.952448 5.664183 37 H 8.592911 6.547750 6.816081 6.306855 7.048662 38 H 10.053804 8.333382 8.555015 8.272099 8.869207 39 H 8.586319 7.286666 6.950405 7.077773 7.223722 40 H 6.827606 5.151522 4.641260 4.617599 4.798653 41 H 3.987649 3.823204 2.730369 3.865652 3.818625 42 H 5.533647 6.119654 5.429922 6.168926 6.062167 43 H 5.039564 5.061269 4.689257 5.087832 5.352310 44 H 2.734934 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158731 3.753407 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308136 6.777411 27 C 4.880027 7.248860 6.573119 10.557996 7.394240 28 C 6.129724 8.535387 7.921594 11.895705 8.771852 29 C 6.575767 8.987855 8.559759 12.934512 9.560392 30 C 5.868088 8.212974 7.964356 12.740874 9.099210 31 C 4.528524 6.854994 6.612107 11.494067 7.768918 32 H 6.749542 7.925242 7.022350 8.811683 7.094459 33 H 5.745174 7.656547 7.228630 11.258688 8.076336 34 H 2.469004 4.220076 3.205841 7.110681 3.805756 35 H 2.119847 4.263609 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821473 2.743577 2.723888 4.582664 2.157449 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020165 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805956 6.940206 42 H 7.639349 10.053364 9.635628 13.953605 10.630649 43 H 6.506935 8.764954 8.657315 13.625828 9.867033 44 H 3.398057 5.168786 5.020377 9.876413 6.134004 45 H 2.560500 3.945766 3.543685 8.122152 4.482045 46 H 2.769921 4.798401 4.201919 8.595190 5.103466 47 H 2.685975 4.466571 4.389347 9.435868 5.581482 48 H 3.436686 5.699913 5.408048 10.257102 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082730 9.042489 7.942135 6.732820 27 C 8.717596 9.627886 9.390110 8.176959 7.091278 28 C 10.097769 11.009906 10.750474 9.516781 8.453470 29 C 10.848429 11.859600 11.726865 10.548783 9.404963 30 C 10.320827 11.430480 11.459395 10.376055 9.145176 31 C 8.966036 10.097987 10.185435 9.152713 7.891706 32 H 7.855161 8.292087 8.021430 7.269350 6.775164 33 H 9.084509 10.038658 10.092028 9.194056 8.147708 34 H 5.126726 6.014296 5.856836 4.743252 3.560521 35 H 6.797682 8.066562 8.396306 7.543770 6.170802 36 H 2.929189 4.245965 5.260074 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282459 9.078482 8.709051 7.443263 6.458481 42 H 11.925484 12.926096 12.765314 11.566982 10.444344 43 H 11.040956 12.202753 12.315651 11.279301 10.015961 44 H 7.088941 8.242583 8.555243 7.784592 6.554366 45 H 5.413270 6.510769 6.810509 6.097378 4.912125 46 H 6.457248 7.444829 7.323615 6.168228 4.937919 47 H 6.777350 7.933146 8.086297 7.122041 5.809937 48 H 7.837636 8.941631 8.944130 7.835760 6.553183 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484465 7.252512 7.258341 33 H 3.142402 3.628092 4.034508 4.052575 3.612985 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308597 8.324098 9.605185 10.027071 9.207989 37 H 8.336840 9.153559 10.518944 11.155254 10.503639 38 H 10.057946 10.648553 12.032156 12.851690 12.376173 39 H 8.168871 8.220445 9.508657 10.633655 10.601897 40 H 5.918555 6.160999 7.501531 8.503001 8.335556 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319332 3.650761 4.733175 5.439843 5.223309 47 H 4.010575 4.727227 5.639678 5.964330 5.413314 48 H 2.673697 3.195871 3.932201 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949133 4.921891 0.000000 35 H 2.822889 7.125383 4.809195 3.502663 0.000000 36 H 7.853017 8.730466 8.587291 5.259496 5.208006 37 H 9.127627 8.313536 9.264159 5.654046 6.806380 38 H 11.028596 9.041849 10.877319 7.036108 8.933877 39 H 9.453500 7.321844 9.464099 5.025941 8.083239 40 H 7.140037 6.421551 7.561764 2.777120 5.630792 41 H 3.363076 5.298592 4.172494 3.177008 4.518752 42 H 3.383904 8.037445 4.816948 6.932151 6.048096 43 H 2.131886 8.047875 4.133100 6.555889 4.557090 44 H 2.787653 5.156051 2.701676 3.637425 2.575940 45 H 4.093570 4.586326 3.795192 2.552130 3.022847 46 H 4.244914 7.387755 6.231208 2.675513 3.059592 47 H 4.434741 8.578292 6.847061 3.910607 2.518631 48 H 3.076739 7.890722 5.746373 3.774052 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317724 0.000000 38 H 4.710022 2.458077 0.000000 39 H 6.280605 4.949822 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829809 10.121376 7.384054 5.482531 42 H 11.088494 12.237646 13.923277 11.611207 9.522275 43 H 9.710557 11.139561 13.116395 11.558349 9.249077 44 H 6.064562 7.097546 9.047558 8.299493 6.114828 45 H 4.854258 5.511606 7.327032 6.669296 4.602907 46 H 5.806712 6.889493 8.470133 6.394069 4.056517 47 H 5.354205 6.961440 8.863244 7.540263 5.150417 48 H 6.693287 8.112034 9.929966 8.103292 5.716643 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498830 0.000000 45 H 4.572739 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394771 6.057136 4.763915 4.402877 47 H 4.895608 6.878812 5.992310 4.923308 4.823437 48 H 3.557415 5.140406 4.555966 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984919900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 -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 3.89D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2956 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2605 2487. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000066 -0.000000480 -0.000000544 2 9 0.000000124 0.000000038 -0.000000087 3 9 0.000000675 0.000000835 0.000000339 4 8 0.000000222 0.000000181 0.000000062 5 7 -0.000000370 0.000000300 0.000000227 6 7 -0.000000111 -0.000000004 0.000000753 7 7 -0.000000510 0.000000284 0.000000767 8 7 -0.000000037 -0.000000201 -0.000000265 9 7 -0.000000445 -0.000000349 -0.000000068 10 6 -0.000000363 0.000000364 0.000000666 11 6 -0.000000108 0.000000353 0.000000515 12 6 -0.000000265 -0.000000137 0.000000102 13 6 0.000000015 0.000000145 0.000000066 14 6 0.000000188 -0.000000041 -0.000000193 15 6 0.000000365 0.000000038 -0.000000394 16 6 -0.000000074 -0.000000205 -0.000000390 17 6 -0.000000102 -0.000000553 -0.000000544 18 6 -0.000000161 -0.000000466 -0.000000089 19 6 -0.000000121 -0.000000512 0.000000135 20 6 -0.000000197 -0.000000358 -0.000000378 21 6 -0.000000371 -0.000000553 -0.000000365 22 6 -0.000000571 -0.000000465 -0.000000171 23 6 -0.000000387 -0.000000336 -0.000000239 24 6 -0.000000176 -0.000000188 -0.000000330 25 6 -0.000000091 -0.000000214 -0.000000107 26 6 0.000000255 0.000000283 0.000000086 27 6 0.000000393 0.000000468 0.000000224 28 6 0.000000471 0.000000662 0.000000300 29 6 0.000000493 0.000000618 0.000000188 30 6 0.000000351 0.000000398 0.000000160 31 6 0.000000204 0.000000274 0.000000042 32 1 -0.000000458 0.000000310 0.000000872 33 1 -0.000000138 0.000000262 0.000000605 34 1 0.000000089 0.000000086 0.000000020 35 1 0.000000130 -0.000000135 -0.000000267 36 1 -0.000000308 -0.000000728 -0.000000577 37 1 -0.000000457 -0.000000687 -0.000000338 38 1 -0.000000541 -0.000000675 -0.000000226 39 1 -0.000000015 -0.000000114 -0.000000026 40 1 0.000000061 -0.000000119 -0.000000125 41 1 0.000000397 0.000000530 0.000000243 42 1 0.000000600 0.000000744 0.000000280 43 1 0.000000346 0.000000363 0.000000085 44 1 -0.000000173 -0.000000069 0.000000141 45 1 -0.000000260 -0.000000143 0.000000117 46 1 0.000000481 0.000000119 -0.000000334 47 1 0.000000484 -0.000000066 -0.000000577 48 1 0.000000532 0.000000144 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000068 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 75 DE= 1.50D-11 DEPred=-2.65D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00294 0.00333 0.00471 0.00791 Eigenvalues --- 0.01012 0.01090 0.01450 0.01502 0.01654 Eigenvalues --- 0.01827 0.01944 0.02016 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02252 0.02264 0.02277 Eigenvalues --- 0.02294 0.02301 0.02320 0.02332 0.02492 Eigenvalues --- 0.02520 0.02725 0.03091 0.03312 0.03661 Eigenvalues --- 0.04318 0.04759 0.04996 0.05134 0.05453 Eigenvalues --- 0.05573 0.05648 0.05999 0.06586 0.06816 Eigenvalues --- 0.07345 0.08296 0.09078 0.09510 0.12699 Eigenvalues --- 0.15495 0.15731 0.15861 0.15964 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16048 0.16713 0.17332 0.17686 Eigenvalues --- 0.19164 0.19438 0.21236 0.22028 0.22211 Eigenvalues --- 0.22708 0.23057 0.23345 0.23596 0.23760 Eigenvalues --- 0.24055 0.24632 0.24934 0.24994 0.25118 Eigenvalues --- 0.25356 0.25417 0.25850 0.26128 0.26724 Eigenvalues --- 0.27961 0.29040 0.29530 0.30422 0.31134 Eigenvalues --- 0.32800 0.33768 0.34181 0.34590 0.34678 Eigenvalues --- 0.34731 0.34954 0.35006 0.35129 0.35475 Eigenvalues --- 0.35533 0.35566 0.35583 0.35590 0.35659 Eigenvalues --- 0.35842 0.35967 0.36076 0.36237 0.37328 Eigenvalues --- 0.39501 0.39688 0.40437 0.42477 0.42827 Eigenvalues --- 0.43432 0.44225 0.45869 0.46100 0.46724 Eigenvalues --- 0.47133 0.47264 0.47393 0.47795 0.48141 Eigenvalues --- 0.48463 0.48888 0.50219 0.51863 0.52401 Eigenvalues --- 0.53079 0.53957 0.55598 0.59727 0.62304 Eigenvalues --- 0.66225 0.77236 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.09097624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06384636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.215997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973623 7.928317 6.666324 2 9 0 -2.012130 10.806847 2.820624 3 9 0 2.347945 9.408376 -0.072970 4 8 0 1.087469 8.426235 4.446925 5 7 0 1.127585 11.186095 5.097251 6 7 0 2.117621 10.906790 5.974738 7 7 0 2.737387 12.579425 4.591102 8 7 0 -0.487006 7.382600 6.488839 9 7 0 3.761045 4.252716 12.000347 10 6 0 3.055578 11.765489 5.631110 11 6 0 1.519768 12.182394 4.282826 12 6 0 -0.105045 10.428598 5.106127 13 6 0 -0.056466 9.192655 4.168623 14 6 0 -1.346565 8.331801 4.367054 15 6 0 -1.353499 7.107212 3.441435 16 6 0 -1.470712 7.876727 5.798014 17 6 0 -2.190340 7.236045 8.031314 18 6 0 -0.870735 7.019004 7.765153 19 6 0 2.981786 4.723957 11.286725 20 6 0 0.123784 6.437845 8.684454 21 6 0 -0.112208 6.381207 10.061855 22 6 0 0.818539 5.818625 10.917115 23 6 0 2.013398 5.306735 10.403148 24 6 0 2.264179 5.366711 9.030196 25 6 0 1.324691 5.928472 8.182359 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168263 9.311384 1.951946 28 6 0 1.265870 9.754712 0.644587 29 6 0 0.293968 10.539147 0.050135 30 6 0 -0.818774 10.888927 0.804412 31 6 0 -0.913279 10.444052 2.109435 32 1 0 4.001358 11.812138 6.152072 33 1 0 0.892554 12.581587 3.498831 34 1 0 0.947420 8.008162 5.317034 35 1 0 -2.208145 8.960387 4.131994 36 1 0 -2.740258 7.012028 8.932420 37 1 0 -1.024428 6.795923 10.475534 38 1 0 0.629910 5.780542 11.983621 39 1 0 3.191968 4.971159 8.633526 40 1 0 1.514369 5.970743 7.117105 41 1 0 1.950708 8.702602 2.383682 42 1 0 0.410671 10.865269 -0.976102 43 1 0 -1.614036 11.500559 0.395471 44 1 0 -0.927004 11.085905 4.822153 45 1 0 -0.255373 10.104995 6.135539 46 1 0 -0.463305 6.500787 3.615268 47 1 0 -2.237181 6.493031 3.627211 48 1 0 -1.365105 7.414024 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898960 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233165 4.794043 0.000000 5 N 5.467634 3.896751 5.601853 2.835730 0.000000 6 N 5.938885 5.197429 6.234826 3.090077 1.352096 7 N 7.652123 5.369780 5.653387 4.471242 2.188382 8 N 2.551974 5.244737 7.429539 2.781646 4.360045 9 N 9.344389 12.670970 13.203888 9.034404 10.132107 10 C 7.221276 5.873627 6.212347 4.052946 2.082753 11 C 6.630897 4.062569 5.230106 3.784514 1.345254 12 C 4.112707 3.000594 5.820744 2.422003 1.446810 13 C 4.043125 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875562 2.437175 3.847285 15 C 3.701205 3.808739 5.598847 2.951128 5.053196 16 C 1.736480 4.212314 7.169138 2.944774 4.265458 17 C 1.719293 6.319309 9.539102 5.000843 5.934665 18 C 2.540947 6.332369 8.803702 4.101890 5.336256 19 C 8.190417 11.559222 12.303991 8.004884 9.138210 20 C 3.986011 7.618057 9.511226 4.779020 6.035024 21 C 4.702221 8.696633 10.859595 6.094982 7.019354 22 C 6.074579 9.922107 11.662219 6.981068 7.923134 23 C 6.760690 10.195625 11.255418 6.787136 7.968945 24 C 6.291604 9.297347 9.960406 5.634865 7.115134 25 C 4.977273 7.980045 9.017053 4.499840 6.099126 26 C 5.267761 2.371651 3.619395 2.356385 3.024309 27 C 6.425998 3.620209 2.345494 2.648572 3.661850 28 C 7.587512 4.072764 1.343772 4.031682 4.679124 29 C 7.827359 3.614604 2.347897 4.942247 5.156243 30 C 6.911628 2.344343 3.604156 4.792340 4.722827 31 C 5.598141 1.358265 4.058460 3.679462 3.693617 32 H 7.999930 6.947747 6.874808 4.781486 3.124603 33 H 6.828855 3.470859 4.994517 4.266594 2.134850 34 H 4.147473 4.777409 5.742318 0.975443 3.190615 35 H 2.841471 2.273219 6.216138 3.353442 4.124633 36 H 2.455450 7.230827 10.617408 6.063922 6.862330 37 H 4.426259 8.698317 11.378434 6.592584 7.268473 38 H 6.772889 10.779825 12.707250 8.000677 8.768681 39 H 7.115418 9.743085 9.808381 5.821863 7.442603 40 H 4.917049 7.367757 8.013074 3.652608 5.606185 41 H 6.571878 4.508087 2.586707 2.253560 3.769447 42 H 8.859221 4.504276 2.586739 5.984661 6.123930 43 H 7.343908 2.553641 4.504882 5.758809 5.451799 44 H 4.190462 2.293794 6.123857 3.357491 2.075344 45 H 3.522577 3.816733 6.768170 2.733657 2.039458 46 H 4.201009 4.644617 5.473600 2.608429 5.165202 47 H 3.440727 4.394341 6.573732 3.932240 5.958819 48 H 4.593732 3.480183 4.883789 3.354570 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412289 6.403522 0.000000 9 N 9.126090 11.192804 7.630127 0.000000 10 C 1.317273 1.358438 5.700466 9.874544 0.000000 11 C 2.201627 1.317294 5.650810 11.289962 2.085760 12 C 2.433803 3.601489 3.366881 10.030875 3.471661 13 C 3.305596 4.410704 2.974065 10.015602 4.294551 14 C 4.606061 5.896708 2.478265 10.049566 5.724240 15 C 5.736121 6.928361 3.180144 10.371195 6.777476 16 C 4.699856 6.424959 1.299645 8.886713 5.969726 17 C 6.021827 8.041720 2.302619 7.750643 7.334610 18 C 5.220224 7.349246 1.381459 6.858761 6.519141 19 C 8.197037 10.324702 6.490040 1.156965 9.031866 20 C 5.593694 7.829779 2.467054 5.385128 6.804566 21 C 6.492886 8.744555 3.729573 4.826004 7.658778 22 C 7.211389 9.455624 4.874433 3.504826 8.265070 23 C 7.140189 9.337883 5.087539 2.591577 8.097777 24 C 6.328489 8.482495 4.253390 3.507619 7.288653 25 C 5.503270 7.689474 2.874847 4.829183 6.601183 26 C 4.050941 4.386446 4.434772 11.359034 4.682195 27 C 4.430514 4.484126 5.200338 11.544825 4.808413 28 C 5.519354 5.071424 6.546355 12.862782 5.666718 29 C 6.209814 5.545576 7.213225 13.940854 6.346471 30 C 5.946007 5.462882 6.687085 13.797210 6.251078 31 C 4.933665 4.903657 5.360352 12.570286 5.468110 32 H 2.097515 2.150112 6.315032 9.560593 1.080776 33 H 3.230456 2.143937 6.154088 12.242308 3.145044 34 H 3.194368 4.962600 1.955001 8.166182 4.319778 35 H 5.088855 6.145445 3.317597 10.940949 6.150019 36 H 6.893188 8.935745 3.344482 7.700190 8.190590 37 H 6.857760 9.067893 4.065311 5.629716 8.050558 38 H 8.037312 10.262339 5.831528 3.484041 9.058579 39 H 6.592047 8.627487 4.893831 3.489340 7.429403 40 H 5.102301 7.179913 2.528549 5.643157 6.177588 41 H 4.216869 4.530047 4.953500 10.749840 4.598675 42 H 7.157484 6.272615 8.286142 14.944534 7.173645 43 H 6.738401 6.140208 7.440222 14.700200 7.020499 44 H 3.260410 3.963804 4.084838 10.963427 4.120341 45 H 2.509947 4.179078 2.754979 9.207430 3.738193 46 H 5.625045 6.938769 3.005921 9.654455 6.645543 47 H 6.629966 7.919571 3.470355 10.540737 7.734839 48 H 6.094968 6.952549 4.187797 11.337912 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561282 1.535069 0.000000 16 C 5.456879 2.975869 2.527187 1.506703 2.481806 17 C 7.230659 4.805993 4.827227 3.916560 4.667321 18 C 6.670960 4.391131 4.280516 3.673817 4.351480 19 C 10.335395 8.959423 8.936868 8.923734 9.274868 20 C 7.370410 5.364969 5.292843 4.938516 5.488139 21 C 8.349509 6.398490 6.529742 6.144854 6.774796 22 C 9.219711 7.474787 7.595515 7.342141 7.890754 23 C 9.218281 7.666793 7.632431 7.541539 7.939972 24 C 8.339377 6.828927 6.607430 6.601070 6.881220 25 C 7.372649 5.635467 5.354676 5.241007 5.571220 26 C 3.312735 2.514788 1.525448 2.537097 3.000096 27 C 3.714735 3.580271 2.535294 3.621697 3.665546 28 C 4.381197 4.715811 3.805695 4.765108 4.657543 29 C 4.703033 5.072917 4.347159 5.118546 5.098357 30 C 4.386479 4.384753 3.844004 4.416998 4.641249 31 C 3.696644 3.103811 2.557417 3.121888 3.619740 32 H 3.128811 4.457660 5.221273 6.625656 7.626163 33 H 1.080463 2.866002 3.582474 4.881408 5.917502 34 H 4.338362 2.647768 1.931233 2.503912 3.102227 35 H 4.929646 2.743649 2.164489 1.092104 2.154425 36 H 8.154706 5.766959 5.886564 4.952449 5.664192 37 H 8.592825 6.547681 6.816040 6.306840 7.048670 38 H 10.053746 8.333337 8.554988 8.272090 8.869211 39 H 8.586428 7.286733 6.950446 7.077781 7.223697 40 H 6.827722 5.151603 4.641313 4.617610 4.798623 41 H 3.987658 3.823205 2.730369 3.865652 3.818624 42 H 5.533646 6.119653 5.429922 6.168926 6.062171 43 H 5.039559 5.061268 4.689256 5.087832 5.352314 44 H 2.734932 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177312 2.731750 4.177413 46 H 6.054657 4.216480 2.778106 2.167474 1.091061 47 H 6.849332 4.714009 3.512352 2.172933 1.092074 48 H 5.884432 4.246133 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738905 6.607510 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453573 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308142 6.777412 27 C 4.880027 7.248859 6.573119 10.558004 7.394242 28 C 6.129725 8.535386 7.921594 11.895713 8.771854 29 C 6.575766 8.987852 8.559758 12.934518 9.560392 30 C 5.868086 8.212968 7.964353 12.740879 9.099209 31 C 4.528522 6.854987 6.612104 11.494072 7.768917 32 H 6.749545 7.925232 7.022354 8.811725 7.094473 33 H 5.745170 7.656530 7.228625 11.258709 8.076339 34 H 2.469004 4.220073 3.205839 7.110686 3.805756 35 H 2.119847 4.263610 4.330991 9.801679 5.703157 36 H 3.490552 1.079160 2.204014 6.596955 2.931538 37 H 4.821463 2.743588 2.723886 4.582666 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779350 4.020153 2.684686 4.592768 2.146740 41 H 4.903657 7.155055 6.305179 9.805963 6.940209 42 H 7.639348 10.053361 9.635626 13.953612 10.630650 43 H 6.506933 8.764947 8.657312 13.625833 9.867032 44 H 3.398050 5.168767 5.020368 9.876422 6.134002 45 H 2.560498 3.945749 3.543678 8.122161 4.482044 46 H 2.769921 4.798407 4.201915 8.595175 5.103457 47 H 2.685978 4.466585 4.389349 9.435857 5.581479 48 H 3.436686 5.699920 5.408046 10.257091 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040894 9.082714 9.042493 7.942159 6.732845 27 C 8.717578 9.627872 9.390115 8.176985 7.091305 28 C 10.097752 11.009892 10.750480 9.516807 8.453496 29 C 10.848410 11.859585 11.726869 10.548807 9.404987 30 C 10.320806 11.430464 11.459398 10.376078 9.145199 31 C 8.966015 10.097970 10.185438 9.152735 7.891729 32 H 7.855116 8.292054 8.021465 7.269451 6.775259 33 H 9.084468 10.038629 10.092044 9.194117 8.147767 34 H 5.126707 6.014282 5.856839 4.743277 3.560552 35 H 6.797675 8.066558 8.396307 7.543777 6.170810 36 H 2.929199 4.245970 5.260068 5.268873 4.273230 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282442 9.078470 8.709057 7.443291 6.458510 42 H 11.925465 12.926081 12.765319 11.567006 10.444367 43 H 11.040935 12.202737 12.315654 11.279322 10.015982 44 H 7.088904 8.242555 8.555248 7.784629 6.554405 45 H 5.413230 6.510739 6.810515 6.097419 4.912171 46 H 6.457248 7.444826 7.323601 6.168203 4.937894 47 H 6.777364 7.933155 8.086287 7.122014 5.809908 48 H 7.837635 8.941627 8.944120 7.835743 6.553166 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484465 7.252509 7.258337 33 H 3.142405 3.628099 4.034513 4.052576 3.612982 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759140 4.034344 4.986155 5.041292 4.089305 36 H 7.308593 8.324097 9.605184 10.027068 9.207983 37 H 8.336801 9.153523 10.518908 11.155216 10.503599 38 H 10.057919 10.648528 12.032131 12.851664 12.376146 39 H 8.168913 8.220489 9.508701 10.633696 10.601936 40 H 5.918604 6.161050 7.501578 8.503045 8.335598 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125553 5.417830 46 H 3.319338 3.650768 4.733183 5.439852 5.223317 47 H 4.010575 4.727227 5.639679 5.964331 5.413315 48 H 2.673697 3.195867 3.932201 4.244270 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949147 4.921899 0.000000 35 H 2.822886 7.125386 4.809191 3.502662 0.000000 36 H 7.853010 8.730451 8.587270 5.259493 5.208007 37 H 9.127586 8.313439 9.264077 5.654010 6.806365 38 H 11.028568 9.041780 10.877263 7.036084 8.933869 39 H 9.453538 7.322002 9.464196 5.025982 8.083251 40 H 7.140080 6.421705 7.561866 2.777186 5.630805 41 H 3.363076 5.298598 4.172502 3.177010 4.518750 42 H 3.383904 8.037441 4.816948 6.932152 6.048092 43 H 2.131886 8.047869 4.133094 6.555889 4.557087 44 H 2.787653 5.156050 2.701673 3.637427 2.575941 45 H 4.093570 4.586324 3.795190 2.552131 3.022853 46 H 4.244921 7.387762 6.231215 2.675506 3.059592 47 H 4.434741 8.578298 6.847061 3.910602 2.518629 48 H 3.076742 7.890723 5.746374 3.774043 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317753 0.000000 38 H 4.710034 2.458079 0.000000 39 H 6.280589 4.949823 4.294459 0.000000 40 H 4.741465 4.290158 4.949890 2.472456 0.000000 41 H 8.230989 8.829776 10.121352 7.384101 5.482586 42 H 11.088491 12.237609 13.923251 11.611249 9.522318 43 H 9.710550 11.139521 13.116368 11.558386 9.249116 44 H 6.064541 7.097475 9.047512 8.299554 6.114899 45 H 4.854240 5.511531 7.326983 6.669361 4.602988 46 H 5.806719 6.889500 8.470135 6.394036 4.056477 47 H 5.354221 6.961469 8.863263 7.540222 5.150366 48 H 6.693296 8.112037 9.929967 8.103270 5.716618 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491740 6.394780 6.057144 4.763915 4.402876 47 H 4.895609 6.878813 5.992311 4.923306 4.823439 48 H 3.557410 5.140408 4.555972 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981932724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000026 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3514 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000376 -0.000000442 -0.000000367 2 9 0.000000046 0.000000092 -0.000000128 3 9 0.000000741 0.000000792 0.000000284 4 8 0.000000464 0.000000134 0.000000064 5 7 -0.000000383 0.000000341 0.000000583 6 7 -0.000000243 0.000000139 0.000000447 7 7 0.000000064 0.000000377 0.000000790 8 7 -0.000000163 -0.000000065 -0.000000473 9 7 -0.000000459 -0.000000344 -0.000000082 10 6 -0.000000429 0.000000364 0.000000729 11 6 -0.000000594 -0.000000200 0.000000630 12 6 0.000000071 0.000000089 0.000000015 13 6 -0.000000287 0.000000082 0.000000236 14 6 0.000000249 0.000000141 -0.000000311 15 6 0.000000166 0.000000011 -0.000000372 16 6 0.000000334 -0.000000497 -0.000000110 17 6 -0.000000264 -0.000000549 -0.000000603 18 6 -0.000000145 -0.000000390 -0.000000295 19 6 -0.000000375 -0.000000332 -0.000000115 20 6 -0.000000258 -0.000000348 -0.000000278 21 6 -0.000000396 -0.000000670 -0.000000133 22 6 -0.000000619 -0.000000498 -0.000000280 23 6 -0.000000179 -0.000000468 -0.000000065 24 6 -0.000000145 -0.000000165 -0.000000149 25 6 0.000000157 -0.000000196 -0.000000274 26 6 0.000000383 0.000000204 0.000000111 27 6 0.000000486 0.000000397 0.000000199 28 6 0.000000288 0.000000753 0.000000416 29 6 0.000000560 0.000000567 0.000000124 30 6 0.000000390 0.000000415 0.000000135 31 6 0.000000172 0.000000337 -0.000000054 32 1 -0.000000434 0.000000319 0.000000851 33 1 -0.000000164 0.000000434 0.000000494 34 1 0.000000103 0.000000112 -0.000000039 35 1 0.000000076 -0.000000134 -0.000000210 36 1 -0.000000315 -0.000000691 -0.000000640 37 1 -0.000000431 -0.000000812 -0.000000323 38 1 -0.000000619 -0.000000729 -0.000000242 39 1 0.000000045 -0.000000021 -0.000000071 40 1 0.000000133 -0.000000062 -0.000000072 41 1 0.000000374 0.000000536 0.000000264 42 1 0.000000585 0.000000741 0.000000315 43 1 0.000000314 0.000000382 0.000000109 44 1 -0.000000221 -0.000000125 0.000000189 45 1 -0.000000321 -0.000000174 0.000000033 46 1 0.000000549 0.000000112 -0.000000310 47 1 0.000000540 -0.000000058 -0.000000596 48 1 0.000000532 0.000000096 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 RMS 0.000000379 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 0.000000096 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 76 DE= 4.41D-11 DEPred=-3.22D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00265 0.00327 0.00358 0.00791 Eigenvalues --- 0.01006 0.01092 0.01428 0.01574 0.01667 Eigenvalues --- 0.01828 0.01944 0.02012 0.02124 0.02141 Eigenvalues --- 0.02178 0.02189 0.02221 0.02228 0.02231 Eigenvalues --- 0.02239 0.02247 0.02252 0.02264 0.02276 Eigenvalues --- 0.02297 0.02300 0.02325 0.02332 0.02498 Eigenvalues --- 0.02527 0.02725 0.03088 0.03314 0.03659 Eigenvalues --- 0.04380 0.04757 0.05139 0.05157 0.05470 Eigenvalues --- 0.05597 0.05664 0.05993 0.06634 0.06901 Eigenvalues --- 0.07386 0.08298 0.09083 0.09552 0.12740 Eigenvalues --- 0.15596 0.15764 0.15860 0.15985 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16010 Eigenvalues --- 0.16026 0.16050 0.16697 0.17550 0.17663 Eigenvalues --- 0.19248 0.19526 0.21239 0.22033 0.22312 Eigenvalues --- 0.22909 0.23056 0.23369 0.23605 0.23854 Eigenvalues --- 0.24103 0.24633 0.24953 0.24997 0.25116 Eigenvalues --- 0.25364 0.25504 0.25855 0.26416 0.27040 Eigenvalues --- 0.28111 0.29117 0.29531 0.30462 0.31147 Eigenvalues --- 0.32848 0.33982 0.34248 0.34591 0.34729 Eigenvalues --- 0.34775 0.34977 0.35079 0.35160 0.35480 Eigenvalues --- 0.35533 0.35567 0.35591 0.35603 0.35665 Eigenvalues --- 0.35855 0.35973 0.36081 0.36292 0.37454 Eigenvalues --- 0.39521 0.39758 0.40692 0.42565 0.42830 Eigenvalues --- 0.43436 0.44285 0.46099 0.46298 0.46723 Eigenvalues --- 0.47182 0.47278 0.47427 0.47902 0.48162 Eigenvalues --- 0.48520 0.48994 0.50485 0.51911 0.52412 Eigenvalues --- 0.53095 0.53951 0.55640 0.59765 0.62267 Eigenvalues --- 0.66606 0.77119 1.30309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.93739179D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40784 0.59216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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-0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 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 0.000023 0.000004 NO Predicted change in Energy=-5.040497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928310 6.666323 2 9 0 -2.012128 10.806855 2.820625 3 9 0 2.347938 9.408363 -0.072973 4 8 0 1.087465 8.426231 4.446923 5 7 0 1.127593 11.186090 5.097252 6 7 0 2.117628 10.906779 5.974737 7 7 0 2.737405 12.579405 4.591096 8 7 0 -0.487009 7.382606 6.488841 9 7 0 3.761053 4.252734 12.000348 10 6 0 3.055592 11.765471 5.631106 11 6 0 1.519783 12.182383 4.282823 12 6 0 -0.105041 10.428599 5.106127 13 6 0 -0.056468 9.192656 4.168624 14 6 0 -1.346570 8.331807 4.367056 15 6 0 -1.353512 7.107219 3.441436 16 6 0 -1.470716 7.876730 5.798017 17 6 0 -2.190346 7.236036 8.031312 18 6 0 -0.870739 7.019003 7.765154 19 6 0 2.981793 4.723972 11.286726 20 6 0 0.123783 6.437848 8.684455 21 6 0 -0.112227 6.381171 10.061852 22 6 0 0.818522 5.818594 10.917111 23 6 0 2.013402 5.306745 10.403149 24 6 0 2.264200 5.366759 9.030202 25 6 0 1.324709 5.928515 8.182365 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168259 9.311378 1.951945 28 6 0 1.265865 9.754705 0.644585 29 6 0 0.293966 10.539144 0.050134 30 6 0 -0.818774 10.888929 0.804412 31 6 0 -0.913279 10.444055 2.109435 32 1 0 4.001373 11.812113 6.152066 33 1 0 0.892571 12.581580 3.498828 34 1 0 0.947417 8.008162 5.317034 35 1 0 -2.208148 8.960397 4.132000 36 1 0 -2.740265 7.012016 8.932416 37 1 0 -1.024463 6.795853 10.475529 38 1 0 0.629879 5.780481 11.983614 39 1 0 3.192004 4.971240 8.633536 40 1 0 1.514401 5.970814 7.117115 41 1 0 1.950701 8.702593 2.383680 42 1 0 0.410669 10.865264 -0.976104 43 1 0 -1.614034 11.500564 0.395472 44 1 0 -0.926997 11.085910 4.822154 45 1 0 -0.255371 10.104997 6.135539 46 1 0 -0.463319 6.500792 3.615265 47 1 0 -2.237195 6.493040 3.627215 48 1 0 -1.365123 7.414032 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794042 0.000000 5 N 5.467645 3.896754 5.601855 2.835729 0.000000 6 N 5.938895 5.197431 6.234829 3.090076 1.352097 7 N 7.652135 5.369783 5.653382 4.471235 2.188382 8 N 2.551974 5.244737 7.429537 2.781645 4.360040 9 N 9.344390 12.670968 13.203882 9.034400 10.132092 10 C 7.221287 5.873629 6.212346 4.052941 2.082753 11 C 6.630910 4.062572 5.230103 3.784508 1.345254 12 C 4.112719 3.000596 5.820744 2.422003 1.446810 13 C 4.043130 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701198 3.808737 5.598845 2.951130 5.053196 16 C 1.736481 4.212317 7.169138 2.944774 4.265459 17 C 1.719293 6.319316 9.539101 5.000845 5.934674 18 C 2.540948 6.332373 8.803701 4.101891 5.336258 19 C 8.190419 11.559220 12.303986 8.004880 9.138196 20 C 3.986012 7.618059 9.511223 4.779019 6.035020 21 C 4.702220 8.696647 10.859603 6.094994 7.019378 22 C 6.074579 9.922117 11.662226 6.981077 7.923150 23 C 6.760691 10.195624 11.255413 6.787133 7.968934 24 C 6.291607 9.297336 9.960390 5.634848 7.115096 25 C 4.977276 7.980033 9.017036 4.499822 6.099088 26 C 5.267765 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722829 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999940 6.947750 6.874807 4.781481 3.124603 33 H 6.828869 3.470862 4.994513 4.266590 2.134850 34 H 4.147476 4.777410 5.742317 0.975443 3.190611 35 H 2.841471 2.273221 6.216140 3.353442 4.124632 36 H 2.455449 7.230835 10.617407 6.063924 6.862340 37 H 4.426258 8.698343 11.378453 6.592606 7.268521 38 H 6.772888 10.779842 12.707263 8.000693 8.768712 39 H 7.115421 9.743065 9.808354 5.821836 7.442544 40 H 4.917054 7.367735 8.013045 3.652571 5.606119 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123933 43 H 7.343914 2.553641 4.504882 5.758809 5.451802 44 H 4.190478 2.293796 6.123857 3.357491 2.075344 45 H 3.522589 3.816733 6.768170 2.733658 2.039459 46 H 4.201003 4.644614 5.473594 2.608429 5.165201 47 H 3.440714 4.394342 6.573732 3.932240 5.958819 48 H 4.593725 3.480180 4.883791 3.354574 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403515 0.000000 9 N 9.126070 11.192780 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874520 0.000000 11 C 2.201627 1.317294 5.650804 11.289944 2.085760 12 C 2.433803 3.601489 3.366878 10.030867 3.471661 13 C 3.305595 4.410701 2.974063 10.015598 4.294549 14 C 4.606060 5.896706 2.478265 10.049567 5.724238 15 C 5.736121 6.928358 3.180148 10.371203 6.777474 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021834 8.041729 2.302619 7.750645 7.334618 18 C 5.220223 7.349246 1.381459 6.858762 6.519140 19 C 8.197019 10.324681 6.490040 1.156965 9.031843 20 C 5.593687 7.829773 2.467054 5.385128 6.804558 21 C 6.492911 8.744580 3.729576 4.826004 7.658803 22 C 7.211406 9.455642 4.874436 3.504826 8.265088 23 C 7.140173 9.337865 5.087540 2.591577 8.097758 24 C 6.328441 8.482444 4.253387 3.507619 7.288598 25 C 5.503222 7.689425 2.874844 4.829183 6.601130 26 C 4.050942 4.386443 4.434771 11.359030 4.682195 27 C 4.430515 4.484121 5.200336 11.544820 4.808412 28 C 5.519356 5.071421 6.546354 12.862776 5.666718 29 C 6.209817 5.545575 7.213224 13.940849 6.346472 30 C 5.946010 5.462883 6.687085 13.797206 6.251080 31 C 4.933667 4.903658 5.360352 12.570283 5.468111 32 H 2.097515 2.150112 6.315023 9.560563 1.080776 33 H 3.230456 2.143937 6.154084 12.242292 3.145044 34 H 3.194362 4.962591 1.955001 8.166178 4.319770 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893198 8.935758 3.344482 7.700194 8.190601 37 H 6.857812 9.067948 4.065319 5.629715 8.050614 38 H 8.037346 10.262376 5.831532 3.484041 9.058617 39 H 6.591974 8.627407 4.893827 3.489340 7.429318 40 H 5.102221 7.179832 2.528542 5.643156 6.177502 41 H 4.216870 4.530040 4.953498 10.749834 4.598671 42 H 7.157487 6.272615 8.286141 14.944529 7.173647 43 H 6.738404 6.140211 7.440222 14.700196 7.020502 44 H 3.260411 3.963806 4.084837 10.963420 4.120342 45 H 2.509947 4.179080 2.754975 9.207423 3.738194 46 H 5.625044 6.938762 3.005927 9.654466 6.645539 47 H 6.629965 7.919568 3.470358 10.540745 7.734836 48 H 6.094970 6.952547 4.187801 11.337920 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527187 1.506703 2.481805 17 C 7.230669 4.806002 4.827230 3.916559 4.667316 18 C 6.670961 4.391135 4.280518 3.673818 4.351481 19 C 10.335378 8.959416 8.936865 8.923734 9.274875 20 C 7.370405 5.364969 5.292843 4.938517 5.488142 21 C 8.349533 6.398511 6.529755 6.144858 6.774795 22 C 9.219727 7.474802 7.595524 7.342145 7.890755 23 C 9.218267 7.666788 7.632429 7.541540 7.939979 24 C 8.339335 6.828901 6.607414 6.601068 6.881231 25 C 7.372608 5.635440 5.354660 5.241004 5.571231 26 C 3.312733 2.514789 1.525448 2.537097 3.000095 27 C 3.714732 3.580271 2.535294 3.621697 3.665546 28 C 4.381195 4.715811 3.805695 4.765108 4.657542 29 C 4.703033 5.072918 4.347159 5.118546 5.098355 30 C 4.386480 4.384754 3.844005 4.416999 4.641246 31 C 3.696645 3.103812 2.557417 3.121889 3.619738 32 H 3.128811 4.457660 5.221271 6.625653 7.626161 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338355 2.647767 1.931232 2.503913 3.102232 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154718 5.766970 5.886567 4.952448 5.664187 37 H 8.592875 6.547722 6.816064 6.306849 7.048665 38 H 10.053779 8.333363 8.555003 8.272095 8.869209 39 H 8.586362 7.286693 6.950422 7.077776 7.223713 40 H 6.827652 5.151555 4.641282 4.617604 4.798641 41 H 3.987652 3.823204 2.730369 3.865652 3.818624 42 H 5.533646 6.119654 5.429922 6.168926 6.062169 43 H 5.039562 5.061269 4.689256 5.087833 5.352312 44 H 2.734934 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054652 4.216480 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198006 4.267213 1.434613 2.793557 24 C 5.540448 4.933047 3.762724 2.453573 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397761 26 C 3.869807 6.254689 5.767873 10.308138 6.777411 27 C 4.880027 7.248859 6.573118 10.557999 7.394240 28 C 6.129724 8.535386 7.921593 11.895708 8.771853 29 C 6.575766 8.987854 8.559758 12.934514 9.560392 30 C 5.868088 8.212972 7.964355 12.740876 9.099209 31 C 4.528524 6.854991 6.612106 11.494069 7.768918 32 H 6.749543 7.925239 7.022351 8.811698 7.094464 33 H 5.745172 7.656541 7.228628 11.258695 8.076336 34 H 2.469004 4.220075 3.205840 7.110683 3.805756 35 H 2.119847 4.263609 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821469 2.743582 2.723887 4.582665 2.157448 38 H 6.860639 5.068826 4.645556 2.670836 3.401869 39 H 6.182475 5.870406 4.631771 2.672967 3.401105 40 H 3.779346 4.020161 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053363 9.635627 13.953607 10.630649 43 H 6.506935 8.764952 8.657314 13.625830 9.867033 44 H 3.398054 5.168778 5.020373 9.876416 6.134002 45 H 2.560499 3.945760 3.543682 8.122154 4.482044 46 H 2.769921 4.798404 4.201918 8.595185 5.103463 47 H 2.685976 4.466576 4.389348 9.435865 5.581481 48 H 3.436686 5.699916 5.408047 10.257099 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040906 9.082723 9.042490 7.942145 6.732830 27 C 8.717588 9.627879 9.390112 8.176969 7.091288 28 C 10.097762 11.009900 10.750476 9.516791 8.453480 29 C 10.848421 11.859594 11.726866 10.548792 9.404973 30 C 10.320818 11.430474 11.459395 10.376064 9.145185 31 C 8.966028 10.097980 10.185436 9.152722 7.891715 32 H 7.855142 8.292072 8.021442 7.269389 6.775202 33 H 9.084491 10.038645 10.092033 9.194080 8.147732 34 H 5.126718 6.014290 5.856837 4.743262 3.560533 35 H 6.797678 8.066560 8.396306 7.543772 6.170805 36 H 2.929194 4.245968 5.260072 5.268880 4.273238 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282451 9.078477 8.709053 7.443274 6.458492 42 H 11.925476 12.926090 12.765315 11.566991 10.444353 43 H 11.040947 12.202746 12.315652 11.279309 10.015969 44 H 7.088925 8.242570 8.555243 7.784606 6.554381 45 H 5.413253 6.510755 6.810510 6.097394 4.912143 46 H 6.457249 7.444829 7.323610 6.168219 4.937909 47 H 6.777356 7.933150 8.086294 7.122031 5.809926 48 H 7.837636 8.941630 8.944127 7.835754 6.553177 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484464 7.252510 7.258339 33 H 3.142403 3.628095 4.034510 4.052576 3.612983 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986157 5.041295 4.089308 36 H 7.308596 8.324097 9.605185 10.027070 9.207988 37 H 8.336824 9.153544 10.518929 11.155239 10.503622 38 H 10.057935 10.648542 12.032145 12.851679 12.376162 39 H 8.168888 8.220462 9.508674 10.633672 10.601913 40 H 5.918575 6.161019 7.501550 8.503019 8.335573 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650763 4.733177 5.439846 5.223312 47 H 4.010575 4.727227 5.639679 5.964331 5.413315 48 H 2.673698 3.195870 3.932201 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949138 4.921894 0.000000 35 H 2.822888 7.125384 4.809193 3.502663 0.000000 36 H 7.853015 8.730462 8.587283 5.259495 5.208006 37 H 9.127610 8.313496 9.264125 5.654031 6.806373 38 H 11.028584 9.041819 10.877295 7.036098 8.933873 39 H 9.453515 7.321906 9.464137 5.025957 8.083244 40 H 7.140054 6.421613 7.561805 2.777147 5.630798 41 H 3.363076 5.298594 4.172497 3.177009 4.518751 42 H 3.383904 8.037443 4.816948 6.932151 6.048094 43 H 2.131886 8.047872 4.133097 6.555889 4.557090 44 H 2.787653 5.156051 2.701675 3.637426 2.575940 45 H 4.093570 4.586325 3.795191 2.552130 3.022849 46 H 4.244916 7.387757 6.231210 2.675511 3.059592 47 H 4.434742 8.578294 6.847061 3.910605 2.518631 48 H 3.076740 7.890723 5.746374 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317736 0.000000 38 H 4.710027 2.458078 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741477 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829795 10.121365 7.384072 5.482553 42 H 11.088493 12.237630 13.923266 11.611224 9.522293 43 H 9.710555 11.139545 13.116384 11.558364 9.249093 44 H 6.064554 7.097516 9.047538 8.299517 6.114857 45 H 4.854252 5.511575 7.327011 6.669321 4.602939 46 H 5.806715 6.889497 8.470135 6.394056 4.056502 47 H 5.354210 6.961452 8.863252 7.540247 5.150397 48 H 6.693290 8.112036 9.929967 8.103284 5.716634 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763915 4.402876 47 H 4.895608 6.878813 5.992311 4.923307 4.823437 48 H 3.557414 5.140407 4.555969 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983545675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000014 -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 3.22D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000183 -0.000000472 -0.000000503 2 9 0.000000109 0.000000051 -0.000000088 3 9 0.000000670 0.000000828 0.000000336 4 8 0.000000242 0.000000174 0.000000067 5 7 -0.000000297 0.000000287 0.000000384 6 7 -0.000000223 0.000000092 0.000000574 7 7 -0.000000314 0.000000364 0.000000715 8 7 -0.000000069 -0.000000187 -0.000000215 9 7 -0.000000365 -0.000000389 0.000000002 10 6 -0.000000397 0.000000262 0.000000768 11 6 -0.000000323 0.000000157 0.000000563 12 6 -0.000000137 -0.000000034 0.000000104 13 6 -0.000000007 0.000000139 0.000000092 14 6 0.000000211 -0.000000006 -0.000000256 15 6 0.000000342 0.000000027 -0.000000391 16 6 0.000000044 -0.000000277 -0.000000301 17 6 -0.000000085 -0.000000577 -0.000000556 18 6 -0.000000146 -0.000000429 -0.000000221 19 6 -0.000000459 -0.000000311 -0.000000169 20 6 -0.000000211 -0.000000358 -0.000000371 21 6 -0.000000358 -0.000000621 -0.000000310 22 6 -0.000000433 -0.000000573 -0.000000242 23 6 -0.000000269 -0.000000399 -0.000000147 24 6 -0.000000184 -0.000000162 -0.000000121 25 6 -0.000000014 -0.000000202 -0.000000107 26 6 0.000000292 0.000000255 0.000000086 27 6 0.000000403 0.000000456 0.000000216 28 6 0.000000449 0.000000670 0.000000322 29 6 0.000000513 0.000000605 0.000000176 30 6 0.000000362 0.000000409 0.000000140 31 6 0.000000196 0.000000282 0.000000046 32 1 -0.000000433 0.000000322 0.000000864 33 1 -0.000000146 0.000000311 0.000000563 34 1 0.000000085 0.000000092 0.000000005 35 1 0.000000107 -0.000000123 -0.000000262 36 1 -0.000000316 -0.000000720 -0.000000591 37 1 -0.000000479 -0.000000727 -0.000000339 38 1 -0.000000576 -0.000000700 -0.000000271 39 1 -0.000000034 -0.000000048 -0.000000029 40 1 0.000000078 -0.000000080 -0.000000103 41 1 0.000000383 0.000000532 0.000000242 42 1 0.000000596 0.000000743 0.000000285 43 1 0.000000338 0.000000370 0.000000089 44 1 -0.000000188 -0.000000084 0.000000145 45 1 -0.000000276 -0.000000146 0.000000086 46 1 0.000000487 0.000000124 -0.000000329 47 1 0.000000486 -0.000000068 -0.000000577 48 1 0.000000529 0.000000140 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 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 77 DE= -3.77D-11 DEPred=-5.04D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00278 0.00324 0.00372 0.00791 Eigenvalues --- 0.01008 0.01089 0.01436 0.01523 0.01655 Eigenvalues --- 0.01827 0.01944 0.02015 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02231 Eigenvalues --- 0.02238 0.02246 0.02252 0.02264 0.02276 Eigenvalues --- 0.02294 0.02300 0.02319 0.02332 0.02494 Eigenvalues --- 0.02524 0.02730 0.03088 0.03315 0.03662 Eigenvalues --- 0.04313 0.04750 0.05018 0.05132 0.05445 Eigenvalues --- 0.05578 0.05651 0.05996 0.06595 0.06814 Eigenvalues --- 0.07333 0.08296 0.09070 0.09517 0.12704 Eigenvalues --- 0.15527 0.15732 0.15860 0.15962 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16048 0.16698 0.17345 0.17697 Eigenvalues --- 0.19139 0.19466 0.21225 0.22029 0.22236 Eigenvalues --- 0.22732 0.23062 0.23325 0.23600 0.23762 Eigenvalues --- 0.24067 0.24634 0.24935 0.24994 0.25118 Eigenvalues --- 0.25356 0.25416 0.25852 0.26181 0.26775 Eigenvalues --- 0.27948 0.29050 0.29534 0.30426 0.31132 Eigenvalues --- 0.32822 0.33810 0.34195 0.34589 0.34673 Eigenvalues --- 0.34732 0.34953 0.35018 0.35132 0.35474 Eigenvalues --- 0.35533 0.35565 0.35581 0.35590 0.35660 Eigenvalues --- 0.35846 0.35968 0.36075 0.36244 0.37312 Eigenvalues --- 0.39546 0.39715 0.40491 0.42500 0.42829 Eigenvalues --- 0.43432 0.44255 0.45816 0.46101 0.46723 Eigenvalues --- 0.47140 0.47262 0.47402 0.47779 0.48146 Eigenvalues --- 0.48453 0.48880 0.50231 0.51862 0.52404 Eigenvalues --- 0.53084 0.53961 0.55607 0.59717 0.62289 Eigenvalues --- 0.66274 0.77769 1.30133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.16118997D-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= 2.16614820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 -0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.430721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928299 6.666320 2 9 0 -2.012125 10.806862 2.820629 3 9 0 2.347932 9.408356 -0.072976 4 8 0 1.087462 8.426227 4.446921 5 7 0 1.127599 11.186085 5.097253 6 7 0 2.117635 10.906769 5.974737 7 7 0 2.737419 12.579390 4.591092 8 7 0 -0.487011 7.382610 6.488842 9 7 0 3.761060 4.252754 12.000352 10 6 0 3.055602 11.765455 5.631103 11 6 0 1.519793 12.182374 4.282821 12 6 0 -0.105038 10.428598 5.106129 13 6 0 -0.056470 9.192655 4.168624 14 6 0 -1.346574 8.331810 4.367058 15 6 0 -1.353522 7.107224 3.441435 16 6 0 -1.470719 7.876731 5.798017 17 6 0 -2.190351 7.236026 8.031308 18 6 0 -0.870742 7.019000 7.765153 19 6 0 2.981798 4.723988 11.286729 20 6 0 0.123781 6.437849 8.684454 21 6 0 -0.112239 6.381150 10.061849 22 6 0 0.818512 5.818577 10.917109 23 6 0 2.013405 5.306756 10.403151 24 6 0 2.264213 5.366791 9.030206 25 6 0 1.324720 5.928543 8.182369 26 6 0 0.058020 9.654069 2.719147 27 6 0 1.168255 9.311374 1.951944 28 6 0 1.265861 9.754702 0.644584 29 6 0 0.293964 10.539144 0.050134 30 6 0 -0.818773 10.888934 0.804414 31 6 0 -0.913279 10.444059 2.109437 32 1 0 4.001384 11.812093 6.152061 33 1 0 0.892583 12.581574 3.498828 34 1 0 0.947415 8.008160 5.317033 35 1 0 -2.208150 8.960403 4.132005 36 1 0 -2.740272 7.012001 8.932410 37 1 0 -1.024486 6.795810 10.475524 38 1 0 0.629860 5.780448 11.983609 39 1 0 3.192028 4.971293 8.633543 40 1 0 1.514421 5.970858 7.117121 41 1 0 1.950696 8.702586 2.383678 42 1 0 0.410667 10.865265 -0.976103 43 1 0 -1.614032 11.500572 0.395475 44 1 0 -0.926991 11.085911 4.822157 45 1 0 -0.255367 10.104995 6.135540 46 1 0 -0.463329 6.500795 3.615260 47 1 0 -2.237205 6.493046 3.627216 48 1 0 -1.365135 7.414038 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794041 0.000000 5 N 5.467656 3.896754 5.601856 2.835728 0.000000 6 N 5.938905 5.197431 6.234830 3.090075 1.352097 7 N 7.652146 5.369782 5.653378 4.471230 2.188382 8 N 2.551974 5.244737 7.429536 2.781645 4.360036 9 N 9.344391 12.670963 13.203878 9.034396 10.132076 10 C 7.221297 5.873629 6.212345 4.052937 2.082753 11 C 6.630921 4.062571 5.230101 3.784505 1.345253 12 C 4.112729 3.000596 5.820745 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701191 3.808737 5.598843 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944774 4.265460 17 C 1.719293 6.319321 9.539101 5.000847 5.934681 18 C 2.540948 6.332375 8.803700 4.101891 5.336258 19 C 8.190419 11.559216 12.303982 8.004877 9.138182 20 C 3.986013 7.618059 9.511222 4.779019 6.035016 21 C 4.702220 8.696653 10.859608 6.095001 7.019389 22 C 6.074579 9.922121 11.662230 6.981082 7.923156 23 C 6.760692 10.195622 11.255410 6.787131 7.968922 24 C 6.291608 9.297327 9.960380 5.634838 7.115068 25 C 4.977277 7.980025 9.017027 4.499810 6.099061 26 C 5.267768 2.371651 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648570 3.661852 28 C 7.587515 4.072764 1.343772 4.031680 4.679127 29 C 7.827364 3.614604 2.347897 4.942246 5.156247 30 C 6.911637 2.344343 3.604156 4.792339 4.722830 31 C 5.598151 1.358265 4.058460 3.679462 3.693620 32 H 7.999950 6.947750 6.874805 4.781478 3.124604 33 H 6.828881 3.470862 4.994510 4.266587 2.134850 34 H 4.147479 4.777410 5.742316 0.975443 3.190608 35 H 2.841471 2.273223 6.216140 3.353443 4.124632 36 H 2.455449 7.230840 10.617406 6.063926 6.862349 37 H 4.426257 8.698356 11.378464 6.592620 7.268548 38 H 6.772888 10.779849 12.707271 8.000701 8.768727 39 H 7.115423 9.743051 9.808338 5.821818 7.442503 40 H 4.917057 7.367721 8.013029 3.652547 5.606077 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859227 4.504276 2.586739 5.984659 6.123934 43 H 7.343919 2.553640 4.504882 5.758808 5.451802 44 H 4.190489 2.293796 6.123858 3.357491 2.075345 45 H 3.522600 3.816733 6.768171 2.733658 2.039459 46 H 4.200997 4.644613 5.473589 2.608429 5.165201 47 H 3.440702 4.394343 6.573730 3.932241 5.958819 48 H 4.593719 3.480179 4.883791 3.354577 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403509 0.000000 9 N 9.126050 11.192758 7.630127 0.000000 10 C 1.317273 1.358438 5.700452 9.874496 0.000000 11 C 2.201627 1.317294 5.650799 11.289926 2.085760 12 C 2.433804 3.601489 3.366875 10.030856 3.471661 13 C 3.305595 4.410699 2.974062 10.015594 4.294547 14 C 4.606060 5.896704 2.478266 10.049567 5.724236 15 C 5.736121 6.928355 3.180153 10.371210 6.777472 16 C 4.699856 6.424958 1.299644 8.886713 5.969725 17 C 6.021842 8.041737 2.302619 7.750646 7.334626 18 C 5.220223 7.349246 1.381459 6.858762 6.519139 19 C 8.197001 10.324661 6.490040 1.156965 9.031822 20 C 5.593681 7.829767 2.467054 5.385129 6.804551 21 C 6.492924 8.744594 3.729578 4.826003 7.658817 22 C 7.211412 9.455648 4.874437 3.504826 8.265095 23 C 7.140158 9.337849 5.087540 2.591577 8.097741 24 C 6.328407 8.482408 4.253386 3.507619 7.288559 25 C 5.503189 7.689392 2.874842 4.829183 6.601095 26 C 4.050942 4.386440 4.434770 11.359026 4.682193 27 C 4.430516 4.484117 5.200335 11.544816 4.808410 28 C 5.519357 5.071417 6.546353 12.862772 5.666716 29 C 6.209818 5.545572 7.213224 13.940845 6.346471 30 C 5.946011 5.462881 6.687084 13.797201 6.251079 31 C 4.933668 4.903655 5.360352 12.570278 5.468110 32 H 2.097515 2.150112 6.315017 9.560536 1.080776 33 H 3.230457 2.143937 6.154080 12.242276 3.145044 34 H 3.194358 4.962585 1.955000 8.166175 4.319764 35 H 5.088852 6.145444 3.317595 10.940947 6.150016 36 H 6.893207 8.935768 3.344482 7.700196 8.190611 37 H 6.857842 9.067980 4.065322 5.629714 8.050646 38 H 8.037362 10.262394 5.831534 3.484041 9.058636 39 H 6.591923 8.627353 4.893824 3.489340 7.429259 40 H 5.102169 7.179780 2.528539 5.643155 6.177447 41 H 4.216870 4.530035 4.953497 10.749830 4.598669 42 H 7.157488 6.272612 8.286140 14.944524 7.173646 43 H 6.738404 6.140209 7.440222 14.700191 7.020501 44 H 3.260411 3.963807 4.084834 10.963409 4.120343 45 H 2.509948 4.179081 2.754971 9.207412 3.738195 46 H 5.625043 6.938757 3.005933 9.654476 6.645536 47 H 6.629965 7.919565 3.470361 10.540754 7.734834 48 H 6.094972 6.952545 4.187805 11.337929 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975873 2.527188 1.506703 2.481805 17 C 7.230676 4.806009 4.827233 3.916559 4.667313 18 C 6.670961 4.391136 4.280518 3.673818 4.351482 19 C 10.335362 8.959406 8.936860 8.923735 9.274883 20 C 7.370400 5.364966 5.292842 4.938517 5.488146 21 C 8.349545 6.398520 6.529761 6.144861 6.774795 22 C 9.219733 7.474807 7.595528 7.342147 7.890757 23 C 9.218254 7.666780 7.632425 7.541541 7.939986 24 C 8.339304 6.828882 6.607404 6.601067 6.881241 25 C 7.372580 5.635420 5.354649 5.241003 5.571241 26 C 3.312730 2.514789 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535294 3.621696 3.665544 28 C 4.381192 4.715812 3.805695 4.765107 4.657540 29 C 4.703031 5.072919 4.347160 5.118546 5.098353 30 C 4.386478 4.384754 3.844005 4.416999 4.641246 31 C 3.696644 3.103813 2.557418 3.121889 3.619738 32 H 3.128812 4.457660 5.221270 6.625652 7.626159 33 H 1.080463 2.866002 3.582471 4.881407 5.917498 34 H 4.338350 2.647765 1.931232 2.503915 3.102235 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154728 5.766977 5.886570 4.952448 5.664182 37 H 8.592904 6.547743 6.816078 6.306854 7.048664 38 H 10.053794 8.333374 8.555011 8.272098 8.869210 39 H 8.586317 7.286664 6.950405 7.077774 7.223726 40 H 6.827607 5.151523 4.641262 4.617601 4.798656 41 H 3.987649 3.823205 2.730369 3.865651 3.818623 42 H 5.533645 6.119655 5.429922 6.168926 6.062167 43 H 5.039560 5.061269 4.689257 5.087833 5.352311 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054647 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762724 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308134 6.777410 27 C 4.880027 7.248860 6.573118 10.557995 7.394239 28 C 6.129724 8.535386 7.921593 11.895704 8.771852 29 C 6.575767 8.987856 8.559759 12.934510 9.560391 30 C 5.868089 8.212975 7.964356 12.740872 9.099209 31 C 4.528525 6.854994 6.612107 11.494065 7.768917 32 H 6.749543 7.925247 7.022351 8.811674 7.094457 33 H 5.745173 7.656549 7.228629 11.258681 8.076332 34 H 2.469005 4.220077 3.205841 7.110680 3.805755 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821472 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068824 4.645556 2.670836 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305176 9.805955 6.940205 42 H 7.639349 10.053364 9.635628 13.953603 10.630649 43 H 6.506936 8.764955 8.657315 13.625826 9.867033 44 H 3.398056 5.168786 5.020374 9.876406 6.134000 45 H 2.560501 3.945768 3.543683 8.122144 4.482040 46 H 2.769921 4.798401 4.201921 8.595195 5.103469 47 H 2.685975 4.466569 4.389347 9.435873 5.581484 48 H 3.436686 5.699912 5.408049 10.257107 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040912 9.082727 9.042487 7.942135 6.732820 27 C 8.717594 9.627883 9.390109 8.176959 7.091278 28 C 10.097767 11.009904 10.750473 9.516782 8.453470 29 C 10.848427 11.859598 11.726863 10.548783 9.404964 30 C 10.320824 11.430478 11.459393 10.376055 9.145177 31 C 8.966034 10.097984 10.185433 9.152713 7.891707 32 H 7.855156 8.292080 8.021423 7.269346 6.775163 33 H 9.084502 10.038651 10.092022 9.194053 8.147707 34 H 5.126725 6.014294 5.856834 4.743252 3.560522 35 H 6.797680 8.066561 8.396305 7.543770 6.170803 36 H 2.929191 4.245966 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282457 9.078481 8.709050 7.443263 6.458482 42 H 11.925482 12.926094 12.765313 11.566982 10.444344 43 H 11.040953 12.202750 12.315649 11.279301 10.015961 44 H 7.088933 8.242574 8.555236 7.784587 6.554363 45 H 5.413263 6.510760 6.810501 6.097373 4.912122 46 H 6.457251 7.444833 7.323620 6.168233 4.937923 47 H 6.777352 7.933149 8.086301 7.122045 5.809939 48 H 7.837637 8.941633 8.944134 7.835764 6.553186 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484462 7.252508 7.258338 33 H 3.142401 3.628092 4.034507 4.052573 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308598 8.324098 9.605185 10.027071 9.207990 37 H 8.336837 9.153556 10.518941 11.155251 10.503635 38 H 10.057942 10.648550 12.032152 12.851687 12.376169 39 H 8.168872 8.220446 9.508658 10.633657 10.601899 40 H 5.918558 6.161001 7.501533 8.503004 8.335559 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024024 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319331 3.650759 4.733173 5.439842 5.223309 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673698 3.195871 3.932201 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949132 4.921890 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853018 8.730472 8.587293 5.259497 5.208006 37 H 9.127623 8.313531 9.264152 5.654044 6.806377 38 H 11.028592 9.041840 10.877310 7.036105 8.933875 39 H 9.453501 7.321840 9.464097 5.025941 8.083240 40 H 7.140039 6.421554 7.561766 2.777123 5.630794 41 H 3.363077 5.298591 4.172494 3.177008 4.518751 42 H 3.383904 8.037441 4.816946 6.932151 6.048096 43 H 2.131886 8.047871 4.133095 6.555889 4.557091 44 H 2.787654 5.156052 2.701677 3.637424 2.575939 45 H 4.093570 4.586326 3.795192 2.552128 3.022848 46 H 4.244914 7.387754 6.231206 2.675515 3.059592 47 H 4.434742 8.578292 6.847060 3.910608 2.518632 48 H 3.076740 7.890722 5.746372 3.774054 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317727 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829807 10.121373 7.384056 5.482533 42 H 11.088494 12.237643 13.923274 11.611209 9.522278 43 H 9.710558 11.139557 13.116391 11.558350 9.249080 44 H 6.064562 7.097537 9.047548 8.299490 6.114829 45 H 4.854261 5.511598 7.327022 6.669291 4.602906 46 H 5.806711 6.889496 8.470138 6.394073 4.056521 47 H 5.354202 6.961442 8.863248 7.540266 5.150419 48 H 6.693286 8.112035 9.929969 8.103297 5.716647 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491732 6.394770 6.057136 4.763914 4.402876 47 H 4.895607 6.878813 5.992312 4.923307 4.823437 48 H 3.557415 5.140406 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985880612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 -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 3.89D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2034 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2429 612. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000042 -0.000000509 -0.000000461 2 9 0.000000063 0.000000043 -0.000000022 3 9 0.000000602 0.000000869 0.000000399 4 8 0.000000113 0.000000208 0.000000092 5 7 -0.000000290 -0.000000043 0.000000456 6 7 -0.000000379 0.000000200 0.000000406 7 7 -0.000000252 0.000000358 0.000000872 8 7 0.000000041 -0.000000214 -0.000000343 9 7 -0.000000364 -0.000000405 0.000000007 10 6 -0.000000355 0.000000323 0.000000702 11 6 -0.000000189 0.000000279 0.000000618 12 6 -0.000000114 0.000000015 0.000000176 13 6 0.000000147 0.000000098 0.000000032 14 6 0.000000139 -0.000000109 -0.000000258 15 6 0.000000453 0.000000057 -0.000000378 16 6 0.000000020 -0.000000224 -0.000000297 17 6 -0.000000325 -0.000000524 -0.000000425 18 6 -0.000000210 -0.000000348 -0.000000421 19 6 -0.000000615 -0.000000212 -0.000000320 20 6 -0.000000194 -0.000000401 -0.000000175 21 6 -0.000000353 -0.000000543 -0.000000181 22 6 -0.000000227 -0.000000615 -0.000000319 23 6 -0.000000236 -0.000000436 -0.000000035 24 6 -0.000000126 -0.000000274 0.000000136 25 6 -0.000000016 -0.000000270 -0.000000222 26 6 0.000000235 0.000000267 0.000000120 27 6 0.000000393 0.000000504 0.000000168 28 6 0.000000528 0.000000650 0.000000221 29 6 0.000000501 0.000000599 0.000000252 30 6 0.000000375 0.000000399 0.000000068 31 6 0.000000249 0.000000248 0.000000042 32 1 -0.000000473 0.000000325 0.000000852 33 1 -0.000000229 0.000000294 0.000000479 34 1 0.000000069 0.000000081 0.000000031 35 1 0.000000126 -0.000000126 -0.000000298 36 1 -0.000000282 -0.000000728 -0.000000589 37 1 -0.000000464 -0.000000683 -0.000000402 38 1 -0.000000562 -0.000000672 -0.000000321 39 1 -0.000000088 -0.000000067 -0.000000043 40 1 0.000000026 -0.000000076 -0.000000179 41 1 0.000000395 0.000000529 0.000000242 42 1 0.000000598 0.000000738 0.000000285 43 1 0.000000345 0.000000359 0.000000079 44 1 -0.000000205 -0.000000048 0.000000104 45 1 -0.000000265 -0.000000141 0.000000108 46 1 0.000000456 0.000000123 -0.000000339 47 1 0.000000456 -0.000000071 -0.000000571 48 1 0.000000527 0.000000173 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000067 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 78 DE= 1.00D-11 DEPred=-3.43D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00293 0.00330 0.00480 0.00791 Eigenvalues --- 0.01013 0.01096 0.01450 0.01541 0.01659 Eigenvalues --- 0.01827 0.01944 0.02013 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02225 0.02232 Eigenvalues --- 0.02239 0.02247 0.02252 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02321 0.02333 0.02495 Eigenvalues --- 0.02525 0.02731 0.03090 0.03312 0.03659 Eigenvalues --- 0.04333 0.04763 0.04991 0.05137 0.05456 Eigenvalues --- 0.05570 0.05648 0.06001 0.06586 0.06828 Eigenvalues --- 0.07344 0.08295 0.09051 0.09527 0.12711 Eigenvalues --- 0.15510 0.15731 0.15851 0.15966 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16021 0.16048 0.16699 0.17293 0.17678 Eigenvalues --- 0.19206 0.19419 0.21251 0.22028 0.22244 Eigenvalues --- 0.22705 0.23065 0.23352 0.23603 0.23762 Eigenvalues --- 0.24066 0.24634 0.24937 0.24994 0.25118 Eigenvalues --- 0.25353 0.25413 0.25852 0.26149 0.26845 Eigenvalues --- 0.27955 0.29035 0.29531 0.30435 0.31145 Eigenvalues --- 0.32817 0.33846 0.34189 0.34588 0.34687 Eigenvalues --- 0.34731 0.34952 0.35018 0.35130 0.35474 Eigenvalues --- 0.35533 0.35565 0.35588 0.35591 0.35659 Eigenvalues --- 0.35840 0.35963 0.36076 0.36246 0.37290 Eigenvalues --- 0.39498 0.39712 0.40580 0.42544 0.42832 Eigenvalues --- 0.43431 0.44223 0.45928 0.46103 0.46728 Eigenvalues --- 0.47129 0.47266 0.47402 0.47829 0.48145 Eigenvalues --- 0.48463 0.48892 0.50240 0.51859 0.52405 Eigenvalues --- 0.53082 0.53954 0.55593 0.59720 0.62303 Eigenvalues --- 0.66335 0.77046 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.91881214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12666682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 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2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.321765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973623 7.928319 6.666325 2 9 0 -2.012132 10.806844 2.820621 3 9 0 2.347947 9.408376 -0.072968 4 8 0 1.087469 8.426237 4.446926 5 7 0 1.127584 11.186096 5.097253 6 7 0 2.117617 10.906790 5.974742 7 7 0 2.737388 12.579422 4.591106 8 7 0 -0.487006 7.382601 6.488838 9 7 0 3.761047 4.252714 12.000343 10 6 0 3.055576 11.765488 5.631116 11 6 0 1.519770 12.182393 4.282827 12 6 0 -0.105048 10.428600 5.106126 13 6 0 -0.056467 9.192656 4.168623 14 6 0 -1.346566 8.331802 4.367054 15 6 0 -1.353499 7.107212 3.441435 16 6 0 -1.470712 7.876728 5.798015 17 6 0 -2.190340 7.236048 8.031315 18 6 0 -0.870735 7.019005 7.765153 19 6 0 2.981788 4.723956 11.286722 20 6 0 0.123785 6.437846 8.684453 21 6 0 -0.112206 6.381208 10.061855 22 6 0 0.818541 5.818626 10.917114 23 6 0 2.013399 5.306735 10.403146 24 6 0 2.264179 5.366709 9.030193 25 6 0 1.324691 5.928471 8.182357 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168264 9.311384 1.951947 28 6 0 1.265871 9.754712 0.644587 29 6 0 0.293968 10.539145 0.050134 30 6 0 -0.818774 10.888925 0.804410 31 6 0 -0.913280 10.444051 2.109433 32 1 0 4.001354 11.812136 6.152081 33 1 0 0.892559 12.581586 3.498831 34 1 0 0.947419 8.008164 5.317035 35 1 0 -2.208146 8.960387 4.131993 36 1 0 -2.740257 7.012032 8.932421 37 1 0 -1.024425 6.795925 10.475535 38 1 0 0.629913 5.780544 11.983620 39 1 0 3.191967 4.971156 8.633523 40 1 0 1.514367 5.970741 7.117104 41 1 0 1.950709 8.702604 2.383683 42 1 0 0.410672 10.865266 -0.976103 43 1 0 -1.614037 11.500555 0.395468 44 1 0 -0.927005 11.085907 4.822149 45 1 0 -0.255379 10.104998 6.135537 46 1 0 -0.463304 6.500788 3.615269 47 1 0 -2.237181 6.493030 3.627212 48 1 0 -1.365106 7.414023 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898960 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233165 4.794043 0.000000 5 N 5.467631 3.896754 5.601854 2.835729 0.000000 6 N 5.938880 5.197431 6.234830 3.090077 1.352096 7 N 7.652120 5.369785 5.653388 4.471239 2.188382 8 N 2.551974 5.244737 7.429538 2.781646 4.360044 9 N 9.344388 12.670971 13.203884 9.034402 10.132105 10 C 7.221271 5.873631 6.212351 4.052944 2.082753 11 C 6.630896 4.062574 5.230106 3.784511 1.345254 12 C 4.112706 3.000595 5.820744 2.422003 1.446810 13 C 4.043125 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993371 5.875563 2.437175 3.847285 15 C 3.701207 3.808738 5.598847 2.951129 5.053196 16 C 1.736481 4.212314 7.169138 2.944774 4.265457 17 C 1.719293 6.319310 9.539102 5.000842 5.934662 18 C 2.540947 6.332370 8.803701 4.101889 5.336254 19 C 8.190417 11.559222 12.303987 8.004882 9.138208 20 C 3.986011 7.618058 9.511224 4.779019 6.035022 21 C 4.702221 8.696634 10.859592 6.094981 7.019351 22 C 6.074580 9.922108 11.662217 6.981066 7.923131 23 C 6.760690 10.195626 11.255414 6.787134 7.968943 24 C 6.291604 9.297348 9.960404 5.634864 7.115133 25 C 4.977273 7.980045 9.017050 4.499840 6.099126 26 C 5.267762 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648572 3.661850 28 C 7.587512 4.072764 1.343772 4.031681 4.679126 29 C 7.827359 3.614604 2.347897 4.942247 5.156246 30 C 6.911628 2.344343 3.604156 4.792340 4.722830 31 C 5.598141 1.358265 4.058460 3.679462 3.693619 32 H 7.999924 6.947751 6.874813 4.781485 3.124603 33 H 6.828856 3.470865 4.994513 4.266592 2.134850 34 H 4.147473 4.777409 5.742318 0.975443 3.190613 35 H 2.841471 2.273219 6.216139 3.353442 4.124633 36 H 2.455450 7.230828 10.617407 6.063921 6.862326 37 H 4.426259 8.698318 11.378432 6.592582 7.268470 38 H 6.772890 10.779826 12.707247 8.000675 8.768678 39 H 7.115418 9.743086 9.808378 5.821863 7.442604 40 H 4.917049 7.367758 8.013072 3.652609 5.606186 41 H 6.571878 4.508087 2.586707 2.253560 3.769447 42 H 8.859222 4.504276 2.586739 5.984661 6.123933 43 H 7.343909 2.553641 4.504882 5.758809 5.451803 44 H 4.190464 2.293794 6.123855 3.357491 2.075344 45 H 3.522572 3.816731 6.768170 2.733658 2.039458 46 H 4.201011 4.644615 5.473600 2.608429 5.165202 47 H 3.440728 4.394341 6.573734 3.932240 5.958819 48 H 4.593733 3.480181 4.883791 3.354571 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412286 6.403520 0.000000 9 N 9.126086 11.192798 7.630126 0.000000 10 C 1.317273 1.358438 5.700463 9.874538 0.000000 11 C 2.201627 1.317294 5.650809 11.289959 2.085760 12 C 2.433803 3.601489 3.366882 10.030876 3.471661 13 C 3.305596 4.410704 2.974065 10.015601 4.294551 14 C 4.606060 5.896708 2.478265 10.049566 5.724239 15 C 5.736121 6.928361 3.180143 10.371193 6.777476 16 C 4.699853 6.424957 1.299645 8.886712 5.969723 17 C 6.021821 8.041716 2.302619 7.750643 7.334604 18 C 5.220219 7.349243 1.381459 6.858761 6.519136 19 C 8.197033 10.324696 6.490039 1.156965 9.031860 20 C 5.593689 7.829775 2.467053 5.385127 6.804560 21 C 6.492880 8.744549 3.729573 4.826003 7.658770 22 C 7.211383 9.455618 4.874433 3.504826 8.265062 23 C 7.140185 9.337877 5.087539 2.591577 8.097771 24 C 6.328488 8.482491 4.253390 3.507619 7.288649 25 C 5.503268 7.689470 2.874847 4.829183 6.601179 26 C 4.050943 4.386447 4.434772 11.359033 4.682198 27 C 4.430516 4.484126 5.200337 11.544822 4.808416 28 C 5.519358 5.071427 6.546355 12.862779 5.666722 29 C 6.209818 5.545581 7.213225 13.940852 6.346476 30 C 5.946011 5.462888 6.687085 13.797209 6.251084 31 C 4.933668 4.903661 5.360352 12.570286 5.468114 32 H 2.097515 2.150112 6.315027 9.560584 1.080776 33 H 3.230456 2.143937 6.154088 12.242305 3.145044 34 H 3.194366 4.962597 1.955001 8.166180 4.319775 35 H 5.088854 6.145447 3.317597 10.940949 6.150019 36 H 6.893181 8.935740 3.344482 7.700190 8.190583 37 H 6.857752 9.067887 4.065312 5.629715 8.050550 38 H 8.037305 10.262332 5.831528 3.484041 9.058570 39 H 6.592048 8.627484 4.893831 3.489339 7.429400 40 H 5.102302 7.179911 2.528549 5.643156 6.177587 41 H 4.216871 4.530045 4.953500 10.749836 4.598675 42 H 7.157488 6.272620 8.286141 14.944531 7.173651 43 H 6.738405 6.140215 7.440222 14.700199 7.020505 44 H 3.260410 3.963805 4.084841 10.963431 4.120341 45 H 2.509947 4.179079 2.754981 9.207434 3.738193 46 H 5.625044 6.938767 3.005920 9.654452 6.645542 47 H 6.629965 7.919571 3.470353 10.540734 7.734838 48 H 6.094969 6.952550 4.187796 11.337910 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975870 2.527187 1.506703 2.481805 17 C 7.230657 4.805992 4.827226 3.916560 4.667322 18 C 6.670958 4.391132 4.280516 3.673817 4.351480 19 C 10.335391 8.959424 8.936867 8.923733 9.274866 20 C 7.370407 5.364970 5.292843 4.938516 5.488138 21 C 8.349506 6.398491 6.529742 6.144853 6.774795 22 C 9.219707 7.474788 7.595515 7.342141 7.890753 23 C 9.218278 7.666795 7.632431 7.541539 7.939971 24 C 8.339375 6.828929 6.607430 6.601070 6.881218 25 C 7.372647 5.635469 5.354677 5.241007 5.571218 26 C 3.312736 2.514788 1.525448 2.537097 3.000096 27 C 3.714734 3.580270 2.535294 3.621697 3.665547 28 C 4.381198 4.715811 3.805695 4.765108 4.657544 29 C 4.703036 5.072917 4.347159 5.118546 5.098357 30 C 4.386483 4.384753 3.844005 4.416998 4.641248 31 C 3.696648 3.103812 2.557417 3.121888 3.619739 32 H 3.128811 4.457660 5.221273 6.625655 7.626163 33 H 1.080463 2.866002 3.582474 4.881410 5.917503 34 H 4.338359 2.647769 1.931233 2.503912 3.102227 35 H 4.929648 2.743648 2.164489 1.092104 2.154425 36 H 8.154703 5.766958 5.886563 4.952449 5.664193 37 H 8.592822 6.547682 6.816040 6.306840 7.048670 38 H 10.053741 8.333338 8.554987 8.272090 8.869210 39 H 8.586427 7.286736 6.950447 7.077781 7.223695 40 H 6.827721 5.151606 4.641314 4.617610 4.798621 41 H 3.987655 3.823204 2.730369 3.865653 3.818626 42 H 5.533649 6.119653 5.429922 6.168926 6.062171 43 H 5.039565 5.061268 4.689256 5.087832 5.352313 44 H 2.734932 1.090096 2.183880 2.822807 4.232999 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054655 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308140 6.777411 27 C 4.880027 7.248858 6.573118 10.558001 7.394241 28 C 6.129725 8.535385 7.921593 11.895710 8.771853 29 C 6.575766 8.987852 8.559757 12.934516 9.560392 30 C 5.868086 8.212969 7.964353 12.740878 9.099209 31 C 4.528522 6.854987 6.612104 11.494071 7.768917 32 H 6.749542 7.925224 7.022347 8.811717 7.094466 33 H 5.745171 7.656530 7.228625 11.258707 8.076338 34 H 2.469003 4.220072 3.205838 7.110684 3.805755 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596955 2.931538 37 H 4.821463 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779350 4.020154 2.684686 4.592767 2.146740 41 H 4.903657 7.155055 6.305178 9.805960 6.940207 42 H 7.639348 10.053361 9.635626 13.953609 10.630649 43 H 6.506933 8.764948 8.657312 13.625833 9.867032 44 H 3.398052 5.168769 5.020371 9.876425 6.134005 45 H 2.560497 3.945747 3.543679 8.122165 4.482046 46 H 2.769921 4.798408 4.201915 8.595172 5.103456 47 H 2.685978 4.466586 4.389349 9.435854 5.581478 48 H 3.436686 5.699921 5.408046 10.257089 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040893 9.082713 9.042492 7.942159 6.732845 27 C 8.717577 9.627870 9.390113 8.176983 7.091303 28 C 10.097750 11.009890 10.750478 9.516805 8.453494 29 C 10.848409 11.859584 11.726867 10.548805 9.404986 30 C 10.320806 11.430464 11.459397 10.376077 9.145198 31 C 8.966015 10.097970 10.185438 9.152735 7.891729 32 H 7.855106 8.292044 8.021457 7.269445 6.775254 33 H 9.084466 10.038627 10.092042 9.194115 8.147767 34 H 5.126705 6.014280 5.856838 4.743277 3.560551 35 H 6.797675 8.066558 8.396307 7.543777 6.170810 36 H 2.929200 4.245971 5.260068 5.268873 4.273231 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078467 8.709055 7.443289 6.458508 42 H 11.925464 12.926080 12.765317 11.567004 10.444366 43 H 11.040935 12.202737 12.315654 11.279322 10.015982 44 H 7.088907 8.242558 8.555252 7.784633 6.554409 45 H 5.413232 6.510742 6.810519 6.097424 4.912175 46 H 6.457248 7.444825 7.323599 6.168201 4.937892 47 H 6.777363 7.933154 8.086285 7.122011 5.809906 48 H 7.837635 8.941627 8.944118 7.835742 6.553165 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656160 5.649892 6.484470 7.252515 7.258343 33 H 3.142405 3.628096 4.034512 4.052578 3.612986 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986156 5.041293 4.089306 36 H 7.308592 8.324096 9.605184 10.027068 9.207984 37 H 8.336800 9.153522 10.518907 11.155216 10.503599 38 H 10.057918 10.648526 12.032128 12.851663 12.376146 39 H 8.168912 8.220487 9.508698 10.633695 10.601936 40 H 5.918604 6.161049 7.501577 8.503044 8.335597 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489878 5.708540 6.125553 5.417829 46 H 3.319337 3.650767 4.733182 5.439851 5.223316 47 H 4.010575 4.727228 5.639680 5.964332 5.413315 48 H 2.673697 3.195869 3.932202 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436718 4.949144 4.921897 0.000000 35 H 2.822886 7.125386 4.809194 3.502663 0.000000 36 H 7.853010 8.730442 8.587270 5.259492 5.208007 37 H 9.127587 8.313428 9.264076 5.654008 6.806365 38 H 11.028568 9.041768 10.877261 7.036082 8.933869 39 H 9.453538 7.321999 9.464195 5.025982 8.083251 40 H 7.140080 6.421703 7.561866 2.777187 5.630805 41 H 3.363076 5.298599 4.172498 3.177010 4.518751 42 H 3.383904 8.037448 4.816949 6.932152 6.048092 43 H 2.131886 8.047875 4.133100 6.555889 4.557087 44 H 2.787651 5.156050 2.701674 3.637428 2.575941 45 H 4.093569 4.586324 3.795191 2.552133 3.022850 46 H 4.244919 7.387761 6.231214 2.675506 3.059592 47 H 4.434741 8.578296 6.847062 3.910602 2.518630 48 H 3.076741 7.890724 5.746376 3.774044 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317754 0.000000 38 H 4.710034 2.458079 0.000000 39 H 6.280589 4.949823 4.294459 0.000000 40 H 4.741466 4.290158 4.949890 2.472456 0.000000 41 H 8.230988 8.829774 10.121349 7.384099 5.482585 42 H 11.088491 12.237608 13.923250 11.611247 9.522317 43 H 9.710550 11.139521 13.116368 11.558385 9.249116 44 H 6.064543 7.097478 9.047515 8.299558 6.114903 45 H 4.854238 5.511531 7.326985 6.669367 4.602994 46 H 5.806720 6.889500 8.470134 6.394033 4.056474 47 H 5.354222 6.961469 8.863262 7.540218 5.150363 48 H 6.693297 8.112037 9.929966 8.103268 5.716617 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572739 7.183109 6.061512 1.771511 0.000000 46 H 3.491741 6.394779 6.057142 4.763916 4.402876 47 H 4.895610 6.878814 5.992310 4.923307 4.823437 48 H 3.557412 5.140408 4.555971 4.423722 4.740254 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982586298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000018 0.000014 -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 4.11D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2960 2783. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000306 -0.000000426 -0.000000455 2 9 0.000000095 0.000000081 -0.000000151 3 9 0.000000763 0.000000790 0.000000273 4 8 0.000000395 0.000000173 0.000000047 5 7 -0.000000271 0.000000482 0.000000455 6 7 -0.000000207 0.000000029 0.000000644 7 7 -0.000000180 0.000000370 0.000000729 8 7 -0.000000178 -0.000000094 -0.000000376 9 7 -0.000000425 -0.000000361 -0.000000051 10 6 -0.000000437 0.000000315 0.000000703 11 6 -0.000000488 -0.000000044 0.000000509 12 6 -0.000000052 0.000000028 0.000000049 13 6 -0.000000231 0.000000053 0.000000141 14 6 0.000000209 0.000000111 -0.000000263 15 6 0.000000214 0.000000024 -0.000000375 16 6 0.000000236 -0.000000412 -0.000000225 17 6 -0.000000177 -0.000000584 -0.000000614 18 6 -0.000000073 -0.000000438 -0.000000176 19 6 -0.000000292 -0.000000391 -0.000000033 20 6 -0.000000248 -0.000000346 -0.000000344 21 6 -0.000000431 -0.000000628 -0.000000236 22 6 -0.000000676 -0.000000477 -0.000000209 23 6 -0.000000184 -0.000000457 -0.000000103 24 6 -0.000000149 -0.000000147 -0.000000281 25 6 0.000000060 -0.000000175 -0.000000233 26 6 0.000000342 0.000000251 0.000000079 27 6 0.000000427 0.000000421 0.000000240 28 6 0.000000330 0.000000725 0.000000409 29 6 0.000000522 0.000000596 0.000000138 30 6 0.000000355 0.000000411 0.000000194 31 6 0.000000201 0.000000302 -0.000000035 32 1 -0.000000434 0.000000309 0.000000859 33 1 -0.000000114 0.000000366 0.000000587 34 1 0.000000098 0.000000092 -0.000000020 35 1 0.000000117 -0.000000157 -0.000000211 36 1 -0.000000320 -0.000000704 -0.000000602 37 1 -0.000000449 -0.000000795 -0.000000325 38 1 -0.000000617 -0.000000729 -0.000000217 39 1 0.000000043 -0.000000026 -0.000000062 40 1 0.000000121 -0.000000060 -0.000000062 41 1 0.000000382 0.000000521 0.000000252 42 1 0.000000591 0.000000743 0.000000292 43 1 0.000000332 0.000000376 0.000000101 44 1 -0.000000200 -0.000000128 0.000000206 45 1 -0.000000295 -0.000000152 0.000000064 46 1 0.000000533 0.000000108 -0.000000317 47 1 0.000000536 -0.000000054 -0.000000595 48 1 0.000000529 0.000000108 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000372 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 0.000000083 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 79 DE= 6.82D-12 DEPred=-3.32D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00263 0.00322 0.00360 0.00791 Eigenvalues --- 0.01007 0.01093 0.01428 0.01581 0.01668 Eigenvalues --- 0.01827 0.01944 0.02010 0.02124 0.02140 Eigenvalues --- 0.02178 0.02190 0.02221 0.02228 0.02232 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02297 0.02300 0.02326 0.02333 0.02499 Eigenvalues --- 0.02530 0.02730 0.03088 0.03313 0.03661 Eigenvalues --- 0.04375 0.04759 0.05117 0.05141 0.05468 Eigenvalues --- 0.05592 0.05659 0.05996 0.06624 0.06902 Eigenvalues --- 0.07383 0.08297 0.09079 0.09554 0.12737 Eigenvalues --- 0.15581 0.15765 0.15865 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16026 0.16049 0.16691 0.17535 0.17683 Eigenvalues --- 0.19247 0.19494 0.21251 0.22032 0.22318 Eigenvalues --- 0.22931 0.23087 0.23391 0.23609 0.23785 Eigenvalues --- 0.24113 0.24634 0.24947 0.24996 0.25117 Eigenvalues --- 0.25360 0.25500 0.25855 0.26375 0.27088 Eigenvalues --- 0.28103 0.29114 0.29533 0.30468 0.31146 Eigenvalues --- 0.32846 0.33995 0.34220 0.34590 0.34729 Eigenvalues --- 0.34772 0.34974 0.35070 0.35163 0.35479 Eigenvalues --- 0.35533 0.35568 0.35591 0.35598 0.35665 Eigenvalues --- 0.35856 0.35987 0.36081 0.36293 0.37407 Eigenvalues --- 0.39541 0.39775 0.40678 0.42556 0.42832 Eigenvalues --- 0.43435 0.44323 0.46100 0.46333 0.46729 Eigenvalues --- 0.47192 0.47279 0.47431 0.47899 0.48159 Eigenvalues --- 0.48516 0.49000 0.50442 0.51880 0.52435 Eigenvalues --- 0.53096 0.53963 0.55632 0.59779 0.62253 Eigenvalues --- 0.66565 0.76910 1.30361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.54406281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43927 0.56073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 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 0.000021 0.000004 NO Predicted change in Energy=-4.005406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928312 6.666324 2 9 0 -2.012129 10.806853 2.820623 3 9 0 2.347941 9.408365 -0.072971 4 8 0 1.087465 8.426233 4.446924 5 7 0 1.127591 11.186091 5.097253 6 7 0 2.117624 10.906780 5.974740 7 7 0 2.737405 12.579405 4.591099 8 7 0 -0.487009 7.382606 6.488841 9 7 0 3.761054 4.252732 12.000345 10 6 0 3.055589 11.765471 5.631110 11 6 0 1.519782 12.182383 4.282824 12 6 0 -0.105043 10.428600 5.106127 13 6 0 -0.056469 9.192656 4.168624 14 6 0 -1.346571 8.331807 4.367056 15 6 0 -1.353511 7.107219 3.441436 16 6 0 -1.470716 7.876730 5.798017 17 6 0 -2.190345 7.236039 8.031312 18 6 0 -0.870738 7.019004 7.765154 19 6 0 2.981793 4.723970 11.286724 20 6 0 0.123783 6.437848 8.684454 21 6 0 -0.112224 6.381176 10.061852 22 6 0 0.818526 5.818598 10.917111 23 6 0 2.013402 5.306744 10.403148 24 6 0 2.264198 5.366753 9.030199 25 6 0 1.324707 5.928510 8.182363 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168259 9.311379 1.951946 28 6 0 1.265867 9.754706 0.644586 29 6 0 0.293967 10.539143 0.050133 30 6 0 -0.818774 10.888928 0.804411 31 6 0 -0.913279 10.444054 2.109434 32 1 0 4.001369 11.812114 6.152072 33 1 0 0.892573 12.581579 3.498828 34 1 0 0.947416 8.008163 5.317035 35 1 0 -2.208149 8.960396 4.132000 36 1 0 -2.740264 7.012019 8.932417 37 1 0 -1.024457 6.795862 10.475530 38 1 0 0.629885 5.780489 11.983614 39 1 0 3.192000 4.971230 8.633532 40 1 0 1.514397 5.970805 7.117113 41 1 0 1.950702 8.702595 2.383682 42 1 0 0.410671 10.865263 -0.976104 43 1 0 -1.614034 11.500561 0.395469 44 1 0 -0.926998 11.085911 4.822152 45 1 0 -0.255375 10.104998 6.135538 46 1 0 -0.463317 6.500792 3.615265 47 1 0 -2.237193 6.493039 3.627216 48 1 0 -1.365122 7.414031 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794041 0.000000 5 N 5.467642 3.896756 5.601855 2.835728 0.000000 6 N 5.938891 5.197433 6.234830 3.090075 1.352097 7 N 7.652132 5.369786 5.653382 4.471233 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360040 9 N 9.344390 12.670969 13.203878 9.034399 10.132092 10 C 7.221283 5.873632 6.212347 4.052940 2.082753 11 C 6.630908 4.062575 5.230102 3.784507 1.345254 12 C 4.112717 3.000596 5.820744 2.422003 1.446810 13 C 4.043129 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701199 3.808737 5.598846 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265458 17 C 1.719293 6.319316 9.539101 5.000844 5.934671 18 C 2.540948 6.332374 8.803700 4.101890 5.336256 19 C 8.190418 11.559221 12.303983 8.004879 9.138196 20 C 3.986012 7.618060 9.511222 4.779018 6.035019 21 C 4.702221 8.696646 10.859600 6.094992 7.019373 22 C 6.074580 9.922117 11.662223 6.981075 7.923147 23 C 6.760691 10.195625 11.255410 6.787132 7.968933 24 C 6.291607 9.297338 9.960389 5.634850 7.115099 25 C 4.977275 7.980035 9.017036 4.499823 6.099091 26 C 5.267765 2.371651 3.619395 2.356385 3.024311 27 C 6.426000 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911633 2.344343 3.604156 4.792339 4.722831 31 C 5.598147 1.358265 4.058460 3.679462 3.693621 32 H 7.999935 6.947752 6.874809 4.781480 3.124603 33 H 6.828869 3.470866 4.994510 4.266588 2.134850 34 H 4.147475 4.777410 5.742316 0.975443 3.190610 35 H 2.841471 2.273222 6.216141 3.353443 4.124632 36 H 2.455449 7.230835 10.617406 6.063923 6.862337 37 H 4.426258 8.698342 11.378449 6.592603 7.268513 38 H 6.772889 10.779841 12.707259 8.000689 8.768706 39 H 7.115421 9.743068 9.808354 5.821838 7.442550 40 H 4.917053 7.367738 8.013047 3.652575 5.606127 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123934 43 H 7.343915 2.553641 4.504882 5.758809 5.451804 44 H 4.190477 2.293796 6.123856 3.357491 2.075344 45 H 3.522585 3.816733 6.768171 2.733659 2.039459 46 H 4.201004 4.644613 5.473594 2.608430 5.165201 47 H 3.440716 4.394342 6.573733 3.932241 5.958819 48 H 4.593726 3.480179 4.883792 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403514 0.000000 9 N 9.126069 11.192778 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874517 0.000000 11 C 2.201627 1.317294 5.650804 11.289943 2.085760 12 C 2.433803 3.601489 3.366880 10.030868 3.471661 13 C 3.305596 4.410701 2.974063 10.015598 4.294549 14 C 4.606060 5.896706 2.478265 10.049566 5.724237 15 C 5.736121 6.928358 3.180148 10.371201 6.777474 16 C 4.699853 6.424957 1.299645 8.886713 5.969723 17 C 6.021830 8.041726 2.302619 7.750644 7.334613 18 C 5.220220 7.349244 1.381459 6.858761 6.519136 19 C 8.197017 10.324678 6.490040 1.156965 9.031841 20 C 5.593685 7.829770 2.467054 5.385128 6.804555 21 C 6.492904 8.744574 3.729576 4.826003 7.658795 22 C 7.211400 9.455635 4.874435 3.504826 8.265080 23 C 7.140172 9.337863 5.087539 2.591576 8.097755 24 C 6.328445 8.482446 4.253387 3.507619 7.288601 25 C 5.503225 7.689428 2.874844 4.829183 6.601133 26 C 4.050943 4.386444 4.434771 11.359029 4.682196 27 C 4.430516 4.484121 5.200336 11.544818 4.808412 28 C 5.519358 5.071421 6.546354 12.862774 5.666719 29 C 6.209819 5.545577 7.213224 13.940847 6.346475 30 C 5.946012 5.462886 6.687085 13.797205 6.251083 31 C 4.933669 4.903660 5.360352 12.570282 5.468113 32 H 2.097515 2.150112 6.315021 9.560560 1.080776 33 H 3.230456 2.143937 6.154084 12.242291 3.145044 34 H 3.194362 4.962590 1.955000 8.166177 4.319768 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893192 8.935753 3.344482 7.700194 8.190595 37 H 6.857801 9.067938 4.065318 5.629715 8.050602 38 H 8.037337 10.262367 5.831532 3.484041 9.058606 39 H 6.591981 8.627413 4.893827 3.489340 7.429324 40 H 5.102230 7.179839 2.528543 5.643156 6.177510 41 H 4.216870 4.530038 4.953497 10.749831 4.598671 42 H 7.157489 6.272617 8.286141 14.944527 7.173650 43 H 6.738406 6.140214 7.440223 14.700195 7.020505 44 H 3.260411 3.963806 4.084839 10.963422 4.120342 45 H 2.509947 4.179080 2.754977 9.207426 3.738194 46 H 5.625044 6.938761 3.005926 9.654463 6.645538 47 H 6.629964 7.919568 3.470356 10.540742 7.734836 48 H 6.094971 6.952548 4.187800 11.337918 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975872 2.527187 1.506703 2.481805 17 C 7.230666 4.806001 4.827229 3.916559 4.667317 18 C 6.670959 4.391135 4.280517 3.673818 4.351481 19 C 10.335377 8.959417 8.936864 8.923734 9.274874 20 C 7.370404 5.364969 5.292843 4.938517 5.488141 21 C 8.349528 6.398509 6.529753 6.144858 6.774795 22 C 9.219723 7.474801 7.595523 7.342144 7.890754 23 C 9.218266 7.666789 7.632429 7.541540 7.939977 24 C 8.339337 6.828905 6.607416 6.601068 6.881229 25 C 7.372611 5.635444 5.354662 5.241004 5.571230 26 C 3.312733 2.514788 1.525449 2.537097 3.000095 27 C 3.714731 3.580271 2.535294 3.621697 3.665546 28 C 4.381194 4.715811 3.805695 4.765108 4.657542 29 C 4.703034 5.072918 4.347159 5.118547 5.098355 30 C 4.386482 4.384754 3.844005 4.416999 4.641246 31 C 3.696647 3.103813 2.557418 3.121889 3.619738 32 H 3.128811 4.457660 5.221271 6.625653 7.626161 33 H 1.080463 2.866002 3.582472 4.881409 5.917500 34 H 4.338353 2.647767 1.931233 2.503913 3.102232 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154715 5.766968 5.886567 4.952448 5.664188 37 H 8.592868 6.547717 6.816061 6.306848 7.048666 38 H 10.053772 8.333360 8.555001 8.272094 8.869209 39 H 8.586368 7.286699 6.950424 7.077777 7.223710 40 H 6.827659 5.151562 4.641285 4.617605 4.798639 41 H 3.987650 3.823204 2.730369 3.865652 3.818625 42 H 5.533647 6.119654 5.429922 6.168927 6.062169 43 H 5.039564 5.061269 4.689257 5.087833 5.352312 44 H 2.734934 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772191 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767872 10.308137 6.777411 27 C 4.880027 7.248859 6.573118 10.557997 7.394239 28 C 6.129725 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987854 8.559758 12.934512 9.560391 30 C 5.868088 8.212972 7.964355 12.740875 9.099209 31 C 4.528524 6.854991 6.612106 11.494068 7.768918 32 H 6.749541 7.925233 7.022347 8.811694 7.094460 33 H 5.745173 7.656540 7.228627 11.258694 8.076336 34 H 2.469004 4.220074 3.205840 7.110682 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821468 2.743583 2.723887 4.582664 2.157448 38 H 6.860639 5.068827 4.645556 2.670835 3.401869 39 H 6.182475 5.870406 4.631771 2.672966 3.401105 40 H 3.779347 4.020160 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305176 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953605 10.630649 43 H 6.506935 8.764952 8.657314 13.625830 9.867033 44 H 3.398055 5.168778 5.020374 9.876418 6.134004 45 H 2.560499 3.945757 3.543682 8.122157 4.482045 46 H 2.769921 4.798405 4.201918 8.595183 5.103462 47 H 2.685976 4.466577 4.389347 9.435862 5.581480 48 H 3.436686 5.699917 5.408047 10.257097 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040904 9.082721 9.042489 7.942146 6.732831 27 C 8.717586 9.627877 9.390110 8.176969 7.091289 28 C 10.097759 11.009897 10.750474 9.516791 8.453480 29 C 10.848419 11.859592 11.726865 10.548792 9.404973 30 C 10.320817 11.430472 11.459395 10.376065 9.145186 31 C 8.966027 10.097979 10.185436 9.152723 7.891717 32 H 7.855133 8.292063 8.021439 7.269391 6.775204 33 H 9.084488 10.038642 10.092032 9.194082 8.147735 34 H 5.126716 6.014288 5.856836 4.743263 3.560535 35 H 6.797678 8.066560 8.396306 7.543773 6.170806 36 H 2.929195 4.245968 5.260072 5.268880 4.273238 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282448 9.078473 8.709051 7.443273 6.458492 42 H 11.925474 12.926087 12.765314 11.566991 10.444353 43 H 11.040946 12.202745 12.315652 11.279310 10.015971 44 H 7.088924 8.242570 8.555246 7.784610 6.554386 45 H 5.413251 6.510755 6.810513 6.097399 4.912149 46 H 6.457249 7.444828 7.323608 6.168217 4.937907 47 H 6.777356 7.933150 8.086292 7.122027 5.809922 48 H 7.837636 8.941629 8.944126 7.835752 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656158 5.649889 6.484466 7.252513 7.258342 33 H 3.142403 3.628093 4.034508 4.052575 3.612985 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041295 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207988 37 H 8.336821 9.153541 10.518926 11.155236 10.503620 38 H 10.057932 10.648539 12.032141 12.851676 12.376160 39 H 8.168890 8.220463 9.508675 10.633673 10.601915 40 H 5.918578 6.161022 7.501552 8.503021 8.335575 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650763 4.733177 5.439846 5.223311 47 H 4.010575 4.727227 5.639680 5.964332 5.413315 48 H 2.673698 3.195871 3.932203 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436718 4.949137 4.921893 0.000000 35 H 2.822889 7.125384 4.809195 3.502663 0.000000 36 H 7.853015 8.730455 8.587282 5.259494 5.208006 37 H 9.127608 8.313483 9.264120 5.654028 6.806373 38 H 11.028582 9.041807 10.877290 7.036095 8.933873 39 H 9.453517 7.321913 9.464142 5.025960 8.083245 40 H 7.140057 6.421621 7.561811 2.777152 5.630799 41 H 3.363077 5.298594 4.172494 3.177008 4.518752 42 H 3.383904 8.037446 4.816948 6.932151 6.048095 43 H 2.131886 8.047875 4.133099 6.555889 4.557090 44 H 2.787653 5.156051 2.701676 3.637426 2.575941 45 H 4.093570 4.586325 3.795192 2.552131 3.022848 46 H 4.244916 7.387757 6.231209 2.675511 3.059592 47 H 4.434742 8.578293 6.847061 3.910605 2.518631 48 H 3.076740 7.890724 5.746374 3.774050 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317739 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280598 4.949823 4.294459 0.000000 40 H 4.741476 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829791 10.121361 7.384073 5.482555 42 H 11.088493 12.237628 13.923263 11.611224 9.522294 43 H 9.710555 11.139543 13.116382 11.558365 9.249096 44 H 6.064554 7.097514 9.047537 8.299523 6.114864 45 H 4.854249 5.511570 7.327009 6.669329 4.602948 46 H 5.806716 6.889498 8.470135 6.394053 4.056498 47 H 5.354212 6.961454 8.863253 7.540242 5.150392 48 H 6.693291 8.112036 9.929967 8.103282 5.716632 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491737 6.394774 6.057138 4.763915 4.402876 47 H 4.895609 6.878814 5.992311 4.923307 4.823437 48 H 3.557415 5.140407 4.555968 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984038108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2816 406. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000017 -0.000000496 -0.000000511 2 9 0.000000129 0.000000037 -0.000000080 3 9 0.000000642 0.000000843 0.000000361 4 8 0.000000215 0.000000197 0.000000043 5 7 -0.000000406 0.000000244 0.000000323 6 7 -0.000000098 0.000000001 0.000000748 7 7 -0.000000449 0.000000232 0.000000820 8 7 0.000000068 -0.000000245 -0.000000235 9 7 -0.000000424 -0.000000358 -0.000000051 10 6 -0.000000403 0.000000407 0.000000608 11 6 -0.000000066 0.000000396 0.000000467 12 6 -0.000000263 -0.000000118 0.000000088 13 6 0.000000065 0.000000110 0.000000064 14 6 0.000000214 -0.000000044 -0.000000207 15 6 0.000000366 0.000000034 -0.000000394 16 6 -0.000000220 -0.000000144 -0.000000464 17 6 -0.000000066 -0.000000561 -0.000000598 18 6 -0.000000270 -0.000000478 0.000000043 19 6 -0.000000188 -0.000000477 0.000000077 20 6 -0.000000204 -0.000000346 -0.000000408 21 6 -0.000000372 -0.000000574 -0.000000339 22 6 -0.000000509 -0.000000510 -0.000000199 23 6 -0.000000381 -0.000000335 -0.000000225 24 6 -0.000000179 -0.000000181 -0.000000251 25 6 -0.000000061 -0.000000218 -0.000000096 26 6 0.000000272 0.000000261 0.000000105 27 6 0.000000420 0.000000464 0.000000193 28 6 0.000000499 0.000000654 0.000000279 29 6 0.000000518 0.000000609 0.000000186 30 6 0.000000365 0.000000415 0.000000102 31 6 0.000000135 0.000000295 0.000000087 32 1 -0.000000472 0.000000303 0.000000866 33 1 -0.000000168 0.000000274 0.000000580 34 1 0.000000083 0.000000078 0.000000031 35 1 0.000000125 -0.000000120 -0.000000271 36 1 -0.000000286 -0.000000716 -0.000000599 37 1 -0.000000473 -0.000000689 -0.000000345 38 1 -0.000000555 -0.000000680 -0.000000243 39 1 -0.000000022 -0.000000092 -0.000000032 40 1 0.000000066 -0.000000100 -0.000000143 41 1 0.000000388 0.000000526 0.000000243 42 1 0.000000595 0.000000741 0.000000282 43 1 0.000000337 0.000000366 0.000000086 44 1 -0.000000193 -0.000000063 0.000000139 45 1 -0.000000256 -0.000000144 0.000000136 46 1 0.000000488 0.000000118 -0.000000330 47 1 0.000000480 -0.000000066 -0.000000574 48 1 0.000000530 0.000000152 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000365 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 0.000000053 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 80 DE= -4.87D-11 DEPred=-4.01D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00294 0.00333 0.00481 0.00791 Eigenvalues --- 0.01012 0.01093 0.01447 0.01526 0.01656 Eigenvalues --- 0.01827 0.01944 0.02016 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02252 0.02264 0.02277 Eigenvalues --- 0.02294 0.02302 0.02321 0.02333 0.02495 Eigenvalues --- 0.02526 0.02735 0.03088 0.03313 0.03664 Eigenvalues --- 0.04314 0.04756 0.04996 0.05132 0.05447 Eigenvalues --- 0.05572 0.05647 0.06004 0.06589 0.06794 Eigenvalues --- 0.07344 0.08296 0.09058 0.09516 0.12697 Eigenvalues --- 0.15493 0.15732 0.15865 0.15963 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16047 0.16698 0.17316 0.17709 Eigenvalues --- 0.19140 0.19414 0.21256 0.22028 0.22237 Eigenvalues --- 0.22732 0.23083 0.23341 0.23602 0.23752 Eigenvalues --- 0.24053 0.24635 0.24931 0.24994 0.25118 Eigenvalues --- 0.25351 0.25401 0.25851 0.26147 0.26785 Eigenvalues --- 0.27925 0.29045 0.29534 0.30418 0.31142 Eigenvalues --- 0.32822 0.33816 0.34179 0.34586 0.34660 Eigenvalues --- 0.34731 0.34945 0.34993 0.35124 0.35474 Eigenvalues --- 0.35533 0.35566 0.35586 0.35590 0.35658 Eigenvalues --- 0.35841 0.35955 0.36072 0.36248 0.37249 Eigenvalues --- 0.39505 0.39699 0.40450 0.42495 0.42833 Eigenvalues --- 0.43430 0.44286 0.45851 0.46101 0.46728 Eigenvalues --- 0.47128 0.47265 0.47409 0.47798 0.48143 Eigenvalues --- 0.48473 0.48882 0.50242 0.51881 0.52420 Eigenvalues --- 0.53083 0.53964 0.55596 0.59731 0.62226 Eigenvalues --- 0.66257 0.77108 1.30079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.04673165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06262963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00000 0.00000 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00000 0.00000 1.22825 D6 -0.88293 0.00000 0.00000 0.00000 0.00000 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00000 0.00000 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 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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 0.000023 0.000004 NO Predicted change in Energy=-1.196527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973623 7.928319 6.666325 2 9 0 -2.012131 10.806845 2.820623 3 9 0 2.347947 9.408377 -0.072968 4 8 0 1.087470 8.426236 4.446926 5 7 0 1.127583 11.186096 5.097252 6 7 0 2.117619 10.906791 5.974739 7 7 0 2.737385 12.579425 4.591103 8 7 0 -0.487006 7.382599 6.488838 9 7 0 3.761046 4.252714 12.000344 10 6 0 3.055576 11.765491 5.631112 11 6 0 1.519766 12.182394 4.282826 12 6 0 -0.105047 10.428598 5.106127 13 6 0 -0.056466 9.192655 4.168623 14 6 0 -1.346565 8.331801 4.367053 15 6 0 -1.353498 7.107211 3.441435 16 6 0 -1.470712 7.876727 5.798014 17 6 0 -2.190340 7.236047 8.031314 18 6 0 -0.870735 7.019004 7.765153 19 6 0 2.981787 4.723955 11.286723 20 6 0 0.123784 6.437845 8.684453 21 6 0 -0.112206 6.381210 10.061856 22 6 0 0.818542 5.818629 10.917115 23 6 0 2.013398 5.306734 10.403146 24 6 0 2.264177 5.366706 9.030194 25 6 0 1.324689 5.928467 8.182358 26 6 0 0.058024 9.654070 2.719147 27 6 0 1.168264 9.311384 1.951947 28 6 0 1.265871 9.754713 0.644588 29 6 0 0.293969 10.539147 0.050135 30 6 0 -0.818773 10.888927 0.804412 31 6 0 -0.913279 10.444052 2.109434 32 1 0 4.001355 11.812139 6.152074 33 1 0 0.892553 12.581587 3.498831 34 1 0 0.947420 8.008163 5.317035 35 1 0 -2.208145 8.960386 4.131993 36 1 0 -2.740258 7.012032 8.932421 37 1 0 -1.024423 6.795930 10.475536 38 1 0 0.629914 5.780549 11.983621 39 1 0 3.191964 4.971150 8.633523 40 1 0 1.514365 5.970735 7.117103 41 1 0 1.950709 8.702603 2.383683 42 1 0 0.410673 10.865269 -0.976102 43 1 0 -1.614036 11.500558 0.395470 44 1 0 -0.927006 11.085904 4.822153 45 1 0 -0.255375 10.104995 6.135539 46 1 0 -0.463303 6.500787 3.615269 47 1 0 -2.237179 6.493029 3.627211 48 1 0 -1.365104 7.414022 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898959 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233165 4.794043 0.000000 5 N 5.467630 3.896752 5.601853 2.835730 0.000000 6 N 5.938882 5.197429 6.234827 3.090077 1.352097 7 N 7.652120 5.369780 5.653385 4.471240 2.188382 8 N 2.551974 5.244737 7.429538 2.781647 4.360046 9 N 9.344389 12.670971 13.203885 9.034403 10.132107 10 C 7.221273 5.873627 6.212347 4.052945 2.082753 11 C 6.630894 4.062569 5.230105 3.784512 1.345254 12 C 4.112704 3.000595 5.820744 2.422003 1.446810 13 C 4.043125 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993371 5.875562 2.437175 3.847285 15 C 3.701207 3.808740 5.598847 2.951128 5.053196 16 C 1.736480 4.212314 7.169138 2.944774 4.265458 17 C 1.719293 6.319309 9.539102 5.000843 5.934662 18 C 2.540948 6.332370 8.803702 4.101890 5.336256 19 C 8.190417 11.559222 12.303989 8.004883 9.138210 20 C 3.986011 7.618058 9.511225 4.779020 6.035024 21 C 4.702221 8.696633 10.859592 6.094981 7.019351 22 C 6.074580 9.922107 11.662217 6.981066 7.923131 23 C 6.760690 10.195626 11.255416 6.787135 7.968945 24 C 6.291604 9.297349 9.960406 5.634866 7.115137 25 C 4.977273 7.980046 9.017052 4.499841 6.099130 26 C 5.267761 2.371651 3.619395 2.356385 3.024309 27 C 6.425998 3.620209 2.345494 2.648572 3.661850 28 C 7.587512 4.072764 1.343772 4.031681 4.679124 29 C 7.827359 3.614604 2.347897 4.942247 5.156244 30 C 6.911628 2.344343 3.604156 4.792340 4.722827 31 C 5.598140 1.358265 4.058460 3.679462 3.693617 32 H 7.999927 6.947748 6.874808 4.781485 3.124603 33 H 6.828853 3.470859 4.994515 4.266593 2.134850 34 H 4.147473 4.777410 5.742318 0.975443 3.190615 35 H 2.841470 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230827 10.617407 6.063921 6.862326 37 H 4.426259 8.698316 11.378431 6.592581 7.268467 38 H 6.772890 10.779824 12.707247 8.000675 8.768677 39 H 7.115418 9.743087 9.808381 5.821865 7.442609 40 H 4.917049 7.367760 8.013075 3.652612 5.606192 41 H 6.571877 4.508087 2.586707 2.253559 3.769447 42 H 8.859222 4.504276 2.586739 5.984661 6.123930 43 H 7.343908 2.553641 4.504882 5.758809 5.451800 44 H 4.190459 2.293794 6.123857 3.357491 2.075344 45 H 3.522573 3.816733 6.768170 2.733657 2.039458 46 H 4.201011 4.644617 5.473600 2.608429 5.165202 47 H 3.440729 4.394342 6.573733 3.932240 5.958819 48 H 4.593734 3.480184 4.883790 3.354570 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412290 6.403522 0.000000 9 N 9.126090 11.192804 7.630127 0.000000 10 C 1.317273 1.358438 5.700467 9.874544 0.000000 11 C 2.201627 1.317294 5.650810 11.289962 2.085760 12 C 2.433803 3.601489 3.366882 10.030875 3.471661 13 C 3.305596 4.410703 2.974065 10.015601 4.294550 14 C 4.606061 5.896708 2.478265 10.049566 5.724239 15 C 5.736121 6.928360 3.180143 10.371193 6.777476 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021824 8.041717 2.302619 7.750643 7.334607 18 C 5.220223 7.349245 1.381459 6.858761 6.519140 19 C 8.197037 10.324702 6.490040 1.156965 9.031866 20 C 5.593693 7.829778 2.467053 5.385128 6.804565 21 C 6.492882 8.744551 3.729572 4.826004 7.658773 22 C 7.211385 9.455620 4.874433 3.504826 8.265066 23 C 7.140189 9.337882 5.087539 2.591577 8.097777 24 C 6.328493 8.482498 4.253390 3.507619 7.288657 25 C 5.503274 7.689477 2.874847 4.829183 6.601187 26 C 4.050941 4.386445 4.434772 11.359033 4.682195 27 C 4.430514 4.484124 5.200337 11.544823 4.808413 28 C 5.519355 5.071423 6.546355 12.862780 5.666718 29 C 6.209815 5.545575 7.213225 13.940853 6.346471 30 C 5.946008 5.462882 6.687085 13.797209 6.251078 31 C 4.933665 4.903656 5.360353 12.570286 5.468110 32 H 2.097514 2.150111 6.315032 9.560593 1.080776 33 H 3.230456 2.143937 6.154088 12.242308 3.145044 34 H 3.194368 4.962599 1.955002 8.166181 4.319778 35 H 5.088855 6.145445 3.317597 10.940949 6.150019 36 H 6.893184 8.935742 3.344482 7.700191 8.190586 37 H 6.857753 9.067887 4.065311 5.629716 8.050551 38 H 8.037306 10.262333 5.831528 3.484041 9.058573 39 H 6.592055 8.627494 4.893831 3.489340 7.429410 40 H 5.102310 7.179920 2.528550 5.643156 6.177597 41 H 4.216870 4.530045 4.953500 10.749837 4.598674 42 H 7.157484 6.272614 8.286142 14.944532 7.173645 43 H 6.738401 6.140208 7.440223 14.700199 7.020499 44 H 3.260410 3.963805 4.084839 10.963428 4.120341 45 H 2.509947 4.179079 2.754980 9.207431 3.738193 46 H 5.625045 6.938767 3.005920 9.654452 6.645542 47 H 6.629966 7.919570 3.470353 10.540734 7.734838 48 H 6.094969 6.952549 4.187796 11.337910 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561282 1.535069 0.000000 16 C 5.456879 2.975869 2.527187 1.506703 2.481806 17 C 7.230657 4.805991 4.827226 3.916560 4.667322 18 C 6.670959 4.391131 4.280516 3.673817 4.351480 19 C 10.335395 8.959423 8.936867 8.923733 9.274866 20 C 7.370409 5.364969 5.292843 4.938516 5.488138 21 C 8.349506 6.398488 6.529741 6.144853 6.774795 22 C 9.219708 7.474785 7.595514 7.342140 7.890753 23 C 9.218281 7.666794 7.632431 7.541539 7.939971 24 C 8.339380 6.828929 6.607430 6.601070 6.881217 25 C 7.372652 5.635470 5.354678 5.241007 5.571218 26 C 3.312734 2.514788 1.525448 2.537097 3.000097 27 C 3.714734 3.580271 2.535294 3.621697 3.665547 28 C 4.381196 4.715811 3.805695 4.765108 4.657544 29 C 4.703032 5.072917 4.347159 5.118546 5.098357 30 C 4.386478 4.384753 3.844005 4.416998 4.641249 31 C 3.696644 3.103812 2.557417 3.121888 3.619741 32 H 3.128811 4.457660 5.221273 6.625656 7.626163 33 H 1.080463 2.866002 3.582474 4.881408 5.917502 34 H 4.338361 2.647769 1.931233 2.503912 3.102227 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154703 5.766956 5.886563 4.952449 5.664194 37 H 8.592819 6.547678 6.816038 6.306840 7.048670 38 H 10.053741 8.333334 8.554985 8.272089 8.869211 39 H 8.586434 7.286738 6.950448 7.077781 7.223694 40 H 6.827728 5.151608 4.641316 4.617611 4.798620 41 H 3.987656 3.823205 2.730369 3.865652 3.818625 42 H 5.533645 6.119653 5.429922 6.168926 6.062172 43 H 5.039559 5.061268 4.689256 5.087832 5.352315 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177312 2.731750 4.177413 46 H 6.054655 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753399 2.486607 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308141 6.777411 27 C 4.880027 7.248858 6.573119 10.558002 7.394241 28 C 6.129725 8.535385 7.921594 11.895711 8.771854 29 C 6.575766 8.987852 8.559758 12.934517 9.560392 30 C 5.868086 8.212968 7.964353 12.740878 9.099209 31 C 4.528522 6.854987 6.612104 11.494071 7.768917 32 H 6.749545 7.925229 7.022353 8.811725 7.094473 33 H 5.745170 7.656528 7.228625 11.258709 8.076339 34 H 2.469004 4.220073 3.205840 7.110685 3.805756 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596956 2.931538 37 H 4.821463 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779350 4.020153 2.684686 4.592768 2.146740 41 H 4.903657 7.155055 6.305178 9.805961 6.940208 42 H 7.639348 10.053361 9.635627 13.953610 10.630650 43 H 6.506933 8.764947 8.657312 13.625833 9.867032 44 H 3.398049 5.168765 5.020368 9.876422 6.134002 45 H 2.560497 3.945746 3.543678 8.122162 4.482044 46 H 2.769921 4.798409 4.201915 8.595172 5.103456 47 H 2.685978 4.466587 4.389349 9.435854 5.581478 48 H 3.436686 5.699921 5.408046 10.257089 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040893 9.082713 9.042492 7.942160 6.732846 27 C 8.717576 9.627870 9.390114 8.176985 7.091305 28 C 10.097750 11.009890 10.750478 9.516807 8.453496 29 C 10.848409 11.859584 11.726868 10.548807 9.404988 30 C 10.320805 11.430463 11.459397 10.376078 9.145200 31 C 8.966014 10.097969 10.185438 9.152736 7.891730 32 H 7.855111 8.292050 8.021464 7.269455 6.775263 33 H 9.084465 10.038626 10.092044 9.194120 8.147770 34 H 5.126705 6.014280 5.856838 4.743278 3.560553 35 H 6.797675 8.066557 8.396307 7.543777 6.170810 36 H 2.929201 4.245971 5.260069 5.268873 4.273230 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282440 9.078467 8.709056 7.443291 6.458510 42 H 11.925464 12.926080 12.765318 11.567006 10.444368 43 H 11.040934 12.202736 12.315654 11.279323 10.015983 44 H 7.088902 8.242554 8.555249 7.784631 6.554408 45 H 5.413228 6.510738 6.810516 6.097422 4.912174 46 H 6.457248 7.444825 7.323599 6.168200 4.937891 47 H 6.777364 7.933154 8.086285 7.122010 5.809904 48 H 7.837635 8.941627 8.944118 7.835741 6.553165 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484464 7.252508 7.258337 33 H 3.142404 3.628098 4.034512 4.052575 3.612981 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089306 36 H 7.308592 8.324096 9.605184 10.027067 9.207983 37 H 8.336799 9.153521 10.518906 11.155215 10.503597 38 H 10.057917 10.648525 12.032128 12.851662 12.376144 39 H 8.168914 8.220489 9.508701 10.633697 10.601938 40 H 5.918606 6.161052 7.501580 8.503047 8.335600 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319338 3.650767 4.733183 5.439852 5.223317 47 H 4.010575 4.727227 5.639680 5.964332 5.413316 48 H 2.673698 3.195869 3.932202 4.244271 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949146 4.921899 0.000000 35 H 2.822886 7.125386 4.809191 3.502663 0.000000 36 H 7.853010 8.730447 8.587267 5.259493 5.208007 37 H 9.127585 8.313431 9.264072 5.654008 6.806365 38 H 11.028566 9.041772 10.877259 7.036081 8.933869 39 H 9.453540 7.322010 9.464201 5.025984 8.083251 40 H 7.140082 6.421714 7.561872 2.777190 5.630806 41 H 3.363077 5.298597 4.172501 3.177009 4.518750 42 H 3.383904 8.037441 4.816947 6.932152 6.048092 43 H 2.131886 8.047869 4.133094 6.555889 4.557087 44 H 2.787653 5.156050 2.701674 3.637427 2.575940 45 H 4.093570 4.586324 3.795191 2.552131 3.022852 46 H 4.244920 7.387761 6.231214 2.675505 3.059592 47 H 4.434742 8.578297 6.847061 3.910602 2.518630 48 H 3.076743 7.890723 5.746375 3.774043 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317756 0.000000 38 H 4.710035 2.458079 0.000000 39 H 6.280588 4.949823 4.294459 0.000000 40 H 4.741465 4.290158 4.949890 2.472456 0.000000 41 H 8.230988 8.829773 10.121349 7.384101 5.482588 42 H 11.088491 12.237607 13.923249 11.611249 9.522320 43 H 9.710550 11.139519 13.116366 11.558387 9.249118 44 H 6.064538 7.097472 9.047509 8.299558 6.114904 45 H 4.854237 5.511526 7.326981 6.669366 4.602995 46 H 5.806721 6.889501 8.470135 6.394032 4.056473 47 H 5.354223 6.961471 8.863263 7.540217 5.150361 48 H 6.693297 8.112038 9.929966 8.103267 5.716616 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491740 6.394780 6.057144 4.763915 4.402875 47 H 4.895609 6.878815 5.992312 4.923306 4.823438 48 H 3.557410 5.140409 4.555973 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982249713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 -0.000000445 -0.000000422 2 9 0.000000068 0.000000082 -0.000000112 3 9 0.000000750 0.000000794 0.000000284 4 8 0.000000385 0.000000163 0.000000067 5 7 -0.000000335 0.000000371 0.000000484 6 7 -0.000000290 0.000000134 0.000000483 7 7 -0.000000069 0.000000376 0.000000766 8 7 -0.000000183 -0.000000044 -0.000000477 9 7 -0.000000464 -0.000000336 -0.000000086 10 6 -0.000000365 0.000000331 0.000000739 11 6 -0.000000527 -0.000000116 0.000000620 12 6 0.000000002 0.000000046 0.000000057 13 6 -0.000000229 0.000000090 0.000000153 14 6 0.000000210 0.000000089 -0.000000272 15 6 0.000000242 0.000000029 -0.000000369 16 6 0.000000360 -0.000000487 -0.000000081 17 6 -0.000000312 -0.000000550 -0.000000548 18 6 -0.000000064 -0.000000377 -0.000000416 19 6 -0.000000316 -0.000000381 -0.000000057 20 6 -0.000000228 -0.000000376 -0.000000230 21 6 -0.000000405 -0.000000647 -0.000000184 22 6 -0.000000621 -0.000000502 -0.000000259 23 6 -0.000000217 -0.000000441 -0.000000079 24 6 -0.000000118 -0.000000164 -0.000000183 25 6 0.000000081 -0.000000178 -0.000000276 26 6 0.000000310 0.000000256 0.000000088 27 6 0.000000428 0.000000430 0.000000222 28 6 0.000000301 0.000000741 0.000000389 29 6 0.000000521 0.000000585 0.000000169 30 6 0.000000382 0.000000393 0.000000183 31 6 0.000000261 0.000000285 -0.000000073 32 1 -0.000000427 0.000000318 0.000000859 33 1 -0.000000150 0.000000382 0.000000537 34 1 0.000000090 0.000000089 -0.000000008 35 1 0.000000103 -0.000000146 -0.000000227 36 1 -0.000000331 -0.000000709 -0.000000592 37 1 -0.000000444 -0.000000802 -0.000000342 38 1 -0.000000609 -0.000000737 -0.000000241 39 1 0.000000036 -0.000000022 -0.000000057 40 1 0.000000114 -0.000000052 -0.000000071 41 1 0.000000386 0.000000527 0.000000255 42 1 0.000000590 0.000000740 0.000000302 43 1 0.000000335 0.000000372 0.000000100 44 1 -0.000000197 -0.000000113 0.000000184 45 1 -0.000000297 -0.000000164 0.000000036 46 1 0.000000513 0.000000117 -0.000000321 47 1 0.000000521 -0.000000063 -0.000000592 48 1 0.000000528 0.000000111 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000373 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 0.000000085 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 81 DE= 5.41D-11 DEPred=-1.20D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00168 0.00264 0.00325 0.00359 0.00791 Eigenvalues --- 0.01007 0.01094 0.01427 0.01587 0.01671 Eigenvalues --- 0.01828 0.01944 0.02009 0.02124 0.02141 Eigenvalues --- 0.02178 0.02190 0.02221 0.02228 0.02231 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02326 0.02334 0.02499 Eigenvalues --- 0.02533 0.02732 0.03087 0.03314 0.03661 Eigenvalues --- 0.04375 0.04759 0.05128 0.05143 0.05467 Eigenvalues --- 0.05594 0.05662 0.05997 0.06626 0.06895 Eigenvalues --- 0.07385 0.08297 0.09061 0.09554 0.12738 Eigenvalues --- 0.15580 0.15764 0.15864 0.15986 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16024 0.16048 0.16692 0.17525 0.17688 Eigenvalues --- 0.19241 0.19492 0.21255 0.22032 0.22318 Eigenvalues --- 0.22915 0.23087 0.23372 0.23609 0.23837 Eigenvalues --- 0.24101 0.24635 0.24955 0.24996 0.25121 Eigenvalues --- 0.25364 0.25501 0.25855 0.26436 0.27096 Eigenvalues --- 0.28101 0.29122 0.29531 0.30462 0.31152 Eigenvalues --- 0.32853 0.33989 0.34234 0.34588 0.34730 Eigenvalues --- 0.34788 0.34973 0.35073 0.35150 0.35479 Eigenvalues --- 0.35533 0.35567 0.35591 0.35605 0.35666 Eigenvalues --- 0.35857 0.35976 0.36080 0.36296 0.37369 Eigenvalues --- 0.39525 0.39757 0.40667 0.42563 0.42836 Eigenvalues --- 0.43433 0.44331 0.46100 0.46322 0.46728 Eigenvalues --- 0.47180 0.47285 0.47441 0.47902 0.48169 Eigenvalues --- 0.48505 0.48980 0.50373 0.51903 0.52435 Eigenvalues --- 0.53093 0.53956 0.55628 0.59759 0.62217 Eigenvalues --- 0.66590 0.77112 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.70822846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30595 0.69405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 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 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.312139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973627 7.928313 6.666324 2 9 0 -2.012129 10.806851 2.820624 3 9 0 2.347942 9.408369 -0.072970 4 8 0 1.087467 8.426233 4.446924 5 7 0 1.127589 11.186092 5.097253 6 7 0 2.117624 10.906784 5.974739 7 7 0 2.737398 12.579411 4.591098 8 7 0 -0.487008 7.382603 6.488840 9 7 0 3.761052 4.252728 12.000346 10 6 0 3.055585 11.765477 5.631109 11 6 0 1.519777 12.182386 4.282824 12 6 0 -0.105044 10.428599 5.106127 13 6 0 -0.056468 9.192655 4.168624 14 6 0 -1.346569 8.331805 4.367055 15 6 0 -1.353507 7.107216 3.441435 16 6 0 -1.470715 7.876729 5.798016 17 6 0 -2.190344 7.236040 8.031313 18 6 0 -0.870738 7.019003 7.765153 19 6 0 2.981791 4.723967 11.286724 20 6 0 0.123783 6.437847 8.684454 21 6 0 -0.112218 6.381186 10.061853 22 6 0 0.818530 5.818608 10.917112 23 6 0 2.013401 5.306742 10.403148 24 6 0 2.264191 5.366739 9.030198 25 6 0 1.324701 5.928497 8.182362 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168261 9.311380 1.951947 28 6 0 1.265868 9.754708 0.644587 29 6 0 0.293968 10.539145 0.050134 30 6 0 -0.818773 10.888929 0.804412 31 6 0 -0.913279 10.444054 2.109434 32 1 0 4.001366 11.812121 6.152070 33 1 0 0.892565 12.581582 3.498829 34 1 0 0.947418 8.008162 5.317035 35 1 0 -2.208147 8.960392 4.131998 36 1 0 -2.740263 7.012022 8.932418 37 1 0 -1.024447 6.795883 10.475532 38 1 0 0.629893 5.780508 11.983616 39 1 0 3.191989 4.971206 8.633530 40 1 0 1.514387 5.970783 7.117110 41 1 0 1.950704 8.702597 2.383682 42 1 0 0.410672 10.865266 -0.976103 43 1 0 -1.614034 11.500562 0.395471 44 1 0 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6.319314 9.539101 5.000844 5.934669 18 C 2.540948 6.332373 8.803701 4.101890 5.336257 19 C 8.190418 11.559221 12.303985 8.004880 9.138200 20 C 3.986012 7.618059 9.511223 4.779019 6.035021 21 C 4.702221 8.696642 10.859598 6.094989 7.019366 22 C 6.074580 9.922114 11.662221 6.981072 7.923142 23 C 6.760691 10.195625 11.255412 6.787133 7.968936 24 C 6.291606 9.297341 9.960394 5.634854 7.115111 25 C 4.977275 7.980038 9.017041 4.499829 6.099103 26 C 5.267764 2.371651 3.619395 2.356385 3.024310 27 C 6.425999 3.620209 2.345494 2.648571 3.661851 28 C 7.587513 4.072764 1.343772 4.031680 4.679126 29 C 7.827361 3.614604 2.347897 4.942246 5.156246 30 C 6.911632 2.344343 3.604156 4.792339 4.722829 31 C 5.598145 1.358265 4.058460 3.679462 3.693619 32 H 7.999934 6.947749 6.874806 4.781482 3.124603 33 H 6.828863 3.470861 4.994512 4.266590 2.134850 34 H 4.147475 4.777410 5.742317 0.975443 3.190612 35 H 2.841471 2.273221 6.216139 3.353443 4.124632 36 H 2.455449 7.230833 10.617407 6.063923 6.862334 37 H 4.426259 8.698333 11.378444 6.592596 7.268499 38 H 6.772889 10.779835 12.707255 8.000685 8.768697 39 H 7.115420 9.743074 9.808362 5.821846 7.442568 40 H 4.917052 7.367745 8.013056 3.652587 5.606147 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859224 4.504276 2.586739 5.984660 6.123932 43 H 7.343913 2.553641 4.504882 5.758809 5.451801 44 H 4.190470 2.293796 6.123858 3.357491 2.075344 45 H 3.522582 3.816733 6.768170 2.733658 2.039459 46 H 4.201006 4.644615 5.473595 2.608429 5.165201 47 H 3.440720 4.394343 6.573732 3.932240 5.958819 48 H 4.593728 3.480181 4.883791 3.354574 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403517 0.000000 9 N 9.126075 11.192786 7.630127 0.000000 10 C 1.317273 1.358438 5.700461 9.874526 0.000000 11 C 2.201627 1.317294 5.650806 11.289949 2.085760 12 C 2.433804 3.601489 3.366880 10.030869 3.471661 13 C 3.305596 4.410701 2.974064 10.015599 4.294549 14 C 4.606061 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928358 3.180146 10.371199 6.777474 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021830 8.041724 2.302619 7.750644 7.334613 18 C 5.220222 7.349245 1.381459 6.858761 6.519139 19 C 8.197023 10.324686 6.490040 1.156965 9.031849 20 C 5.593688 7.829774 2.467054 5.385128 6.804559 21 C 6.492898 8.744568 3.729575 4.826004 7.658790 22 C 7.211396 9.455631 4.874435 3.504826 8.265077 23 C 7.140177 9.337869 5.087539 2.591577 8.097763 24 C 6.328460 8.482463 4.253388 3.507619 7.288619 25 C 5.503241 7.689444 2.874845 4.829183 6.601151 26 C 4.050942 4.386443 4.434772 11.359030 4.682195 27 C 4.430515 4.484121 5.200336 11.544820 4.808411 28 C 5.519356 5.071420 6.546354 12.862776 5.666717 29 C 6.209817 5.545574 7.213225 13.940849 6.346471 30 C 5.946010 5.462882 6.687085 13.797206 6.251079 31 C 4.933667 4.903657 5.360353 12.570283 5.468111 32 H 2.097514 2.150111 6.315026 9.560571 1.080776 33 H 3.230456 2.143937 6.154085 12.242296 3.145044 34 H 3.194364 4.962593 1.955001 8.166178 4.319772 35 H 5.088854 6.145445 3.317596 10.940948 6.150018 36 H 6.893192 8.935751 3.344482 7.700193 8.190594 37 H 6.857787 9.067923 4.065316 5.629715 8.050588 38 H 8.037328 10.262357 5.831530 3.484041 9.058597 39 H 6.592004 8.627438 4.893828 3.489340 7.429351 40 H 5.102255 7.179865 2.528546 5.643156 6.177538 41 H 4.216870 4.530040 4.953498 10.749833 4.598671 42 H 7.157487 6.272613 8.286141 14.944528 7.173646 43 H 6.738403 6.140209 7.440223 14.700196 7.020501 44 H 3.260411 3.963806 4.084837 10.963422 4.120342 45 H 2.509947 4.179080 2.754977 9.207425 3.738194 46 H 5.625044 6.938762 3.005925 9.654461 6.645539 47 H 6.629965 7.919568 3.470355 10.540740 7.734836 48 H 6.094971 6.952547 4.187799 11.337916 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481805 17 C 7.230664 4.805998 4.827228 3.916559 4.667319 18 C 6.670960 4.391133 4.280517 3.673818 4.351481 19 C 10.335382 8.959417 8.936865 8.923733 9.274872 20 C 7.370406 5.364968 5.292843 4.938516 5.488140 21 C 8.349521 6.398501 6.529749 6.144856 6.774795 22 C 9.219718 7.474795 7.595520 7.342143 7.890754 23 C 9.218271 7.666789 7.632429 7.541539 7.939976 24 C 8.339350 6.828912 6.607420 6.601068 6.881226 25 C 7.372624 5.635451 5.354666 5.241005 5.571226 26 C 3.312733 2.514789 1.525449 2.537097 3.000096 27 C 3.714731 3.580271 2.535294 3.621697 3.665546 28 C 4.381194 4.715811 3.805695 4.765108 4.657543 29 C 4.703032 5.072918 4.347159 5.118547 5.098356 30 C 4.386479 4.384754 3.844005 4.416999 4.641248 31 C 3.696644 3.103812 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338356 2.647768 1.931233 2.503913 3.102230 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154712 5.766964 5.886565 4.952448 5.664189 37 H 8.592853 6.547704 6.816054 6.306846 7.048668 38 H 10.053762 8.333351 8.554995 8.272093 8.869210 39 H 8.586388 7.286710 6.950431 7.077778 7.223706 40 H 6.827681 5.151576 4.641295 4.617607 4.798633 41 H 3.987652 3.823204 2.730369 3.865652 3.818625 42 H 5.533645 6.119654 5.429922 6.168927 6.062170 43 H 5.039560 5.061269 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177412 46 H 6.054652 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973413 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767872 10.308138 6.777411 27 C 4.880027 7.248859 6.573118 10.557999 7.394240 28 C 6.129725 8.535386 7.921593 11.895707 8.771852 29 C 6.575767 8.987854 8.559758 12.934514 9.560392 30 C 5.868088 8.212971 7.964355 12.740876 9.099209 31 C 4.528524 6.854990 6.612106 11.494069 7.768917 32 H 6.749543 7.925234 7.022351 8.811705 7.094466 33 H 5.745171 7.656536 7.228627 11.258699 8.076337 34 H 2.469005 4.220074 3.205840 7.110683 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821466 2.743585 2.723887 4.582665 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182476 5.870404 4.631771 2.672967 3.401105 40 H 3.779348 4.020158 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805957 6.940206 42 H 7.639349 10.053362 9.635627 13.953607 10.630649 43 H 6.506935 8.764951 8.657314 13.625830 9.867033 44 H 3.398052 5.168773 5.020371 9.876417 6.134002 45 H 2.560498 3.945754 3.543680 8.122156 4.482043 46 H 2.769921 4.798406 4.201917 8.595180 5.103461 47 H 2.685977 4.466580 4.389348 9.435860 5.581479 48 H 3.436686 5.699918 5.408047 10.257095 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040900 9.082718 9.042490 7.942150 6.732836 27 C 8.717583 9.627875 9.390111 8.176974 7.091294 28 C 10.097756 11.009895 10.750476 9.516796 8.453485 29 C 10.848416 11.859589 11.726866 10.548797 9.404978 30 C 10.320813 11.430469 11.459396 10.376069 9.145190 31 C 8.966022 10.097975 10.185436 9.152727 7.891721 32 H 7.855128 8.292061 8.021448 7.269412 6.775224 33 H 9.084480 10.038637 10.092036 9.194094 8.147746 34 H 5.126713 6.014285 5.856837 4.743268 3.560541 35 H 6.797677 8.066559 8.396306 7.543774 6.170807 36 H 2.929197 4.245970 5.260071 5.268878 4.273236 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282446 9.078472 8.709052 7.443279 6.458498 42 H 11.925471 12.926085 12.765315 11.566996 10.444358 43 H 11.040942 12.202742 12.315652 11.279314 10.015974 44 H 7.088915 8.242563 8.555245 7.784615 6.554391 45 H 5.413243 6.510748 6.810512 6.097404 4.912155 46 H 6.457249 7.444828 7.323606 6.168212 4.937902 47 H 6.777359 7.933152 8.086290 7.122022 5.809917 48 H 7.837636 8.941629 8.944124 7.835749 6.553172 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484464 7.252509 7.258338 33 H 3.142403 3.628094 4.034509 4.052574 3.612982 34 H 3.201415 3.615379 4.998360 5.879891 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308594 8.324097 9.605184 10.027069 9.207986 37 H 8.336814 9.153535 10.518920 11.155229 10.503613 38 H 10.057927 10.648535 12.032137 12.851672 12.376155 39 H 8.168897 8.220471 9.508683 10.633680 10.601922 40 H 5.918587 6.161031 7.501561 8.503029 8.335583 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319335 3.650764 4.733179 5.439848 5.223314 47 H 4.010576 4.727227 5.639680 5.964332 5.413316 48 H 2.673698 3.195870 3.932202 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949140 4.921895 0.000000 35 H 2.822888 7.125384 4.809193 3.502663 0.000000 36 H 7.853013 8.730455 8.587277 5.259494 5.208006 37 H 9.127601 8.313469 9.264104 5.654022 6.806370 38 H 11.028577 9.041798 10.877280 7.036091 8.933871 39 H 9.453524 7.321944 9.464160 5.025967 8.083247 40 H 7.140065 6.421651 7.561830 2.777164 5.630801 41 H 3.363077 5.298594 4.172497 3.177008 4.518751 42 H 3.383904 8.037441 4.816946 6.932151 6.048094 43 H 2.131886 8.047870 4.133095 6.555889 4.557090 44 H 2.787653 5.156051 2.701676 3.637426 2.575940 45 H 4.093570 4.586325 3.795192 2.552130 3.022850 46 H 4.244917 7.387758 6.231210 2.675509 3.059592 47 H 4.434743 8.578295 6.847061 3.910604 2.518631 48 H 3.076742 7.890723 5.746374 3.774048 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317745 0.000000 38 H 4.710031 2.458078 0.000000 39 H 6.280595 4.949823 4.294459 0.000000 40 H 4.741473 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829786 10.121358 7.384082 5.482565 42 H 11.088492 12.237621 13.923259 11.611232 9.522303 43 H 9.710554 11.139535 13.116377 11.558372 9.249103 44 H 6.064547 7.097499 9.047526 8.299533 6.114875 45 H 4.854245 5.511555 7.326998 6.669338 4.602961 46 H 5.806717 6.889499 8.470136 6.394047 4.056491 47 H 5.354215 6.961459 8.863256 7.540235 5.150383 48 H 6.693293 8.112037 9.929967 8.103278 5.716627 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491737 6.394776 6.057140 4.763915 4.402876 47 H 4.895609 6.878815 5.992312 4.923307 4.823437 48 H 3.557413 5.140408 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983421410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 -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 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000179 -0.000000458 -0.000000482 2 9 0.000000095 0.000000048 -0.000000075 3 9 0.000000676 0.000000835 0.000000338 4 8 0.000000220 0.000000185 0.000000094 5 7 -0.000000254 0.000000219 0.000000432 6 7 -0.000000319 0.000000143 0.000000444 7 7 -0.000000230 0.000000414 0.000000769 8 7 -0.000000083 -0.000000183 -0.000000310 9 7 -0.000000349 -0.000000410 0.000000020 10 6 -0.000000375 0.000000256 0.000000792 11 6 -0.000000392 0.000000082 0.000000597 12 6 -0.000000081 0.000000007 0.000000115 13 6 -0.000000009 0.000000118 0.000000061 14 6 0.000000184 -0.000000018 -0.000000258 15 6 0.000000361 0.000000041 -0.000000379 16 6 0.000000135 -0.000000328 -0.000000227 17 6 -0.000000219 -0.000000544 -0.000000497 18 6 -0.000000103 -0.000000382 -0.000000375 19 6 -0.000000627 -0.000000205 -0.000000326 20 6 -0.000000199 -0.000000381 -0.000000269 21 6 -0.000000359 -0.000000573 -0.000000250 22 6 -0.000000309 -0.000000580 -0.000000288 23 6 -0.000000195 -0.000000452 -0.000000055 24 6 -0.000000183 -0.000000234 0.000000025 25 6 -0.000000007 -0.000000243 -0.000000178 26 6 0.000000270 0.000000266 0.000000085 27 6 0.000000388 0.000000472 0.000000222 28 6 0.000000444 0.000000671 0.000000318 29 6 0.000000510 0.000000606 0.000000190 30 6 0.000000359 0.000000399 0.000000141 31 6 0.000000244 0.000000255 0.000000034 32 1 -0.000000432 0.000000330 0.000000863 33 1 -0.000000166 0.000000323 0.000000535 34 1 0.000000083 0.000000086 0.000000003 35 1 0.000000115 -0.000000131 -0.000000270 36 1 -0.000000313 -0.000000716 -0.000000577 37 1 -0.000000453 -0.000000696 -0.000000357 38 1 -0.000000570 -0.000000665 -0.000000288 39 1 -0.000000071 -0.000000072 -0.000000044 40 1 0.000000050 -0.000000099 -0.000000115 41 1 0.000000385 0.000000535 0.000000239 42 1 0.000000596 0.000000742 0.000000283 43 1 0.000000339 0.000000365 0.000000084 44 1 -0.000000194 -0.000000080 0.000000141 45 1 -0.000000271 -0.000000148 0.000000074 46 1 0.000000477 0.000000125 -0.000000331 47 1 0.000000483 -0.000000069 -0.000000579 48 1 0.000000529 0.000000142 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000360 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 0.000000058 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 82 DE= -1.91D-11 DEPred=-3.31D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00199 0.00295 0.00334 0.00532 0.00790 Eigenvalues --- 0.01015 0.01094 0.01453 0.01526 0.01655 Eigenvalues --- 0.01827 0.01944 0.02017 0.02124 0.02138 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02252 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02321 0.02335 0.02495 Eigenvalues --- 0.02528 0.02740 0.03089 0.03314 0.03665 Eigenvalues --- 0.04298 0.04758 0.04994 0.05133 0.05445 Eigenvalues --- 0.05570 0.05646 0.06008 0.06589 0.06780 Eigenvalues --- 0.07344 0.08297 0.09041 0.09511 0.12687 Eigenvalues --- 0.15481 0.15717 0.15860 0.15952 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16046 0.16685 0.17286 0.17715 Eigenvalues --- 0.19120 0.19400 0.21273 0.22028 0.22209 Eigenvalues --- 0.22694 0.23085 0.23346 0.23601 0.23774 Eigenvalues --- 0.24051 0.24636 0.24929 0.24994 0.25120 Eigenvalues --- 0.25355 0.25388 0.25851 0.26144 0.26732 Eigenvalues --- 0.27931 0.29044 0.29535 0.30420 0.31153 Eigenvalues --- 0.32828 0.33771 0.34177 0.34584 0.34647 Eigenvalues --- 0.34731 0.34944 0.34995 0.35127 0.35474 Eigenvalues --- 0.35533 0.35565 0.35585 0.35590 0.35659 Eigenvalues --- 0.35836 0.35955 0.36068 0.36237 0.37193 Eigenvalues --- 0.39509 0.39692 0.40524 0.42514 0.42834 Eigenvalues --- 0.43429 0.44269 0.45760 0.46102 0.46729 Eigenvalues --- 0.47134 0.47259 0.47415 0.47767 0.48144 Eigenvalues --- 0.48458 0.48863 0.50204 0.51876 0.52413 Eigenvalues --- 0.53083 0.53954 0.55584 0.59694 0.62261 Eigenvalues --- 0.66213 0.77068 1.30075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.92709005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99295438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 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D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000026 0.000004 NO Predicted change in Energy=-1.665937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973619 7.928326 6.666326 2 9 0 -2.012132 10.806841 2.820620 3 9 0 2.347951 9.408382 -0.072966 4 8 0 1.087471 8.426238 4.446927 5 7 0 1.127578 11.186099 5.097253 6 7 0 2.117613 10.906796 5.974741 7 7 0 2.737378 12.579432 4.591107 8 7 0 -0.487005 7.382596 6.488836 9 7 0 3.761043 4.252705 12.000342 10 6 0 3.055569 11.765498 5.631116 11 6 0 1.519760 12.182399 4.282829 12 6 0 -0.105050 10.428599 5.106126 13 6 0 -0.056466 9.192655 4.168623 14 6 0 -1.346564 8.331798 4.367052 15 6 0 -1.353492 7.107208 3.441435 16 6 0 -1.470711 7.876726 5.798013 17 6 0 -2.190337 7.236054 8.031316 18 6 0 -0.870733 7.019006 7.765153 19 6 0 2.981785 4.723948 11.286721 20 6 0 0.123786 6.437845 8.684453 21 6 0 -0.112197 6.381225 10.061857 22 6 0 0.818549 5.818641 10.917115 23 6 0 2.013397 5.306729 10.403145 24 6 0 2.264168 5.366686 9.030190 25 6 0 1.324682 5.928450 8.182354 26 6 0 0.058025 9.654070 2.719147 27 6 0 1.168267 9.311387 1.951948 28 6 0 1.265874 9.754716 0.644589 29 6 0 0.293971 10.539147 0.050135 30 6 0 -0.818774 10.888925 0.804410 31 6 0 -0.913280 10.444049 2.109433 32 1 0 4.001348 11.812148 6.152080 33 1 0 0.892547 12.581590 3.498833 34 1 0 0.947421 8.008163 5.317035 35 1 0 -2.208144 8.960381 4.131990 36 1 0 -2.740254 7.012042 8.932424 37 1 0 -1.024408 6.795958 10.475538 38 1 0 0.629928 5.780573 11.983623 39 1 0 3.191949 4.971117 8.633518 40 1 0 1.514351 5.970706 7.117099 41 1 0 1.950712 8.702607 2.383685 42 1 0 0.410674 10.865269 -0.976102 43 1 0 -1.614037 11.500554 0.395468 44 1 0 -0.927010 11.085903 4.822151 45 1 0 -0.255380 10.104996 6.135538 46 1 0 -0.463297 6.500786 3.615271 47 1 0 -2.237173 6.493024 3.627210 48 1 0 -1.365098 7.414018 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898955 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654687 4.233165 4.794043 0.000000 5 N 5.467623 3.896752 5.601853 2.835730 0.000000 6 N 5.938874 5.197429 6.234827 3.090077 1.352096 7 N 7.652112 5.369781 5.653388 4.471241 2.188382 8 N 2.551974 5.244738 7.429538 2.781647 4.360048 9 N 9.344388 12.670972 13.203886 9.034404 10.132113 10 C 7.221264 5.873628 6.212348 4.052945 2.082753 11 C 6.630887 4.062570 5.230107 3.784513 1.345254 12 C 4.112697 3.000594 5.820744 2.422003 1.446810 13 C 4.043122 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993371 5.875563 2.437175 3.847285 15 C 3.701212 3.808740 5.598848 2.951128 5.053196 16 C 1.736480 4.212313 7.169139 2.944774 4.265456 17 C 1.719293 6.319306 9.539102 5.000841 5.934656 18 C 2.540947 6.332369 8.803701 4.101889 5.336254 19 C 8.190416 11.559224 12.303989 8.004883 9.138215 20 C 3.986011 7.618058 9.511224 4.779019 6.035024 21 C 4.702221 8.696628 10.859588 6.094975 7.019341 22 C 6.074580 9.922103 11.662213 6.981062 7.923124 23 C 6.760689 10.195627 11.255416 6.787136 7.968949 24 C 6.291603 9.297354 9.960411 5.634872 7.115152 25 C 4.977272 7.980051 9.017058 4.499848 6.099145 26 C 5.267759 2.371651 3.619395 2.356385 3.024310 27 C 6.425997 3.620209 2.345494 2.648572 3.661850 28 C 7.587511 4.072764 1.343772 4.031681 4.679124 29 C 7.827357 3.614604 2.347897 4.942247 5.156244 30 C 6.911625 2.344343 3.604156 4.792340 4.722828 31 C 5.598138 1.358265 4.058460 3.679462 3.693618 32 H 7.999918 6.947748 6.874810 4.781486 3.124603 33 H 6.828846 3.470861 4.994517 4.266594 2.134850 34 H 4.147472 4.777410 5.742318 0.975443 3.190616 35 H 2.841470 2.273219 6.216138 3.353442 4.124633 36 H 2.455450 7.230824 10.617407 6.063919 6.862318 37 H 4.426260 8.698307 11.378423 6.592571 7.268447 38 H 6.772890 10.779818 12.707240 8.000668 8.768663 39 H 7.115417 9.743096 9.808390 5.821876 7.442633 40 H 4.917047 7.367769 8.013085 3.652627 5.606219 41 H 6.571877 4.508087 2.586707 2.253560 3.769447 42 H 8.859221 4.504276 2.586739 5.984661 6.123931 43 H 7.343905 2.553641 4.504882 5.758809 5.451800 44 H 4.190452 2.293794 6.123856 3.357491 2.075344 45 H 3.522564 3.816732 6.768170 2.733657 2.039458 46 H 4.201016 4.644617 5.473602 2.608428 5.165202 47 H 3.440737 4.394342 6.573734 3.932240 5.958819 48 H 4.593738 3.480184 4.883791 3.354569 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412291 6.403524 0.000000 9 N 9.126097 11.192812 7.630126 0.000000 10 C 1.317273 1.358438 5.700468 9.874552 0.000000 11 C 2.201627 1.317294 5.650812 11.289969 2.085760 12 C 2.433803 3.601489 3.366884 10.030880 3.471661 13 C 3.305596 4.410705 2.974066 10.015603 4.294551 14 C 4.606061 5.896709 2.478264 10.049565 5.724240 15 C 5.736120 6.928362 3.180140 10.371188 6.777476 16 C 4.699853 6.424957 1.299645 8.886712 5.969724 17 C 6.021817 8.041710 2.302619 7.750642 7.334599 18 C 5.220220 7.349243 1.381459 6.858760 6.519137 19 C 8.197043 10.324708 6.490039 1.156965 9.031873 20 C 5.593693 7.829779 2.467053 5.385127 6.804565 21 C 6.492870 8.744538 3.729571 4.826003 7.658759 22 C 7.211376 9.455611 4.874432 3.504826 8.265056 23 C 7.140194 9.337887 5.087539 2.591577 8.097782 24 C 6.328512 8.482517 4.253390 3.507619 7.288677 25 C 5.503292 7.689495 2.874849 4.829183 6.601206 26 C 4.050941 4.386447 4.434773 11.359034 4.682196 27 C 4.430514 4.484127 5.200338 11.544824 4.808414 28 C 5.519355 5.071426 6.546355 12.862780 5.666719 29 C 6.209815 5.545578 7.213225 13.940853 6.346472 30 C 5.946008 5.462884 6.687085 13.797210 6.251080 31 C 4.933666 4.903659 5.360353 12.570287 5.468111 32 H 2.097515 2.150112 6.315033 9.560601 1.080776 33 H 3.230456 2.143937 6.154090 12.242314 3.145044 34 H 3.194369 4.962601 1.955002 8.166182 4.319779 35 H 5.088855 6.145446 3.317597 10.940949 6.150019 36 H 6.893175 8.935732 3.344482 7.700189 8.190576 37 H 6.857729 9.067862 4.065309 5.629716 8.050525 38 H 8.037290 10.262315 5.831526 3.484041 9.058554 39 H 6.592084 8.627525 4.893833 3.489339 7.429443 40 H 5.102341 7.179951 2.528552 5.643156 6.177630 41 H 4.216869 4.530047 4.953500 10.749838 4.598675 42 H 7.157485 6.272617 8.286142 14.944533 7.173647 43 H 6.738402 6.140210 7.440223 14.700201 7.020501 44 H 3.260410 3.963804 4.084841 10.963433 4.120341 45 H 2.509947 4.179078 2.754983 9.207436 3.738193 46 H 5.625044 6.938769 3.005916 9.654446 6.645543 47 H 6.629965 7.919571 3.470350 10.540728 7.734839 48 H 6.094968 6.952550 4.187793 11.337905 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801045 2.546401 1.563586 0.000000 15 C 5.892460 3.919367 2.561282 1.535069 0.000000 16 C 5.456878 2.975868 2.527186 1.506703 2.481806 17 C 7.230650 4.805986 4.827224 3.916560 4.667325 18 C 6.670957 4.391130 4.280515 3.673817 4.351479 19 C 10.335400 8.959427 8.936869 8.923732 9.274862 20 C 7.370410 5.364970 5.292843 4.938515 5.488136 21 C 8.349495 6.398480 6.529736 6.144851 6.774795 22 C 9.219700 7.474780 7.595510 7.342139 7.890752 23 C 9.218285 7.666797 7.632432 7.541538 7.939967 24 C 8.339396 6.828941 6.607437 6.601071 6.881211 25 C 7.372668 5.635482 5.354684 5.241008 5.571212 26 C 3.312736 2.514788 1.525448 2.537097 3.000097 27 C 3.714736 3.580270 2.535294 3.621697 3.665548 28 C 4.381198 4.715811 3.805695 4.765108 4.657545 29 C 4.703034 5.072917 4.347159 5.118547 5.098358 30 C 4.386480 4.384753 3.844004 4.416998 4.641250 31 C 3.696646 3.103811 2.557417 3.121888 3.619741 32 H 3.128811 4.457660 5.221273 6.625656 7.626163 33 H 1.080463 2.866002 3.582475 4.881409 5.917504 34 H 4.338363 2.647770 1.931233 2.503912 3.102225 35 H 4.929647 2.743649 2.164489 1.092104 2.154425 36 H 8.154695 5.766950 5.886560 4.952449 5.664197 37 H 8.592798 6.547662 6.816028 6.306837 7.048672 38 H 10.053726 8.333325 8.554979 8.272087 8.869210 39 H 8.586460 7.286755 6.950458 7.077783 7.223686 40 H 6.827755 5.151629 4.641329 4.617613 4.798611 41 H 3.987658 3.823204 2.730369 3.865653 3.818625 42 H 5.533647 6.119653 5.429922 6.168927 6.062173 43 H 5.039561 5.061268 4.689256 5.087832 5.352316 44 H 2.734932 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054657 4.216480 2.778105 2.167474 1.091061 47 H 6.849333 4.714009 3.512352 2.172933 1.092074 48 H 5.884434 4.246133 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718309 3.028612 2.501398 3.717470 1.398619 22 C 5.973410 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267212 1.434613 2.793557 24 C 5.540450 4.933042 3.762723 2.453572 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869806 6.254684 5.767871 10.308142 6.777411 27 C 4.880028 7.248858 6.573118 10.558003 7.394241 28 C 6.129725 8.535385 7.921593 11.895711 8.771853 29 C 6.575766 8.987851 8.559757 12.934518 9.560392 30 C 5.868086 8.212966 7.964352 12.740879 9.099209 31 C 4.528521 6.854985 6.612103 11.494072 7.768917 32 H 6.749543 7.925221 7.022349 8.811732 7.094472 33 H 5.745169 7.656523 7.228623 11.258714 8.076339 34 H 2.469004 4.220071 3.205838 7.110686 3.805756 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596954 2.931538 37 H 4.821460 2.743591 2.723886 4.582665 2.157447 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182479 5.870399 4.631770 2.672966 3.401104 40 H 3.779351 4.020151 2.684685 4.592767 2.146740 41 H 4.903657 7.155054 6.305178 9.805962 6.940208 42 H 7.639348 10.053360 9.635626 13.953611 10.630649 43 H 6.506932 8.764945 8.657311 13.625834 9.867032 44 H 3.398049 5.168760 5.020367 9.876427 6.134003 45 H 2.560496 3.945740 3.543676 8.122167 4.482046 46 H 2.769921 4.798411 4.201914 8.595166 5.103453 47 H 2.685979 4.466591 4.389349 9.435849 5.581476 48 H 3.436686 5.699923 5.408045 10.257084 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040888 9.082709 9.042493 7.942166 6.732852 27 C 8.717571 9.627866 9.390115 8.176990 7.091311 28 C 10.097745 11.009886 10.750479 9.516812 8.453501 29 C 10.848404 11.859580 11.726869 10.548812 9.404993 30 C 10.320800 11.430460 11.459398 10.376083 9.145205 31 C 8.966009 10.097966 10.185439 9.152742 7.891735 32 H 7.855096 8.292038 8.021470 7.269477 6.775283 33 H 9.084455 10.038619 10.092048 9.194134 8.147785 34 H 5.126700 6.014276 5.856839 4.743284 3.560560 35 H 6.797673 8.066556 8.396307 7.543778 6.170812 36 H 2.929203 4.245972 5.260067 5.268870 4.273228 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141725 1.082834 41 H 8.282435 9.078463 8.709056 7.443296 6.458516 42 H 11.925459 12.926076 12.765318 11.567011 10.444372 43 H 11.040930 12.202732 12.315655 11.279328 10.015988 44 H 7.088895 8.242550 8.555252 7.784643 6.554419 45 H 5.413220 6.510733 6.810520 6.097435 4.912188 46 H 6.457247 7.444823 7.323594 6.168193 4.937883 47 H 6.777367 7.933155 8.086281 7.122001 5.809896 48 H 7.837634 8.941625 8.944114 7.835735 6.553159 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656158 5.649890 6.484466 7.252510 7.258339 33 H 3.142406 3.628099 4.034514 4.052578 3.612984 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089305 36 H 7.308590 8.324095 9.605183 10.027066 9.207981 37 H 8.336790 9.153512 10.518897 11.155206 10.503588 38 H 10.057911 10.648519 12.032121 12.851655 12.376138 39 H 8.168923 8.220499 9.508710 10.633706 10.601946 40 H 5.918618 6.161063 7.501590 8.503056 8.335609 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417829 46 H 3.319339 3.650769 4.733185 5.439854 5.223319 47 H 4.010576 4.727228 5.639681 5.964333 5.413316 48 H 2.673698 3.195869 3.932202 4.244272 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949148 4.921901 0.000000 35 H 2.822886 7.125386 4.809193 3.502663 0.000000 36 H 7.853008 8.730437 8.587260 5.259491 5.208007 37 H 9.127576 8.313403 9.264052 5.653999 6.806362 38 H 11.028560 9.041751 10.877246 7.036075 8.933867 39 H 9.453549 7.322047 9.464224 5.025994 8.083254 40 H 7.140092 6.421749 7.561897 2.777206 5.630809 41 H 3.363076 5.298599 4.172502 3.177009 4.518750 42 H 3.383904 8.037443 4.816949 6.932152 6.048092 43 H 2.131886 8.047870 4.133096 6.555889 4.557087 44 H 2.787652 5.156050 2.701673 3.637428 2.575941 45 H 4.093570 4.586324 3.795190 2.552133 3.022852 46 H 4.244922 7.387761 6.231216 2.675503 3.059592 47 H 4.434742 8.578297 6.847063 3.910600 2.518629 48 H 3.076744 7.890723 5.746377 3.774041 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317761 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280585 4.949823 4.294459 0.000000 40 H 4.741461 4.290158 4.949890 2.472456 0.000000 41 H 8.230988 8.829764 10.121342 7.384111 5.482600 42 H 11.088490 12.237598 13.923242 11.611258 9.522329 43 H 9.710548 11.139511 13.116360 11.558396 9.249127 44 H 6.064532 7.097457 9.047501 8.299575 6.114922 45 H 4.854229 5.511509 7.326971 6.669385 4.603017 46 H 5.806724 6.889502 8.470134 6.394022 4.056461 47 H 5.354229 6.961477 8.863266 7.540204 5.150347 48 H 6.693301 8.112038 9.929965 8.103260 5.716608 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572738 7.183109 6.061513 1.771511 0.000000 46 H 3.491742 6.394782 6.057145 4.763915 4.402875 47 H 4.895610 6.878815 5.992312 4.923306 4.823438 48 H 3.557410 5.140410 4.555974 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982286822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000012 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3031 2557. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000300 -0.000000432 -0.000000443 2 9 0.000000073 0.000000085 -0.000000135 3 9 0.000000760 0.000000788 0.000000277 4 8 0.000000411 0.000000158 0.000000048 5 7 -0.000000320 0.000000452 0.000000465 6 7 -0.000000217 0.000000042 0.000000616 7 7 -0.000000131 0.000000356 0.000000737 8 7 -0.000000201 -0.000000062 -0.000000401 9 7 -0.000000439 -0.000000353 -0.000000061 10 6 -0.000000411 0.000000361 0.000000690 11 6 -0.000000472 -0.000000063 0.000000552 12 6 -0.000000052 0.000000011 0.000000046 13 6 -0.000000245 0.000000074 0.000000167 14 6 0.000000215 0.000000105 -0.000000270 15 6 0.000000213 0.000000018 -0.000000382 16 6 0.000000287 -0.000000425 -0.000000200 17 6 -0.000000197 -0.000000582 -0.000000584 18 6 -0.000000112 -0.000000411 -0.000000239 19 6 -0.000000284 -0.000000395 -0.000000033 20 6 -0.000000260 -0.000000347 -0.000000330 21 6 -0.000000408 -0.000000654 -0.000000160 22 6 -0.000000654 -0.000000494 -0.000000228 23 6 -0.000000230 -0.000000434 -0.000000104 24 6 -0.000000137 -0.000000147 -0.000000247 25 6 0.000000112 -0.000000191 -0.000000241 26 6 0.000000338 0.000000236 0.000000102 27 6 0.000000453 0.000000416 0.000000213 28 6 0.000000300 0.000000745 0.000000399 29 6 0.000000533 0.000000582 0.000000147 30 6 0.000000371 0.000000408 0.000000176 31 6 0.000000200 0.000000314 -0.000000063 32 1 -0.000000439 0.000000311 0.000000856 33 1 -0.000000123 0.000000376 0.000000573 34 1 0.000000090 0.000000095 -0.000000015 35 1 0.000000108 -0.000000145 -0.000000212 36 1 -0.000000321 -0.000000706 -0.000000607 37 1 -0.000000456 -0.000000794 -0.000000328 38 1 -0.000000617 -0.000000730 -0.000000240 39 1 0.000000039 -0.000000024 -0.000000064 40 1 0.000000123 -0.000000058 -0.000000079 41 1 0.000000386 0.000000522 0.000000255 42 1 0.000000588 0.000000740 0.000000303 43 1 0.000000332 0.000000374 0.000000102 44 1 -0.000000194 -0.000000123 0.000000199 45 1 -0.000000303 -0.000000163 0.000000058 46 1 0.000000531 0.000000108 -0.000000317 47 1 0.000000532 -0.000000054 -0.000000593 48 1 0.000000527 0.000000107 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000372 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 0.000000087 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 83 DE= 5.14D-11 DEPred=-1.67D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00182 0.00265 0.00326 0.00364 0.00791 Eigenvalues --- 0.01007 0.01094 0.01427 0.01593 0.01674 Eigenvalues --- 0.01828 0.01944 0.02008 0.02124 0.02141 Eigenvalues --- 0.02178 0.02190 0.02221 0.02228 0.02231 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02301 0.02326 0.02336 0.02499 Eigenvalues --- 0.02536 0.02736 0.03087 0.03313 0.03662 Eigenvalues --- 0.04370 0.04758 0.05126 0.05145 0.05467 Eigenvalues --- 0.05593 0.05659 0.06000 0.06627 0.06895 Eigenvalues --- 0.07390 0.08296 0.09038 0.09554 0.12735 Eigenvalues --- 0.15571 0.15762 0.15861 0.15983 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16025 0.16048 0.16679 0.17523 0.17680 Eigenvalues --- 0.19245 0.19466 0.21272 0.22031 0.22319 Eigenvalues --- 0.22926 0.23105 0.23376 0.23613 0.23800 Eigenvalues --- 0.24107 0.24636 0.24949 0.24997 0.25120 Eigenvalues --- 0.25358 0.25492 0.25855 0.26407 0.27070 Eigenvalues --- 0.28106 0.29119 0.29533 0.30468 0.31158 Eigenvalues --- 0.32855 0.34017 0.34221 0.34587 0.34729 Eigenvalues --- 0.34774 0.34970 0.35071 0.35154 0.35478 Eigenvalues --- 0.35533 0.35567 0.35591 0.35600 0.35664 Eigenvalues --- 0.35856 0.35981 0.36076 0.36301 0.37312 Eigenvalues --- 0.39541 0.39781 0.40665 0.42564 0.42832 Eigenvalues --- 0.43436 0.44342 0.46100 0.46363 0.46732 Eigenvalues --- 0.47187 0.47277 0.47439 0.47901 0.48171 Eigenvalues --- 0.48518 0.48988 0.50427 0.51889 0.52438 Eigenvalues --- 0.53096 0.53961 0.55614 0.59755 0.62242 Eigenvalues --- 0.66594 0.76658 1.30329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.78686800D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35200 0.64800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20691 0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -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 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.418512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928319 6.666325 2 9 0 -2.012131 10.806847 2.820621 3 9 0 2.347947 9.408373 -0.072968 4 8 0 1.087468 8.426236 4.446925 5 7 0 1.127584 11.186095 5.097254 6 7 0 2.117618 10.906788 5.974741 7 7 0 2.737391 12.579418 4.591103 8 7 0 -0.487008 7.382601 6.488838 9 7 0 3.761049 4.252720 12.000344 10 6 0 3.055579 11.765484 5.631113 11 6 0 1.519771 12.182390 4.282826 12 6 0 -0.105047 10.428599 5.106127 13 6 0 -0.056468 9.192656 4.168623 14 6 0 -1.346568 8.331802 4.367054 15 6 0 -1.353502 7.107214 3.441435 16 6 0 -1.470714 7.876728 5.798015 17 6 0 -2.190341 7.236046 8.031314 18 6 0 -0.870736 7.019004 7.765153 19 6 0 2.981790 4.723960 11.286722 20 6 0 0.123785 6.437846 8.684453 21 6 0 -0.112210 6.381201 10.061854 22 6 0 0.818538 5.818620 10.917113 23 6 0 2.013400 5.306737 10.403146 24 6 0 2.264183 5.366719 9.030194 25 6 0 1.324694 5.928480 8.182359 26 6 0 0.058023 9.654069 2.719147 27 6 0 1.168263 9.311383 1.951948 28 6 0 1.265871 9.754711 0.644588 29 6 0 0.293970 10.539146 0.050134 30 6 0 -0.818773 10.888927 0.804411 31 6 0 -0.913279 10.444052 2.109433 32 1 0 4.001358 11.812130 6.152076 33 1 0 0.892560 12.581585 3.498831 34 1 0 0.947419 8.008163 5.317035 35 1 0 -2.208147 8.960388 4.131995 36 1 0 -2.740259 7.012030 8.932421 37 1 0 -1.024432 6.795910 10.475534 38 1 0 0.629907 5.780532 11.983618 39 1 0 3.191974 4.971173 8.633525 40 1 0 1.514374 5.970755 7.117105 41 1 0 1.950707 8.702601 2.383684 42 1 0 0.410674 10.865267 -0.976103 43 1 0 -1.614035 11.500558 0.395468 44 1 0 -0.927005 11.085906 4.822152 45 1 0 -0.255377 10.104996 6.135538 46 1 0 -0.463307 6.500789 3.615267 47 1 0 -2.237183 6.493031 3.627213 48 1 0 -1.365111 7.414025 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898963 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794042 0.000000 5 N 5.467632 3.896754 5.601854 2.835729 0.000000 6 N 5.938882 5.197431 6.234828 3.090076 1.352097 7 N 7.652122 5.369783 5.653383 4.471236 2.188382 8 N 2.551974 5.244739 7.429537 2.781646 4.360044 9 N 9.344389 12.670971 13.203881 9.034401 10.132101 10 C 7.221273 5.873630 6.212347 4.052942 2.082753 11 C 6.630897 4.062572 5.230104 3.784509 1.345254 12 C 4.112707 3.000596 5.820744 2.422003 1.446810 13 C 4.043125 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701206 3.808739 5.598847 2.951129 5.053197 16 C 1.736481 4.212316 7.169138 2.944774 4.265457 17 C 1.719293 6.319312 9.539101 5.000842 5.934663 18 C 2.540948 6.332372 8.803700 4.101890 5.336255 19 C 8.190417 11.559222 12.303985 8.004881 9.138204 20 C 3.986012 7.618060 9.511222 4.779019 6.035021 21 C 4.702221 8.696638 10.859593 6.094983 7.019356 22 C 6.074580 9.922111 11.662217 6.981068 7.923134 23 C 6.760690 10.195626 11.255412 6.787134 7.968940 24 C 6.291605 9.297347 9.960399 5.634861 7.115126 25 C 4.977274 7.980044 9.017046 4.499836 6.099118 26 C 5.267762 2.371651 3.619395 2.356385 3.024311 27 C 6.425998 3.620209 2.345494 2.648571 3.661851 28 C 7.587513 4.072764 1.343772 4.031680 4.679126 29 C 7.827360 3.614604 2.347897 4.942246 5.156246 30 C 6.911630 2.344343 3.604156 4.792339 4.722829 31 C 5.598143 1.358265 4.058460 3.679462 3.693619 32 H 7.999926 6.947750 6.874808 4.781482 3.124603 33 H 6.828857 3.470863 4.994513 4.266591 2.134850 34 H 4.147474 4.777410 5.742316 0.975443 3.190613 35 H 2.841470 2.273221 6.216140 3.353443 4.124633 36 H 2.455450 7.230830 10.617406 6.063921 6.862327 37 H 4.426259 8.698325 11.378435 6.592587 7.268479 38 H 6.772889 10.779830 12.707248 8.000678 8.768683 39 H 7.115419 9.743082 9.808371 5.821857 7.442592 40 H 4.917051 7.367754 8.013066 3.652601 5.606173 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123932 43 H 7.343911 2.553641 4.504882 5.758809 5.451802 44 H 4.190464 2.293796 6.123857 3.357491 2.075344 45 H 3.522574 3.816733 6.768170 2.733658 2.039458 46 H 4.201010 4.644615 5.473597 2.608429 5.165201 47 H 3.440726 4.394343 6.573734 3.932240 5.958819 48 H 4.593732 3.480182 4.883792 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412286 6.403519 0.000000 9 N 9.126082 11.192793 7.630126 0.000000 10 C 1.317273 1.358438 5.700462 9.874533 0.000000 11 C 2.201627 1.317294 5.650808 11.289955 2.085760 12 C 2.433803 3.601489 3.366882 10.030873 3.471661 13 C 3.305596 4.410702 2.974065 10.015600 4.294549 14 C 4.606060 5.896707 2.478265 10.049566 5.724238 15 C 5.736121 6.928359 3.180144 10.371195 6.777475 16 C 4.699853 6.424957 1.299645 8.886712 5.969723 17 C 6.021823 8.041717 2.302619 7.750643 7.334606 18 C 5.220220 7.349243 1.381459 6.858761 6.519136 19 C 8.197029 10.324692 6.490039 1.156965 9.031855 20 C 5.593688 7.829774 2.467054 5.385128 6.804559 21 C 6.492886 8.744555 3.729574 4.826003 7.658776 22 C 7.211387 9.455622 4.874434 3.504826 8.265067 23 C 7.140182 9.337874 5.087539 2.591576 8.097767 24 C 6.328478 8.482481 4.253389 3.507619 7.288638 25 C 5.503258 7.689461 2.874846 4.829183 6.601169 26 C 4.050942 4.386444 4.434772 11.359031 4.682196 27 C 4.430515 4.484123 5.200336 11.544820 4.808412 28 C 5.519356 5.071422 6.546354 12.862776 5.666718 29 C 6.209817 5.545576 7.213225 13.940850 6.346473 30 C 5.946010 5.462884 6.687085 13.797207 6.251081 31 C 4.933667 4.903658 5.360353 12.570285 5.468112 32 H 2.097515 2.150112 6.315027 9.560579 1.080776 33 H 3.230456 2.143937 6.154087 12.242302 3.145044 34 H 3.194365 4.962595 1.955001 8.166179 4.319773 35 H 5.088853 6.145445 3.317596 10.940948 6.150018 36 H 6.893183 8.935742 3.344482 7.700192 8.190585 37 H 6.857764 9.067899 4.065313 5.629715 8.050562 38 H 8.037312 10.262340 5.831529 3.484041 9.058579 39 H 6.592032 8.627468 4.893830 3.489339 7.429383 40 H 5.102286 7.179895 2.528548 5.643156 6.177570 41 H 4.216870 4.530041 4.953498 10.749834 4.598672 42 H 7.157487 6.272616 8.286141 14.944529 7.173647 43 H 6.738404 6.140211 7.440223 14.700198 7.020502 44 H 3.260410 3.963806 4.084840 10.963427 4.120341 45 H 2.509947 4.179079 2.754980 9.207430 3.738194 46 H 5.625044 6.938764 3.005921 9.654455 6.645540 47 H 6.629965 7.919569 3.470353 10.540735 7.734837 48 H 6.094970 6.952549 4.187797 11.337912 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975870 2.527187 1.506703 2.481805 17 C 7.230658 4.805993 4.827226 3.916559 4.667321 18 C 6.670958 4.391132 4.280516 3.673817 4.351480 19 C 10.335387 8.959421 8.936866 8.923733 9.274868 20 C 7.370406 5.364969 5.292843 4.938516 5.488139 21 C 8.349511 6.398494 6.529744 6.144854 6.774795 22 C 9.219710 7.474790 7.595516 7.342141 7.890754 23 C 9.218275 7.666792 7.632430 7.541539 7.939973 24 C 8.339366 6.828923 6.607426 6.601069 6.881221 25 C 7.372639 5.635463 5.354673 5.241006 5.571221 26 C 3.312734 2.514788 1.525449 2.537097 3.000096 27 C 3.714732 3.580271 2.535294 3.621697 3.665547 28 C 4.381195 4.715811 3.805695 4.765108 4.657544 29 C 4.703034 5.072918 4.347159 5.118547 5.098357 30 C 4.386481 4.384754 3.844005 4.416999 4.641248 31 C 3.696646 3.103812 2.557417 3.121889 3.619740 32 H 3.128811 4.457660 5.221272 6.625654 7.626161 33 H 1.080463 2.866002 3.582474 4.881409 5.917502 34 H 4.338358 2.647769 1.931233 2.503913 3.102229 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154705 5.766958 5.886563 4.952449 5.664192 37 H 8.592832 6.547689 6.816044 6.306842 7.048669 38 H 10.053748 8.333341 8.554989 8.272091 8.869210 39 H 8.586413 7.286727 6.950441 7.077780 7.223699 40 H 6.827707 5.151596 4.641308 4.617609 4.798625 41 H 3.987653 3.823204 2.730369 3.865652 3.818625 42 H 5.533647 6.119654 5.429922 6.168927 6.062171 43 H 5.039562 5.061269 4.689257 5.087833 5.352314 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054653 4.216480 2.778105 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397761 26 C 3.869807 6.254686 5.767871 10.308139 6.777411 27 C 4.880027 7.248858 6.573118 10.557999 7.394240 28 C 6.129725 8.535385 7.921593 11.895707 8.771852 29 C 6.575767 8.987853 8.559758 12.934514 9.560391 30 C 5.868088 8.212970 7.964354 12.740877 9.099209 31 C 4.528523 6.854988 6.612105 11.494070 7.768917 32 H 6.749542 7.925227 7.022348 8.811712 7.094465 33 H 5.745171 7.656531 7.228625 11.258703 8.076337 34 H 2.469004 4.220073 3.205839 7.110683 3.805755 35 H 2.119847 4.263609 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743588 2.723886 4.582665 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870403 4.631770 2.672966 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805958 6.940206 42 H 7.639349 10.053361 9.635626 13.953607 10.630649 43 H 6.506934 8.764949 8.657313 13.625832 9.867033 44 H 3.398052 5.168768 5.020370 9.876421 6.134003 45 H 2.560497 3.945748 3.543679 8.122161 4.482045 46 H 2.769921 4.798408 4.201916 8.595175 5.103458 47 H 2.685977 4.466584 4.389348 9.435856 5.581478 48 H 3.436686 5.699920 5.408047 10.257091 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040896 9.082715 9.042491 7.942156 6.732842 27 C 8.717578 9.627871 9.390112 8.176979 7.091299 28 C 10.097752 11.009891 10.750476 9.516801 8.453490 29 C 10.848411 11.859585 11.726866 10.548802 9.404983 30 C 10.320809 11.430466 11.459396 10.376074 9.145196 31 C 8.966018 10.097972 10.185437 9.152733 7.891726 32 H 7.855113 8.292049 8.021453 7.269433 6.775243 33 H 9.084471 10.038630 10.092040 9.194108 8.147759 34 H 5.126708 6.014282 5.856837 4.743274 3.560548 35 H 6.797675 8.066558 8.396306 7.543776 6.170809 36 H 2.929199 4.245971 5.260070 5.268875 4.273233 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282441 9.078467 8.709052 7.443284 6.458504 42 H 11.925466 12.926081 12.765316 11.567001 10.444363 43 H 11.040938 12.202739 12.315653 11.279319 10.015979 44 H 7.088909 8.242559 8.555248 7.784626 6.554402 45 H 5.413235 6.510743 6.810516 6.097417 4.912168 46 H 6.457248 7.444826 7.323602 6.168205 4.937895 47 H 6.777361 7.933152 8.086286 7.122014 5.809909 48 H 7.837635 8.941628 8.944121 7.835745 6.553168 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484465 7.252511 7.258339 33 H 3.142404 3.628096 4.034511 4.052576 3.612984 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089308 36 H 7.308593 8.324096 9.605183 10.027068 9.207985 37 H 8.336805 9.153526 10.518911 11.155221 10.503604 38 H 10.057921 10.648528 12.032130 12.851665 12.376149 39 H 8.168907 8.220481 9.508692 10.633689 10.601930 40 H 5.918598 6.161042 7.501571 8.503039 8.335593 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319336 3.650765 4.733180 5.439849 5.223315 47 H 4.010576 4.727228 5.639680 5.964333 5.413317 48 H 2.673699 3.195871 3.932203 4.244272 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949141 4.921896 0.000000 35 H 2.822888 7.125385 4.809194 3.502663 0.000000 36 H 7.853012 8.730445 8.587270 5.259493 5.208006 37 H 9.127592 8.313442 9.264085 5.654013 6.806367 38 H 11.028571 9.041778 10.877266 7.036085 8.933869 39 H 9.453533 7.321979 9.464183 5.025977 8.083249 40 H 7.140075 6.421685 7.561854 2.777179 5.630804 41 H 3.363076 5.298595 4.172498 3.177008 4.518751 42 H 3.383904 8.037443 4.816948 6.932151 6.048094 43 H 2.131886 8.047872 4.133097 6.555889 4.557089 44 H 2.787653 5.156051 2.701675 3.637427 2.575940 45 H 4.093570 4.586325 3.795191 2.552132 3.022850 46 H 4.244918 7.387758 6.231212 2.675507 3.059592 47 H 4.434743 8.578295 6.847062 3.910603 2.518630 48 H 3.076742 7.890724 5.746376 3.774046 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710033 2.458078 0.000000 39 H 6.280592 4.949823 4.294459 0.000000 40 H 4.741469 4.290158 4.949890 2.472455 0.000000 41 H 8.230987 8.829777 10.121351 7.384092 5.482577 42 H 11.088491 12.237613 13.923252 11.611241 9.522312 43 H 9.710552 11.139527 13.116371 11.558381 9.249112 44 H 6.064542 7.097484 9.047517 8.299549 6.114893 45 H 4.854238 5.511539 7.326989 6.669356 4.602983 46 H 5.806720 6.889501 8.470135 6.394038 4.056480 47 H 5.354220 6.961465 8.863260 7.540223 5.150369 48 H 6.693296 8.112038 9.929966 8.103271 5.716621 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491738 6.394777 6.057141 4.763915 4.402875 47 H 4.895609 6.878815 5.992313 4.923307 4.823437 48 H 3.557414 5.140409 4.555971 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983324892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1527. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000094 -0.000000473 -0.000000505 2 9 0.000000125 0.000000042 -0.000000093 3 9 0.000000670 0.000000832 0.000000338 4 8 0.000000242 0.000000180 0.000000061 5 7 -0.000000355 0.000000290 0.000000353 6 7 -0.000000139 0.000000039 0.000000675 7 7 -0.000000373 0.000000300 0.000000774 8 7 -0.000000018 -0.000000218 -0.000000235 9 7 -0.000000423 -0.000000361 -0.000000051 10 6 -0.000000401 0.000000338 0.000000684 11 6 -0.000000202 0.000000261 0.000000503 12 6 -0.000000205 -0.000000088 0.000000088 13 6 0.000000006 0.000000113 0.000000066 14 6 0.000000209 -0.000000016 -0.000000230 15 6 0.000000343 0.000000038 -0.000000388 16 6 -0.000000084 -0.000000205 -0.000000413 17 6 -0.000000086 -0.000000563 -0.000000568 18 6 -0.000000182 -0.000000472 -0.000000048 19 6 -0.000000202 -0.000000466 0.000000067 20 6 -0.000000205 -0.000000356 -0.000000376 21 6 -0.000000393 -0.000000571 -0.000000376 22 6 -0.000000574 -0.000000491 -0.000000194 23 6 -0.000000314 -0.000000374 -0.000000197 24 6 -0.000000174 -0.000000167 -0.000000288 25 6 -0.000000085 -0.000000187 -0.000000113 26 6 0.000000287 0.000000262 0.000000087 27 6 0.000000408 0.000000459 0.000000217 28 6 0.000000472 0.000000657 0.000000317 29 6 0.000000516 0.000000611 0.000000163 30 6 0.000000350 0.000000413 0.000000134 31 6 0.000000162 0.000000288 0.000000078 32 1 -0.000000459 0.000000313 0.000000859 33 1 -0.000000152 0.000000297 0.000000576 34 1 0.000000088 0.000000085 0.000000014 35 1 0.000000121 -0.000000125 -0.000000261 36 1 -0.000000296 -0.000000713 -0.000000600 37 1 -0.000000460 -0.000000716 -0.000000337 38 1 -0.000000565 -0.000000695 -0.000000224 39 1 -0.000000003 -0.000000082 -0.000000033 40 1 0.000000080 -0.000000093 -0.000000118 41 1 0.000000386 0.000000531 0.000000240 42 1 0.000000596 0.000000742 0.000000280 43 1 0.000000336 0.000000368 0.000000085 44 1 -0.000000191 -0.000000073 0.000000143 45 1 -0.000000268 -0.000000146 0.000000119 46 1 0.000000492 0.000000118 -0.000000329 47 1 0.000000487 -0.000000066 -0.000000577 48 1 0.000000529 0.000000141 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000362 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 0.000000037 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 84 DE= -3.23D-11 DEPred=-3.42D-11 R= 9.44D-01 Trust test= 9.44D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00201 0.00293 0.00334 0.00484 0.00791 Eigenvalues --- 0.01013 0.01095 0.01444 0.01558 0.01659 Eigenvalues --- 0.01827 0.01944 0.02016 0.02124 0.02138 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02252 0.02264 0.02277 Eigenvalues --- 0.02294 0.02302 0.02322 0.02335 0.02497 Eigenvalues --- 0.02534 0.02743 0.03089 0.03314 0.03666 Eigenvalues --- 0.04317 0.04758 0.04993 0.05136 0.05449 Eigenvalues --- 0.05571 0.05647 0.06009 0.06592 0.06797 Eigenvalues --- 0.07341 0.08296 0.09044 0.09525 0.12703 Eigenvalues --- 0.15501 0.15734 0.15866 0.15960 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16045 0.16679 0.17306 0.17724 Eigenvalues --- 0.19157 0.19392 0.21272 0.22028 0.22269 Eigenvalues --- 0.22754 0.23100 0.23350 0.23607 0.23763 Eigenvalues --- 0.24064 0.24637 0.24930 0.24994 0.25121 Eigenvalues --- 0.25350 0.25426 0.25852 0.26163 0.26860 Eigenvalues --- 0.27932 0.29045 0.29538 0.30428 0.31155 Eigenvalues --- 0.32847 0.33873 0.34174 0.34584 0.34668 Eigenvalues --- 0.34731 0.34946 0.34999 0.35128 0.35475 Eigenvalues --- 0.35533 0.35566 0.35582 0.35590 0.35659 Eigenvalues --- 0.35838 0.35957 0.36070 0.36261 0.37195 Eigenvalues --- 0.39530 0.39723 0.40467 0.42492 0.42834 Eigenvalues --- 0.43432 0.44361 0.45917 0.46102 0.46731 Eigenvalues --- 0.47136 0.47263 0.47419 0.47793 0.48145 Eigenvalues --- 0.48477 0.48878 0.50247 0.51888 0.52436 Eigenvalues --- 0.53086 0.53966 0.55594 0.59719 0.62234 Eigenvalues --- 0.66310 0.76892 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.08493257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00750140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 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0.00000 1.86882 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.808882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973621 7.928326 6.666327 2 9 0 -2.012131 10.806844 2.820621 3 9 0 2.347950 9.408377 -0.072967 4 8 0 1.087470 8.426237 4.446926 5 7 0 1.127581 11.186098 5.097252 6 7 0 2.117618 10.906794 5.974738 7 7 0 2.737381 12.579428 4.591101 8 7 0 -0.487007 7.382598 6.488838 9 7 0 3.761044 4.252708 12.000343 10 6 0 3.055574 11.765494 5.631109 11 6 0 1.519762 12.182396 4.282826 12 6 0 -0.105048 10.428599 5.106127 13 6 0 -0.056466 9.192655 4.168624 14 6 0 -1.346565 8.331800 4.367053 15 6 0 -1.353496 7.107210 3.441436 16 6 0 -1.470712 7.876728 5.798015 17 6 0 -2.190338 7.236053 8.031317 18 6 0 -0.870735 7.019005 7.765154 19 6 0 2.981786 4.723951 11.286722 20 6 0 0.123785 6.437845 8.684454 21 6 0 -0.112205 6.381210 10.061856 22 6 0 0.818542 5.818628 10.917115 23 6 0 2.013398 5.306731 10.403146 24 6 0 2.264175 5.366702 9.030192 25 6 0 1.324688 5.928465 8.182357 26 6 0 0.058025 9.654069 2.719147 27 6 0 1.168265 9.311385 1.951948 28 6 0 1.265873 9.754713 0.644589 29 6 0 0.293971 10.539146 0.050135 30 6 0 -0.818773 10.888925 0.804411 31 6 0 -0.913279 10.444051 2.109433 32 1 0 4.001354 11.812144 6.152070 33 1 0 0.892548 12.581589 3.498831 34 1 0 0.947421 8.008163 5.317035 35 1 0 -2.208145 8.960384 4.131992 36 1 0 -2.740256 7.012041 8.932424 37 1 0 -1.024421 6.795931 10.475537 38 1 0 0.629915 5.780548 11.983621 39 1 0 3.191961 4.971145 8.633521 40 1 0 1.514363 5.970731 7.117103 41 1 0 1.950710 8.702604 2.383685 42 1 0 0.410675 10.865268 -0.976102 43 1 0 -1.614035 11.500556 0.395468 44 1 0 -0.927008 11.085903 4.822153 45 1 0 -0.255376 10.104996 6.135539 46 1 0 -0.463300 6.500787 3.615270 47 1 0 -2.237176 6.493027 3.627213 48 1 0 -1.365103 7.414020 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898958 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233165 4.794042 0.000000 5 N 5.467626 3.896752 5.601853 2.835730 0.000000 6 N 5.938878 5.197429 6.234825 3.090077 1.352097 7 N 7.652115 5.369779 5.653383 4.471240 2.188382 8 N 2.551974 5.244739 7.429538 2.781648 4.360048 9 N 9.344389 12.670972 13.203884 9.034403 10.132112 10 C 7.221269 5.873626 6.212344 4.052944 2.082753 11 C 6.630889 4.062568 5.230105 3.784513 1.345254 12 C 4.112700 3.000595 5.820744 2.422003 1.446810 13 C 4.043123 2.871818 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701210 3.808740 5.598848 2.951128 5.053197 16 C 1.736481 4.212314 7.169139 2.944774 4.265457 17 C 1.719293 6.319308 9.539101 5.000842 5.934659 18 C 2.540948 6.332370 8.803702 4.101890 5.336256 19 C 8.190417 11.559224 12.303988 8.004883 9.138214 20 C 3.986012 7.618059 9.511224 4.779020 6.035025 21 C 4.702221 8.696634 10.859592 6.094981 7.019352 22 C 6.074580 9.922108 11.662216 6.981066 7.923134 23 C 6.760690 10.195627 11.255415 6.787136 7.968949 24 C 6.291604 9.297350 9.960405 5.634866 7.115142 25 C 4.977273 7.980047 9.017052 4.499842 6.099134 26 C 5.267760 2.371651 3.619395 2.356385 3.024309 27 C 6.425997 3.620209 2.345494 2.648571 3.661850 28 C 7.587512 4.072764 1.343772 4.031681 4.679124 29 C 7.827358 3.614604 2.347897 4.942247 5.156243 30 C 6.911627 2.344343 3.604156 4.792339 4.722827 31 C 5.598139 1.358265 4.058460 3.679462 3.693617 32 H 7.999923 6.947747 6.874803 4.781485 3.124603 33 H 6.828847 3.470858 4.994518 4.266595 2.134850 34 H 4.147473 4.777410 5.742317 0.975443 3.190617 35 H 2.841470 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230825 10.617407 6.063920 6.862322 37 H 4.426260 8.698317 11.378430 6.592581 7.268467 38 H 6.772890 10.779825 12.707245 8.000674 8.768678 39 H 7.115418 9.743089 9.808380 5.821866 7.442615 40 H 4.917049 7.367761 8.013075 3.652614 5.606197 41 H 6.571877 4.508087 2.586707 2.253559 3.769447 42 H 8.859221 4.504276 2.586739 5.984660 6.123930 43 H 7.343907 2.553641 4.504882 5.758809 5.451799 44 H 4.190453 2.293795 6.123858 3.357491 2.075344 45 H 3.522568 3.816734 6.768170 2.733657 2.039459 46 H 4.201014 4.644617 5.473600 2.608428 5.165202 47 H 3.440734 4.394343 6.573734 3.932240 5.958819 48 H 4.593736 3.480184 4.883791 3.354571 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412293 6.403525 0.000000 9 N 9.126096 11.192811 7.630127 0.000000 10 C 1.317273 1.358438 5.700470 9.874552 0.000000 11 C 2.201627 1.317294 5.650812 11.289968 2.085760 12 C 2.433804 3.601489 3.366883 10.030878 3.471661 13 C 3.305595 4.410703 2.974066 10.015602 4.294550 14 C 4.606062 5.896707 2.478264 10.049565 5.724239 15 C 5.736121 6.928360 3.180141 10.371190 6.777475 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021822 8.041714 2.302619 7.750643 7.334604 18 C 5.220224 7.349246 1.381459 6.858761 6.519141 19 C 8.197043 10.324708 6.490040 1.156965 9.031873 20 C 5.593696 7.829781 2.467053 5.385128 6.804568 21 C 6.492884 8.744553 3.729573 4.826004 7.658776 22 C 7.211388 9.455624 4.874433 3.504826 8.265070 23 C 7.140194 9.337888 5.087539 2.591577 8.097783 24 C 6.328499 8.482505 4.253389 3.507619 7.288664 25 C 5.503279 7.689482 2.874847 4.829183 6.601193 26 C 4.050940 4.386443 4.434773 11.359034 4.682194 27 C 4.430512 4.484123 5.200338 11.544823 4.808411 28 C 5.519353 5.071421 6.546355 12.862779 5.666715 29 C 6.209813 5.545573 7.213225 13.940853 6.346468 30 C 5.946006 5.462879 6.687086 13.797210 6.251076 31 C 4.933665 4.903655 5.360353 12.570287 5.468108 32 H 2.097515 2.150111 6.315035 9.560601 1.080776 33 H 3.230456 2.143937 6.154090 12.242313 3.145044 34 H 3.194369 4.962601 1.955003 8.166181 4.319779 35 H 5.088855 6.145444 3.317597 10.940949 6.150018 36 H 6.893181 8.935737 3.344482 7.700191 8.190582 37 H 6.857754 9.067887 4.065312 5.629716 8.050552 38 H 8.037308 10.262336 5.831528 3.484041 9.058576 39 H 6.592062 8.627502 4.893831 3.489340 7.429419 40 H 5.102316 7.179926 2.528550 5.643156 6.177603 41 H 4.216868 4.530044 4.953500 10.749837 4.598672 42 H 7.157483 6.272611 8.286142 14.944532 7.173642 43 H 6.738400 6.140205 7.440223 14.700200 7.020497 44 H 3.260411 3.963805 4.084839 10.963430 4.120341 45 H 2.509948 4.179079 2.754982 9.207433 3.738194 46 H 5.625044 6.938766 3.005918 9.654449 6.645541 47 H 6.629966 7.919570 3.470350 10.540730 7.734838 48 H 6.094969 6.952549 4.187795 11.337907 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975868 2.527186 1.506703 2.481806 17 C 7.230653 4.805987 4.827225 3.916560 4.667323 18 C 6.670959 4.391130 4.280516 3.673817 4.351480 19 C 10.335400 8.959425 8.936868 8.923733 9.274864 20 C 7.370411 5.364970 5.292843 4.938516 5.488136 21 C 8.349507 6.398488 6.529741 6.144853 6.774794 22 C 9.219710 7.474786 7.595514 7.342140 7.890752 23 C 9.218285 7.666796 7.632432 7.541538 7.939968 24 C 8.339385 6.828932 6.607431 6.601069 6.881214 25 C 7.372656 5.635472 5.354678 5.241007 5.571215 26 C 3.312734 2.514788 1.525448 2.537097 3.000097 27 C 3.714734 3.580271 2.535294 3.621697 3.665548 28 C 4.381196 4.715811 3.805695 4.765108 4.657545 29 C 4.703032 5.072918 4.347159 5.118547 5.098358 30 C 4.386477 4.384754 3.844005 4.416999 4.641250 31 C 3.696643 3.103812 2.557417 3.121889 3.619741 32 H 3.128811 4.457660 5.221272 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881408 5.917502 34 H 4.338363 2.647770 1.931233 2.503912 3.102226 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154698 5.766952 5.886561 4.952449 5.664195 37 H 8.592819 6.547677 6.816038 6.306840 7.048670 38 H 10.053742 8.333335 8.554985 8.272089 8.869209 39 H 8.586440 7.286741 6.950449 7.077780 7.223691 40 H 6.827733 5.151611 4.641317 4.617610 4.798617 41 H 3.987656 3.823204 2.730369 3.865653 3.818625 42 H 5.533645 6.119653 5.429922 6.168927 6.062173 43 H 5.039557 5.061268 4.689256 5.087833 5.352316 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054655 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486607 3.719396 1.397761 26 C 3.869807 6.254685 5.767871 10.308141 6.777411 27 C 4.880027 7.248858 6.573118 10.558002 7.394241 28 C 6.129725 8.535385 7.921593 11.895710 8.771853 29 C 6.575766 8.987852 8.559758 12.934517 9.560392 30 C 5.868087 8.212967 7.964354 12.740879 9.099209 31 C 4.528522 6.854986 6.612104 11.494072 7.768917 32 H 6.749545 7.925227 7.022354 8.811733 7.094476 33 H 5.745169 7.656525 7.228625 11.258714 8.076340 34 H 2.469004 4.220072 3.205840 7.110685 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596956 2.931539 37 H 4.821463 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672966 3.401105 40 H 3.779350 4.020154 2.684686 4.592767 2.146740 41 H 4.903657 7.155054 6.305178 9.805960 6.940207 42 H 7.639348 10.053360 9.635627 13.953610 10.630650 43 H 6.506933 8.764946 8.657312 13.625834 9.867033 44 H 3.398048 5.168760 5.020367 9.876424 6.134002 45 H 2.560496 3.945742 3.543677 8.122164 4.482045 46 H 2.769921 4.798410 4.201915 8.595169 5.103454 47 H 2.685978 4.466588 4.389348 9.435850 5.581475 48 H 3.436686 5.699922 5.408046 10.257086 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040893 9.082713 9.042492 7.942160 6.732847 27 C 8.717576 9.627869 9.390114 8.176985 7.091305 28 C 10.097749 11.009889 10.750478 9.516806 8.453496 29 C 10.848409 11.859584 11.726868 10.548807 9.404988 30 C 10.320805 11.430464 11.459398 10.376079 9.145200 31 C 8.966015 10.097970 10.185439 9.152737 7.891731 32 H 7.855114 8.292055 8.021472 7.269463 6.775270 33 H 9.084466 10.038628 10.092048 9.194124 8.147774 34 H 5.126705 6.014280 5.856839 4.743279 3.560554 35 H 6.797675 8.066558 8.396307 7.543776 6.170810 36 H 2.929201 4.245972 5.260069 5.268874 4.273231 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282439 9.078466 8.709055 7.443290 6.458510 42 H 11.925464 12.926080 12.765317 11.567006 10.444368 43 H 11.040935 12.202736 12.315654 11.279324 10.015983 44 H 7.088902 8.242554 8.555250 7.784633 6.554409 45 H 5.413228 6.510739 6.810518 6.097425 4.912176 46 H 6.457246 7.444823 7.323596 6.168197 4.937888 47 H 6.777362 7.933152 8.086281 7.122006 5.809901 48 H 7.837634 8.941625 8.944116 7.835738 6.553162 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484461 7.252505 7.258334 33 H 3.142405 3.628099 4.034514 4.052576 3.612981 34 H 3.201415 3.615379 4.998360 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041293 4.089306 36 H 7.308591 8.324095 9.605183 10.027067 9.207982 37 H 8.336799 9.153520 10.518906 11.155215 10.503598 38 H 10.057917 10.648525 12.032127 12.851661 12.376145 39 H 8.168915 8.220489 9.508701 10.633697 10.601938 40 H 5.918607 6.161052 7.501580 8.503047 8.335600 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319338 3.650768 4.733183 5.439852 5.223318 47 H 4.010576 4.727228 5.639681 5.964334 5.413317 48 H 2.673699 3.195870 3.932203 4.244273 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436718 4.949147 4.921901 0.000000 35 H 2.822887 7.125386 4.809191 3.502663 0.000000 36 H 7.853009 8.730444 8.587262 5.259492 5.208006 37 H 9.127585 8.313432 9.264072 5.654008 6.806365 38 H 11.028567 9.041776 10.877260 7.036081 8.933869 39 H 9.453540 7.322020 9.464207 5.025985 8.083251 40 H 7.140083 6.421721 7.561877 2.777192 5.630806 41 H 3.363077 5.298594 4.172503 3.177008 4.518750 42 H 3.383904 8.037437 4.816948 6.932151 6.048093 43 H 2.131886 8.047866 4.133093 6.555889 4.557088 44 H 2.787654 5.156051 2.701674 3.637428 2.575940 45 H 4.093571 4.586325 3.795191 2.552132 3.022853 46 H 4.244921 7.387760 6.231215 2.675504 3.059592 47 H 4.434743 8.578296 6.847061 3.910601 2.518630 48 H 3.076744 7.890722 5.746376 3.774043 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317755 0.000000 38 H 4.710035 2.458079 0.000000 39 H 6.280589 4.949823 4.294459 0.000000 40 H 4.741466 4.290158 4.949890 2.472455 0.000000 41 H 8.230987 8.829772 10.121348 7.384101 5.482588 42 H 11.088490 12.237607 13.923249 11.611249 9.522320 43 H 9.710549 11.139520 13.116367 11.558388 9.249119 44 H 6.064532 7.097471 9.047509 8.299561 6.114906 45 H 4.854232 5.511526 7.326981 6.669369 4.602998 46 H 5.806723 6.889501 8.470133 6.394027 4.056469 47 H 5.354226 6.961470 8.863261 7.540211 5.150357 48 H 6.693299 8.112038 9.929965 8.103264 5.716613 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491740 6.394781 6.057144 4.763914 4.402874 47 H 4.895609 6.878816 5.992314 4.923306 4.823438 48 H 3.557412 5.140411 4.555974 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982258495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000000 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 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1102 310. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000262 -0.000000484 -0.000000473 2 9 0.000000090 0.000000074 -0.000000084 3 9 0.000000692 0.000000811 0.000000324 4 8 0.000000278 0.000000169 0.000000075 5 7 -0.000000278 0.000000294 0.000000457 6 7 -0.000000337 0.000000160 0.000000508 7 7 -0.000000168 0.000000380 0.000000709 8 7 -0.000000112 -0.000000068 -0.000000324 9 7 -0.000000383 -0.000000368 -0.000000014 10 6 -0.000000367 0.000000264 0.000000759 11 6 -0.000000420 0.000000019 0.000000607 12 6 -0.000000077 0.000000027 0.000000108 13 6 -0.000000078 0.000000115 0.000000104 14 6 0.000000200 0.000000041 -0.000000266 15 6 0.000000323 0.000000021 -0.000000384 16 6 0.000000248 -0.000000394 -0.000000158 17 6 -0.000000226 -0.000000597 -0.000000526 18 6 -0.000000109 -0.000000368 -0.000000418 19 6 -0.000000517 -0.000000281 -0.000000233 20 6 -0.000000229 -0.000000372 -0.000000306 21 6 -0.000000374 -0.000000676 -0.000000171 22 6 -0.000000433 -0.000000619 -0.000000277 23 6 -0.000000240 -0.000000414 -0.000000096 24 6 -0.000000120 -0.000000145 -0.000000022 25 6 0.000000070 -0.000000186 -0.000000194 26 6 0.000000291 0.000000253 0.000000098 27 6 0.000000401 0.000000452 0.000000210 28 6 0.000000387 0.000000704 0.000000322 29 6 0.000000517 0.000000590 0.000000198 30 6 0.000000377 0.000000404 0.000000148 31 6 0.000000234 0.000000270 -0.000000016 32 1 -0.000000424 0.000000318 0.000000860 33 1 -0.000000151 0.000000338 0.000000544 34 1 0.000000081 0.000000089 0.000000003 35 1 0.000000108 -0.000000132 -0.000000253 36 1 -0.000000331 -0.000000727 -0.000000582 37 1 -0.000000496 -0.000000789 -0.000000357 38 1 -0.000000612 -0.000000748 -0.000000299 39 1 -0.000000011 0.000000018 -0.000000037 40 1 0.000000100 -0.000000026 -0.000000098 41 1 0.000000384 0.000000520 0.000000242 42 1 0.000000592 0.000000739 0.000000293 43 1 0.000000346 0.000000373 0.000000093 44 1 -0.000000190 -0.000000092 0.000000164 45 1 -0.000000278 -0.000000156 0.000000045 46 1 0.000000487 0.000000123 -0.000000326 47 1 0.000000490 -0.000000066 -0.000000580 48 1 0.000000524 0.000000140 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000366 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 0.000000105 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 85 DE= 5.46D-12 DEPred=-1.81D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00121 0.00274 0.00332 0.00381 0.00792 Eigenvalues --- 0.01008 0.01094 0.01422 0.01602 0.01678 Eigenvalues --- 0.01828 0.01944 0.02007 0.02124 0.02143 Eigenvalues --- 0.02178 0.02190 0.02221 0.02228 0.02231 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02297 0.02300 0.02327 0.02339 0.02500 Eigenvalues --- 0.02538 0.02739 0.03088 0.03315 0.03664 Eigenvalues --- 0.04375 0.04751 0.05140 0.05205 0.05463 Eigenvalues --- 0.05606 0.05683 0.06001 0.06629 0.06897 Eigenvalues --- 0.07421 0.08299 0.09050 0.09557 0.12739 Eigenvalues --- 0.15599 0.15769 0.15869 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16025 0.16052 0.16675 0.17588 0.17721 Eigenvalues --- 0.19228 0.19539 0.21285 0.22033 0.22326 Eigenvalues --- 0.22970 0.23149 0.23391 0.23613 0.23829 Eigenvalues --- 0.24113 0.24638 0.24957 0.24998 0.25122 Eigenvalues --- 0.25359 0.25508 0.25856 0.26542 0.27225 Eigenvalues --- 0.28108 0.29170 0.29531 0.30466 0.31166 Eigenvalues --- 0.32859 0.34038 0.34248 0.34587 0.34730 Eigenvalues --- 0.34805 0.34980 0.35080 0.35153 0.35477 Eigenvalues --- 0.35533 0.35568 0.35592 0.35608 0.35670 Eigenvalues --- 0.35878 0.35978 0.36078 0.36317 0.37440 Eigenvalues --- 0.39540 0.39761 0.40791 0.42632 0.42840 Eigenvalues --- 0.43438 0.44356 0.46099 0.46330 0.46730 Eigenvalues --- 0.47181 0.47282 0.47430 0.47890 0.48183 Eigenvalues --- 0.48515 0.48987 0.50381 0.51894 0.52465 Eigenvalues --- 0.53103 0.53971 0.55639 0.59751 0.62274 Eigenvalues --- 0.66649 0.78761 1.30474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.04446697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09439 0.90561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 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-0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D111 0.00414 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.004027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928320 6.666325 2 9 0 -2.012130 10.806847 2.820622 3 9 0 2.347947 9.408374 -0.072968 4 8 0 1.087469 8.426236 4.446925 5 7 0 1.127584 11.186096 5.097253 6 7 0 2.117620 10.906789 5.974740 7 7 0 2.737389 12.579420 4.591100 8 7 0 -0.487007 7.382600 6.488838 9 7 0 3.761048 4.252718 12.000344 10 6 0 3.055578 11.765486 5.631110 11 6 0 1.519769 12.182391 4.282825 12 6 0 -0.105047 10.428599 5.106127 13 6 0 -0.056467 9.192655 4.168624 14 6 0 -1.346567 8.331802 4.367054 15 6 0 -1.353501 7.107213 3.441435 16 6 0 -1.470713 7.876728 5.798015 17 6 0 -2.190341 7.236047 8.031314 18 6 0 -0.870736 7.019004 7.765153 19 6 0 2.981789 4.723959 11.286723 20 6 0 0.123784 6.437846 8.684453 21 6 0 -0.112210 6.381201 10.061855 22 6 0 0.818538 5.818621 10.917114 23 6 0 2.013400 5.306736 10.403146 24 6 0 2.264182 5.366717 9.030195 25 6 0 1.324693 5.928477 8.182359 26 6 0 0.058024 9.654070 2.719147 27 6 0 1.168263 9.311383 1.951948 28 6 0 1.265871 9.754711 0.644588 29 6 0 0.293970 10.539146 0.050135 30 6 0 -0.818773 10.888927 0.804411 31 6 0 -0.913279 10.444052 2.109434 32 1 0 4.001359 11.812133 6.152071 33 1 0 0.892556 12.581586 3.498831 34 1 0 0.947420 8.008163 5.317035 35 1 0 -2.208146 8.960388 4.131995 36 1 0 -2.740259 7.012032 8.932421 37 1 0 -1.024431 6.795913 10.475534 38 1 0 0.629907 5.780534 11.983619 39 1 0 3.191972 4.971169 8.633525 40 1 0 1.514372 5.970751 7.117105 41 1 0 1.950708 8.702602 2.383684 42 1 0 0.410674 10.865268 -0.976102 43 1 0 -1.614034 11.500559 0.395469 44 1 0 -0.927005 11.085905 4.822154 45 1 0 -0.255376 10.104995 6.135539 46 1 0 -0.463306 6.500789 3.615268 47 1 0 -2.237182 6.493030 3.627213 48 1 0 -1.365109 7.414024 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898962 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794042 0.000000 5 N 5.467631 3.896753 5.601854 2.835730 0.000000 6 N 5.938883 5.197430 6.234827 3.090077 1.352097 7 N 7.652121 5.369780 5.653382 4.471237 2.188382 8 N 2.551974 5.244739 7.429538 2.781647 4.360045 9 N 9.344389 12.670971 13.203882 9.034402 10.132104 10 C 7.221274 5.873628 6.212345 4.052942 2.082753 11 C 6.630895 4.062570 5.230104 3.784510 1.345254 12 C 4.112705 3.000596 5.820744 2.422003 1.446810 13 C 4.043125 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701206 3.808739 5.598847 2.951129 5.053197 16 C 1.736481 4.212316 7.169138 2.944774 4.265458 17 C 1.719293 6.319311 9.539101 5.000843 5.934663 18 C 2.540948 6.332372 8.803701 4.101890 5.336256 19 C 8.190418 11.559223 12.303986 8.004882 9.138207 20 C 3.986012 7.618059 9.511223 4.779019 6.035023 21 C 4.702221 8.696637 10.859594 6.094984 7.019356 22 C 6.074580 9.922110 11.662217 6.981068 7.923135 23 C 6.760690 10.195626 11.255413 6.787135 7.968942 24 C 6.291605 9.297347 9.960400 5.634862 7.115128 25 C 4.977274 7.980044 9.017048 4.499837 6.099121 26 C 5.267762 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648571 3.661850 28 C 7.587512 4.072764 1.343772 4.031680 4.679125 29 C 7.827360 3.614604 2.347897 4.942246 5.156245 30 C 6.911629 2.344343 3.604156 4.792339 4.722828 31 C 5.598142 1.358265 4.058460 3.679462 3.693618 32 H 7.999928 6.947748 6.874805 4.781483 3.124603 33 H 6.828854 3.470860 4.994515 4.266592 2.134850 34 H 4.147474 4.777410 5.742316 0.975443 3.190615 35 H 2.841470 2.273221 6.216139 3.353443 4.124633 36 H 2.455450 7.230829 10.617407 6.063921 6.862327 37 H 4.426259 8.698324 11.378435 6.592587 7.268479 38 H 6.772890 10.779829 12.707249 8.000678 8.768684 39 H 7.115419 9.743083 9.808373 5.821858 7.442596 40 H 4.917051 7.367755 8.013068 3.652603 5.606177 41 H 6.571877 4.508087 2.586707 2.253558 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123931 43 H 7.343910 2.553641 4.504882 5.758809 5.451801 44 H 4.190461 2.293796 6.123858 3.357491 2.075344 45 H 3.522574 3.816734 6.768170 2.733657 2.039459 46 H 4.201011 4.644616 5.473598 2.608429 5.165202 47 H 3.440728 4.394343 6.573734 3.932240 5.958819 48 H 4.593733 3.480183 4.883792 3.354573 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412288 6.403521 0.000000 9 N 9.126085 11.192798 7.630127 0.000000 10 C 1.317273 1.358438 5.700465 9.874538 0.000000 11 C 2.201627 1.317294 5.650809 11.289958 2.085760 12 C 2.433804 3.601489 3.366882 10.030873 3.471661 13 C 3.305596 4.410702 2.974065 10.015600 4.294549 14 C 4.606061 5.896706 2.478265 10.049566 5.724238 15 C 5.736121 6.928359 3.180144 10.371194 6.777475 16 C 4.699855 6.424957 1.299645 8.886713 5.969725 17 C 6.021824 8.041718 2.302619 7.750644 7.334607 18 C 5.220222 7.349245 1.381459 6.858761 6.519139 19 C 8.197033 10.324696 6.490040 1.156965 9.031860 20 C 5.593692 7.829777 2.467053 5.385128 6.804563 21 C 6.492888 8.744557 3.729573 4.826004 7.658779 22 C 7.211389 9.455625 4.874433 3.504826 8.265070 23 C 7.140185 9.337878 5.087539 2.591577 8.097772 24 C 6.328482 8.482486 4.253389 3.507619 7.288644 25 C 5.503263 7.689465 2.874846 4.829183 6.601174 26 C 4.050941 4.386443 4.434772 11.359032 4.682194 27 C 4.430514 4.484121 5.200337 11.544821 4.808411 28 C 5.519355 5.071420 6.546355 12.862777 5.666716 29 C 6.209815 5.545573 7.213225 13.940851 6.346470 30 C 5.946008 5.462881 6.687085 13.797208 6.251078 31 C 4.933666 4.903656 5.360353 12.570285 5.468109 32 H 2.097514 2.150112 6.315030 9.560586 1.080776 33 H 3.230456 2.143937 6.154088 12.242304 3.145044 34 H 3.194367 4.962596 1.955002 8.166180 4.319775 35 H 5.088854 6.145444 3.317596 10.940949 6.150018 36 H 6.893185 8.935743 3.344482 7.700192 8.190587 37 H 6.857765 9.067900 4.065313 5.629715 8.050564 38 H 8.037314 10.262342 5.831529 3.484041 9.058581 39 H 6.592037 8.627475 4.893830 3.489340 7.429390 40 H 5.102291 7.179900 2.528548 5.643156 6.177576 41 H 4.216869 4.530041 4.953499 10.749835 4.598671 42 H 7.157485 6.272612 8.286142 14.944530 7.173644 43 H 6.738402 6.140207 7.440223 14.700198 7.020499 44 H 3.260411 3.963806 4.084838 10.963426 4.120342 45 H 2.509947 4.179080 2.754979 9.207429 3.738194 46 H 5.625044 6.938764 3.005921 9.654455 6.645540 47 H 6.629966 7.919569 3.470352 10.540735 7.734837 48 H 6.094970 6.952548 4.187797 11.337912 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527187 1.506703 2.481805 17 C 7.230657 4.805992 4.827226 3.916559 4.667321 18 C 6.670959 4.391131 4.280516 3.673817 4.351480 19 C 10.335391 8.959421 8.936867 8.923733 9.274868 20 C 7.370408 5.364969 5.292843 4.938516 5.488138 21 C 8.349511 6.398493 6.529744 6.144854 6.774795 22 C 9.219712 7.474789 7.595516 7.342141 7.890753 23 C 9.218277 7.666792 7.632430 7.541539 7.939972 24 C 8.339370 6.828923 6.607427 6.601069 6.881220 25 C 7.372642 5.635463 5.354674 5.241006 5.571220 26 C 3.312733 2.514789 1.525449 2.537097 3.000097 27 C 3.714732 3.580271 2.535294 3.621697 3.665547 28 C 4.381194 4.715811 3.805695 4.765108 4.657544 29 C 4.703032 5.072918 4.347159 5.118547 5.098357 30 C 4.386478 4.384754 3.844005 4.416999 4.641249 31 C 3.696644 3.103812 2.557418 3.121889 3.619741 32 H 3.128811 4.457660 5.221272 6.625654 7.626162 33 H 1.080463 2.866002 3.582474 4.881408 5.917501 34 H 4.338359 2.647769 1.931233 2.503913 3.102228 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154704 5.766957 5.886563 4.952449 5.664193 37 H 8.592831 6.547687 6.816044 6.306842 7.048670 38 H 10.053748 8.333340 8.554989 8.272090 8.869210 39 H 8.586418 7.286728 6.950442 7.077780 7.223697 40 H 6.827712 5.151597 4.641309 4.617609 4.798624 41 H 3.987654 3.823204 2.730369 3.865652 3.818625 42 H 5.533645 6.119654 5.429922 6.168927 6.062172 43 H 5.039559 5.061269 4.689257 5.087833 5.352315 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177412 46 H 6.054653 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933044 3.762724 2.453572 2.418296 25 C 4.158734 3.753400 2.486607 3.719396 1.397761 26 C 3.869807 6.254686 5.767872 10.308140 6.777411 27 C 4.880027 7.248858 6.573118 10.558000 7.394240 28 C 6.129725 8.535385 7.921593 11.895708 8.771853 29 C 6.575766 8.987853 8.559758 12.934515 9.560392 30 C 5.868087 8.212969 7.964354 12.740877 9.099209 31 C 4.528523 6.854988 6.612105 11.494071 7.768917 32 H 6.749544 7.925229 7.022352 8.811718 7.094470 33 H 5.745170 7.656530 7.228625 11.258706 8.076338 34 H 2.469005 4.220073 3.205840 7.110684 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821464 2.743588 2.723886 4.582665 2.157448 38 H 6.860637 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870402 4.631770 2.672966 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805959 6.940206 42 H 7.639349 10.053361 9.635627 13.953608 10.630649 43 H 6.506934 8.764948 8.657313 13.625832 9.867033 44 H 3.398050 5.168765 5.020368 9.876421 6.134001 45 H 2.560497 3.945747 3.543678 8.122160 4.482044 46 H 2.769921 4.798409 4.201916 8.595175 5.103458 47 H 2.685977 4.466585 4.389348 9.435855 5.581477 48 H 3.436686 5.699920 5.408047 10.257091 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040895 9.082714 9.042491 7.942156 6.732842 27 C 8.717578 9.627871 9.390112 8.176980 7.091300 28 C 10.097752 11.009891 10.750477 9.516802 8.453491 29 C 10.848411 11.859585 11.726867 10.548803 9.404984 30 C 10.320808 11.430466 11.459397 10.376075 9.145196 31 C 8.966017 10.097972 10.185438 9.152733 7.891727 32 H 7.855117 8.292054 8.021459 7.269441 6.775250 33 H 9.084470 10.038630 10.092042 9.194111 8.147762 34 H 5.126708 6.014282 5.856838 4.743275 3.560549 35 H 6.797675 8.066558 8.396306 7.543775 6.170809 36 H 2.929199 4.245971 5.260070 5.268875 4.273233 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282441 9.078468 8.709053 7.443285 6.458505 42 H 11.925466 12.926081 12.765316 11.567002 10.444364 43 H 11.040937 12.202738 12.315653 11.279320 10.015980 44 H 7.088906 8.242557 8.555247 7.784626 6.554402 45 H 5.413233 6.510741 6.810514 6.097416 4.912168 46 H 6.457248 7.444826 7.323601 6.168204 4.937894 47 H 6.777361 7.933152 8.086285 7.122013 5.809908 48 H 7.837635 8.941627 8.944120 7.835744 6.553167 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484462 7.252507 7.258336 33 H 3.142404 3.628097 4.034511 4.052575 3.612981 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089307 36 H 7.308592 8.324096 9.605183 10.027068 9.207984 37 H 8.336805 9.153526 10.518911 11.155220 10.503603 38 H 10.057921 10.648528 12.032130 12.851665 12.376148 39 H 8.168908 8.220482 9.508694 10.633691 10.601932 40 H 5.918600 6.161044 7.501573 8.503040 8.335594 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319336 3.650766 4.733181 5.439850 5.223316 47 H 4.010576 4.727228 5.639681 5.964333 5.413317 48 H 2.673699 3.195870 3.932203 4.244272 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949143 4.921897 0.000000 35 H 2.822888 7.125385 4.809192 3.502663 0.000000 36 H 7.853011 8.730448 8.587268 5.259493 5.208006 37 H 9.127591 8.313445 9.264084 5.654013 6.806367 38 H 11.028570 9.041782 10.877266 7.036085 8.933869 39 H 9.453534 7.321987 9.464187 5.025978 8.083249 40 H 7.140076 6.421692 7.561858 2.777181 5.630804 41 H 3.363077 5.298594 4.172500 3.177008 4.518751 42 H 3.383904 8.037439 4.816947 6.932151 6.048094 43 H 2.131886 8.047868 4.133094 6.555889 4.557089 44 H 2.787654 5.156051 2.701675 3.637427 2.575940 45 H 4.093571 4.586325 3.795191 2.552131 3.022851 46 H 4.244919 7.387758 6.231212 2.675506 3.059592 47 H 4.434743 8.578295 6.847061 3.910602 2.518631 48 H 3.076743 7.890723 5.746375 3.774045 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290158 4.949890 2.472455 0.000000 41 H 8.230987 8.829777 10.121351 7.384094 5.482579 42 H 11.088491 12.237612 13.923252 11.611242 9.522313 43 H 9.710551 11.139526 13.116370 11.558382 9.249113 44 H 6.064538 7.097481 9.047515 8.299550 6.114894 45 H 4.854237 5.511537 7.326987 6.669356 4.602983 46 H 5.806721 6.889501 8.470135 6.394036 4.056479 47 H 5.354221 6.961466 8.863260 7.540221 5.150367 48 H 6.693296 8.112038 9.929966 8.103270 5.716620 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491738 6.394778 6.057143 4.763914 4.402875 47 H 4.895609 6.878816 5.992313 4.923306 4.823437 48 H 3.557413 5.140410 4.555973 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982916749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2201 1117. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000239 -0.000000441 -0.000000476 2 9 0.000000081 0.000000052 -0.000000064 3 9 0.000000673 0.000000838 0.000000343 4 8 0.000000203 0.000000185 0.000000108 5 7 -0.000000202 0.000000172 0.000000484 6 7 -0.000000415 0.000000195 0.000000342 7 7 -0.000000153 0.000000482 0.000000748 8 7 -0.000000148 -0.000000180 -0.000000299 9 7 -0.000000343 -0.000000420 0.000000023 10 6 -0.000000364 0.000000206 0.000000834 11 6 -0.000000488 -0.000000008 0.000000651 12 6 -0.000000028 0.000000048 0.000000128 13 6 -0.000000002 0.000000137 0.000000060 14 6 0.000000182 -0.000000017 -0.000000274 15 6 0.000000370 0.000000036 -0.000000378 16 6 0.000000264 -0.000000390 -0.000000148 17 6 -0.000000231 -0.000000543 -0.000000456 18 6 -0.000000063 -0.000000340 -0.000000542 19 6 -0.000000709 -0.000000156 -0.000000397 20 6 -0.000000212 -0.000000379 -0.000000274 21 6 -0.000000337 -0.000000599 -0.000000179 22 6 -0.000000239 -0.000000625 -0.000000318 23 6 -0.000000191 -0.000000454 -0.000000042 24 6 -0.000000184 -0.000000232 0.000000119 25 6 0.000000032 -0.000000250 -0.000000190 26 6 0.000000270 0.000000258 0.000000095 27 6 0.000000391 0.000000478 0.000000213 28 6 0.000000426 0.000000679 0.000000311 29 6 0.000000517 0.000000598 0.000000202 30 6 0.000000368 0.000000392 0.000000133 31 6 0.000000262 0.000000250 0.000000016 32 1 -0.000000417 0.000000338 0.000000858 33 1 -0.000000169 0.000000338 0.000000513 34 1 0.000000081 0.000000082 0.000000001 35 1 0.000000107 -0.000000124 -0.000000277 36 1 -0.000000326 -0.000000714 -0.000000563 37 1 -0.000000476 -0.000000708 -0.000000363 38 1 -0.000000584 -0.000000683 -0.000000319 39 1 -0.000000082 -0.000000041 -0.000000041 40 1 0.000000051 -0.000000073 -0.000000111 41 1 0.000000385 0.000000536 0.000000238 42 1 0.000000594 0.000000739 0.000000287 43 1 0.000000340 0.000000364 0.000000084 44 1 -0.000000198 -0.000000082 0.000000139 45 1 -0.000000272 -0.000000147 0.000000055 46 1 0.000000471 0.000000130 -0.000000329 47 1 0.000000478 -0.000000071 -0.000000578 48 1 0.000000528 0.000000145 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000366 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 0.000000054 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 86 DE= 4.55D-13 DEPred=-2.00D-11 R=-2.27D-02 Trust test=-2.27D-02 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00293 0.00333 0.00516 0.00790 Eigenvalues --- 0.01017 0.01094 0.01449 0.01519 0.01652 Eigenvalues --- 0.01827 0.01944 0.02018 0.02124 0.02138 Eigenvalues --- 0.02178 0.02190 0.02221 0.02225 0.02232 Eigenvalues --- 0.02238 0.02247 0.02252 0.02264 0.02277 Eigenvalues --- 0.02292 0.02303 0.02319 0.02336 0.02494 Eigenvalues --- 0.02532 0.02740 0.03090 0.03314 0.03667 Eigenvalues --- 0.04266 0.04759 0.04993 0.05130 0.05434 Eigenvalues --- 0.05571 0.05648 0.06012 0.06592 0.06738 Eigenvalues --- 0.07327 0.08298 0.09014 0.09506 0.12681 Eigenvalues --- 0.15478 0.15683 0.15854 0.15939 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16047 0.16670 0.17209 0.17733 Eigenvalues --- 0.19074 0.19395 0.21278 0.22028 0.22144 Eigenvalues --- 0.22624 0.23088 0.23333 0.23601 0.23798 Eigenvalues --- 0.24045 0.24640 0.24925 0.24993 0.25126 Eigenvalues --- 0.25346 0.25399 0.25851 0.26135 0.26632 Eigenvalues --- 0.27966 0.29048 0.29538 0.30421 0.31197 Eigenvalues --- 0.32836 0.33753 0.34172 0.34568 0.34612 Eigenvalues --- 0.34732 0.34926 0.34987 0.35132 0.35474 Eigenvalues --- 0.35533 0.35565 0.35583 0.35590 0.35659 Eigenvalues --- 0.35833 0.35944 0.36067 0.36237 0.37139 Eigenvalues --- 0.39494 0.39741 0.40492 0.42479 0.42837 Eigenvalues --- 0.43433 0.44318 0.45677 0.46102 0.46732 Eigenvalues --- 0.47148 0.47254 0.47413 0.47751 0.48148 Eigenvalues --- 0.48448 0.48864 0.50177 0.51904 0.52406 Eigenvalues --- 0.53088 0.53958 0.55586 0.59680 0.62343 Eigenvalues --- 0.66149 0.78648 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.53893958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80517947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11404 0.00000 0.00000 0.00000 0.00000 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22825 -0.00000 0.00000 0.00000 0.00000 1.22825 D6 -0.88292 0.00000 0.00000 0.00000 0.00000 -0.88292 D7 -2.97944 -0.00000 0.00000 0.00000 0.00000 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 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0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.851395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973616 7.928342 6.666333 2 9 0 -2.012133 10.806838 2.820616 3 9 0 2.347955 9.408379 -0.072963 4 8 0 1.087473 8.426241 4.446929 5 7 0 1.127576 11.186105 5.097250 6 7 0 2.117614 10.906803 5.974735 7 7 0 2.737371 12.579441 4.591098 8 7 0 -0.487006 7.382596 6.488838 9 7 0 3.761038 4.252687 12.000337 10 6 0 3.055567 11.765507 5.631106 11 6 0 1.519753 12.182405 4.282824 12 6 0 -0.105051 10.428602 5.106125 13 6 0 -0.056465 9.192657 4.168624 14 6 0 -1.346562 8.331799 4.367054 15 6 0 -1.353490 7.107207 3.441440 16 6 0 -1.470709 7.876730 5.798017 17 6 0 -2.190334 7.236068 8.031323 18 6 0 -0.870732 7.019010 7.765156 19 6 0 2.981781 4.723934 11.286717 20 6 0 0.123785 6.437844 8.684454 21 6 0 -0.112201 6.381213 10.061857 22 6 0 0.818544 5.818625 10.917114 23 6 0 2.013395 5.306720 10.403143 24 6 0 2.264170 5.366688 9.030190 25 6 0 1.324684 5.928456 8.182356 26 6 0 0.058026 9.654069 2.719147 27 6 0 1.168269 9.311386 1.951950 28 6 0 1.265877 9.754712 0.644590 29 6 0 0.293973 10.539142 0.050134 30 6 0 -0.818772 10.888919 0.804408 31 6 0 -0.913279 10.444046 2.109431 32 1 0 4.001348 11.812159 6.152067 33 1 0 0.892537 12.581596 3.498830 34 1 0 0.947423 8.008166 5.317037 35 1 0 -2.208143 8.960381 4.131991 36 1 0 -2.740250 7.012062 8.932433 37 1 0 -1.024414 6.795940 10.475540 38 1 0 0.629920 5.780548 11.983621 39 1 0 3.191952 4.971125 8.633517 40 1 0 1.514357 5.970721 7.117101 41 1 0 1.950715 8.702609 2.383689 42 1 0 0.410677 10.865262 -0.976104 43 1 0 -1.614036 11.500546 0.395463 44 1 0 -0.927012 11.085904 4.822150 45 1 0 -0.255379 10.105000 6.135537 46 1 0 -0.463293 6.500786 3.615277 47 1 0 -2.237169 6.493022 3.627217 48 1 0 -1.365095 7.414014 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898951 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654685 4.233165 4.794042 0.000000 5 N 5.467615 3.896752 5.601852 2.835731 0.000000 6 N 5.938869 5.197429 6.234820 3.090076 1.352096 7 N 7.652104 5.369778 5.653384 4.471243 2.188382 8 N 2.551974 5.244740 7.429538 2.781649 4.360054 9 N 9.344388 12.670977 13.203883 9.034405 10.132128 10 C 7.221259 5.873626 6.212341 4.052945 2.082753 11 C 6.630877 4.062567 5.230107 3.784516 1.345254 12 C 4.112689 3.000596 5.820743 2.422003 1.446810 13 C 4.043119 2.871818 4.880455 1.404792 2.497626 14 C 2.845481 2.993371 5.875563 2.437176 3.847285 15 C 3.701217 3.808740 5.598850 2.951128 5.053197 16 C 1.736481 4.212313 7.169139 2.944774 4.265456 17 C 1.719293 6.319304 9.539101 5.000840 5.934652 18 C 2.540948 6.332370 8.803701 4.101889 5.336257 19 C 8.190417 11.559228 12.303987 8.004885 9.138229 20 C 3.986012 7.618060 9.511224 4.779020 6.035031 21 C 4.702221 8.696635 10.859590 6.094980 7.019356 22 C 6.074580 9.922110 11.662214 6.981066 7.923141 23 C 6.760690 10.195631 11.255414 6.787137 7.968961 24 C 6.291604 9.297354 9.960406 5.634870 7.115158 25 C 4.977273 7.980050 9.017053 4.499846 6.099147 26 C 5.267757 2.371651 3.619395 2.356385 3.024309 27 C 6.425996 3.620209 2.345494 2.648571 3.661849 28 C 7.587511 4.072764 1.343772 4.031681 4.679123 29 C 7.827356 3.614604 2.347897 4.942247 5.156243 30 C 6.911623 2.344343 3.604156 4.792339 4.722826 31 C 5.598135 1.358265 4.058460 3.679462 3.693616 32 H 7.999914 6.947746 6.874799 4.781485 3.124604 33 H 6.828835 3.470857 4.994523 4.266599 2.134850 34 H 4.147471 4.777410 5.742316 0.975443 3.190620 35 H 2.841469 2.273219 6.216138 3.353443 4.124632 36 H 2.455450 7.230821 10.617407 6.063918 6.862312 37 H 4.426260 8.698318 11.378428 6.592579 7.268467 38 H 6.772890 10.779828 12.707243 8.000673 8.768684 39 H 7.115418 9.743093 9.808382 5.821871 7.442635 40 H 4.917049 7.367763 8.013077 3.652619 5.606213 41 H 6.571877 4.508087 2.586707 2.253559 3.769446 42 H 8.859220 4.504276 2.586739 5.984660 6.123929 43 H 7.343903 2.553641 4.504882 5.758809 5.451799 44 H 4.190441 2.293796 6.123858 3.357491 2.075344 45 H 3.522556 3.816734 6.768169 2.733657 2.039459 46 H 4.201021 4.644617 5.473603 2.608428 5.165202 47 H 3.440745 4.394342 6.573736 3.932240 5.958819 48 H 4.593742 3.480185 4.883793 3.354570 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412299 6.403532 0.000000 9 N 9.126116 11.192834 7.630126 0.000000 10 C 1.317273 1.358438 5.700477 9.874576 0.000000 11 C 2.201627 1.317294 5.650818 11.289986 2.085760 12 C 2.433803 3.601489 3.366888 10.030888 3.471661 13 C 3.305594 4.410704 2.974068 10.015605 4.294550 14 C 4.606061 5.896708 2.478264 10.049564 5.724240 15 C 5.736120 6.928362 3.180136 10.371181 6.777476 16 C 4.699855 6.424958 1.299645 8.886712 5.969725 17 C 6.021816 8.041707 2.302619 7.750643 7.334598 18 C 5.220226 7.349248 1.381459 6.858760 6.519143 19 C 8.197061 10.324729 6.490039 1.156965 9.031895 20 C 5.593704 7.829789 2.467053 5.385127 6.804577 21 C 6.492890 8.744558 3.729573 4.826003 7.658781 22 C 7.211398 9.455633 4.874433 3.504826 8.265081 23 C 7.140210 9.337905 5.087539 2.591576 8.097801 24 C 6.328520 8.482526 4.253389 3.507618 7.288687 25 C 5.503296 7.689500 2.874847 4.829182 6.601211 26 C 4.050938 4.386444 4.434774 11.359036 4.682193 27 C 4.430509 4.484124 5.200338 11.544824 4.808408 28 C 5.519349 5.071421 6.546356 12.862780 5.666712 29 C 6.209810 5.545573 7.213226 13.940854 6.346466 30 C 5.946004 5.462879 6.687086 13.797212 6.251074 31 C 4.933663 4.903655 5.360354 12.570290 5.468107 32 H 2.097515 2.150112 6.315043 9.560629 1.080776 33 H 3.230456 2.143937 6.154095 12.242330 3.145044 34 H 3.194372 4.962606 1.955004 8.166183 4.319783 35 H 5.088855 6.145444 3.317597 10.940950 6.150018 36 H 6.893173 8.935727 3.344482 7.700191 8.190573 37 H 6.857754 9.067886 4.065312 5.629715 8.050551 38 H 8.037316 10.262343 5.831528 3.484041 9.058584 39 H 6.592087 8.627530 4.893830 3.489339 7.429448 40 H 5.102336 7.179947 2.528549 5.643156 6.177625 41 H 4.216863 4.530045 4.953500 10.749837 4.598669 42 H 7.157479 6.272611 8.286142 14.944533 7.173640 43 H 6.738399 6.140205 7.440224 14.700203 7.020496 44 H 3.260411 3.963804 4.084843 10.963441 4.120341 45 H 2.509948 4.179079 2.754988 9.207445 3.738194 46 H 5.625043 6.938769 3.005911 9.654437 6.645542 47 H 6.629965 7.919571 3.470344 10.540718 7.734838 48 H 6.094968 6.952550 4.187790 11.337898 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892460 3.919367 2.561283 1.535069 0.000000 16 C 5.456877 2.975867 2.527186 1.506703 2.481806 17 C 7.230645 4.805981 4.827222 3.916559 4.667326 18 C 6.670960 4.391131 4.280516 3.673816 4.351477 19 C 10.335416 8.959435 8.936871 8.923731 9.274855 20 C 7.370417 5.364974 5.292844 4.938515 5.488131 21 C 8.349511 6.398491 6.529741 6.144853 6.774791 22 C 9.219718 7.474791 7.595515 7.342140 7.890747 23 C 9.218299 7.666804 7.632434 7.541538 7.939961 24 C 8.339403 6.828943 6.607435 6.601068 6.881205 25 C 7.372671 5.635481 5.354682 5.241006 5.571207 26 C 3.312735 2.514788 1.525448 2.537097 3.000098 27 C 3.714736 3.580270 2.535294 3.621698 3.665549 28 C 4.381197 4.715810 3.805695 4.765109 4.657546 29 C 4.703033 5.072917 4.347159 5.118547 5.098359 30 C 4.386478 4.384754 3.844005 4.416998 4.641251 31 C 3.696643 3.103812 2.557417 3.121888 3.619742 32 H 3.128811 4.457660 5.221272 6.625656 7.626162 33 H 1.080463 2.866001 3.582477 4.881409 5.917505 34 H 4.338368 2.647772 1.931233 2.503912 3.102223 35 H 4.929645 2.743649 2.164489 1.092104 2.154425 36 H 8.154688 5.766944 5.886558 4.952449 5.664199 37 H 8.592818 6.547677 6.816037 6.306841 7.048669 38 H 10.053748 8.333339 8.554986 8.272089 8.869205 39 H 8.586463 7.286754 6.950455 7.077779 7.223680 40 H 6.827751 5.151622 4.641322 4.617609 4.798607 41 H 3.987659 3.823203 2.730369 3.865654 3.818627 42 H 5.533646 6.119653 5.429922 6.168927 6.062174 43 H 5.039558 5.061268 4.689256 5.087832 5.352316 44 H 2.734931 1.090096 2.183880 2.822804 4.232997 45 H 3.301401 1.089498 2.177311 2.731749 4.177412 46 H 6.054658 4.216479 2.778105 2.167473 1.091061 47 H 6.849333 4.714009 3.512352 2.172934 1.092074 48 H 5.884434 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738903 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718311 3.028611 2.501398 3.717469 1.398619 22 C 5.973411 4.403440 3.772190 2.452457 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933044 3.762724 2.453572 2.418296 25 C 4.158734 3.753400 2.486607 3.719396 1.397761 26 C 3.869806 6.254683 5.767871 10.308143 6.777412 27 C 4.880028 7.248857 6.573118 10.558002 7.394241 28 C 6.129725 8.535384 7.921593 11.895710 8.771853 29 C 6.575766 8.987850 8.559757 12.934518 9.560392 30 C 5.868086 8.212965 7.964353 12.740881 9.099210 31 C 4.528521 6.854983 6.612104 11.494075 7.768918 32 H 6.749545 7.925221 7.022357 8.811758 7.094486 33 H 5.745168 7.656517 7.228625 11.258729 8.076346 34 H 2.469004 4.220070 3.205839 7.110687 3.805757 35 H 2.119847 4.263609 4.330991 9.801679 5.703158 36 H 3.490551 1.079160 2.204014 6.596956 2.931539 37 H 4.821464 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870401 4.631770 2.672966 3.401104 40 H 3.779349 4.020154 2.684686 4.592767 2.146740 41 H 4.903657 7.155054 6.305177 9.805960 6.940207 42 H 7.639348 10.053359 9.635626 13.953611 10.630650 43 H 6.506932 8.764944 8.657311 13.625836 9.867033 44 H 3.398046 5.168753 5.020366 9.876434 6.134006 45 H 2.560495 3.945735 3.543678 8.122175 4.482050 46 H 2.769921 4.798413 4.201911 8.595157 5.103448 47 H 2.685978 4.466594 4.389346 9.435839 5.581470 48 H 3.436686 5.699925 5.408044 10.257077 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040893 9.082713 9.042494 7.942163 6.732849 27 C 8.717575 9.627869 9.390115 8.176987 7.091307 28 C 10.097749 11.009889 10.750478 9.516808 8.453497 29 C 10.848408 11.859584 11.726869 10.548809 9.404989 30 C 10.320806 11.430465 11.459400 10.376081 9.145202 31 C 8.966015 10.097971 10.185441 9.152740 7.891733 32 H 7.855121 8.292067 8.021493 7.269490 6.775291 33 H 9.084469 10.038635 10.092060 9.194140 8.147787 34 H 5.126704 6.014280 5.856840 4.743282 3.560557 35 H 6.797676 8.066559 8.396308 7.543777 6.170810 36 H 2.929200 4.245971 5.260069 5.268874 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389397 2.141724 1.082834 41 H 8.282438 9.078465 8.709055 7.443292 6.458512 42 H 11.925463 12.926079 12.765318 11.567007 10.444369 43 H 11.040936 12.202738 12.315657 11.279326 10.015985 44 H 7.088905 8.242560 8.555259 7.784643 6.554417 45 H 5.413232 6.510745 6.810528 6.097437 4.912187 46 H 6.457241 7.444815 7.323586 6.168185 4.937877 47 H 6.777359 7.933146 8.086272 7.121994 5.809890 48 H 7.837631 8.941620 8.944109 7.835730 6.553155 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649883 6.484457 7.252502 7.258332 33 H 3.142409 3.628104 4.034519 4.052580 3.612984 34 H 3.201415 3.615379 4.998360 5.879890 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089305 36 H 7.308588 8.324094 9.605182 10.027065 9.207979 37 H 8.336798 9.153519 10.518904 11.155214 10.503598 38 H 10.057917 10.648524 12.032126 12.851661 12.376145 39 H 8.168918 8.220492 9.508703 10.633700 10.601941 40 H 5.918610 6.161055 7.501582 8.503049 8.335602 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489877 5.708540 6.125554 5.417830 46 H 3.319339 3.650770 4.733186 5.439854 5.223319 47 H 4.010577 4.727230 5.639682 5.964335 5.413318 48 H 2.673700 3.195871 3.932205 4.244274 3.860190 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949151 4.921906 0.000000 35 H 2.822886 7.125386 4.809190 3.502663 0.000000 36 H 7.853005 8.730436 8.587251 5.259490 5.208006 37 H 9.127585 8.313432 9.264070 5.654006 6.806367 38 H 11.028568 9.041786 10.877265 7.036080 8.933870 39 H 9.453544 7.322054 9.464227 5.025989 8.083251 40 H 7.140085 6.421746 7.561893 2.777198 5.630805 41 H 3.363076 5.298591 4.172508 3.177008 4.518751 42 H 3.383904 8.037434 4.816952 6.932151 6.048092 43 H 2.131886 8.047864 4.133094 6.555889 4.557087 44 H 2.787654 5.156051 2.701672 3.637429 2.575939 45 H 4.093571 4.586326 3.795189 2.552134 3.022853 46 H 4.244922 7.387760 6.231219 2.675500 3.059592 47 H 4.434743 8.578297 6.847063 3.910598 2.518630 48 H 3.076745 7.890722 5.746380 3.774040 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317754 0.000000 38 H 4.710034 2.458078 0.000000 39 H 6.280590 4.949823 4.294459 0.000000 40 H 4.741467 4.290158 4.949890 2.472455 0.000000 41 H 8.230987 8.829770 10.121346 7.384104 5.482592 42 H 11.088489 12.237606 13.923248 11.611251 9.522321 43 H 9.710545 11.139521 13.116368 11.558391 9.249120 44 H 6.064523 7.097471 9.047514 8.299573 6.114915 45 H 4.854222 5.511526 7.326986 6.669383 4.603010 46 H 5.806727 6.889498 8.470126 6.394014 4.056457 47 H 5.354233 6.961470 8.863256 7.540198 5.150344 48 H 6.693303 8.112037 9.929961 8.103253 5.716604 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572736 7.183110 6.061514 1.771511 0.000000 46 H 3.491743 6.394783 6.057145 4.763914 4.402874 47 H 4.895611 6.878817 5.992313 4.923305 4.823437 48 H 3.557413 5.140412 4.555975 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724182 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981630514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 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 3.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2852 2396. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 -0.000000503 -0.000000469 2 9 0.000000077 0.000000085 -0.000000090 3 9 0.000000694 0.000000807 0.000000332 4 8 0.000000316 0.000000192 0.000000051 5 7 -0.000000320 0.000000285 0.000000453 6 7 -0.000000227 0.000000022 0.000000703 7 7 -0.000000243 0.000000226 0.000000837 8 7 -0.000000016 -0.000000075 -0.000000369 9 7 -0.000000430 -0.000000338 -0.000000051 10 6 -0.000000388 0.000000472 0.000000553 11 6 -0.000000210 0.000000241 0.000000465 12 6 -0.000000176 0.000000010 0.000000103 13 6 -0.000000115 -0.000000004 0.000000098 14 6 0.000000152 0.000000065 -0.000000256 15 6 0.000000302 0.000000020 -0.000000396 16 6 0.000000082 -0.000000263 -0.000000349 17 6 -0.000000224 -0.000000623 -0.000000555 18 6 -0.000000235 -0.000000409 -0.000000128 19 6 -0.000000182 -0.000000484 0.000000055 20 6 -0.000000251 -0.000000373 -0.000000264 21 6 -0.000000432 -0.000000620 -0.000000191 22 6 -0.000000699 -0.000000487 -0.000000183 23 6 -0.000000291 -0.000000387 -0.000000142 24 6 -0.000000052 -0.000000167 -0.000000294 25 6 0.000000025 -0.000000178 -0.000000239 26 6 0.000000295 0.000000259 0.000000102 27 6 0.000000410 0.000000451 0.000000204 28 6 0.000000414 0.000000717 0.000000277 29 6 0.000000506 0.000000582 0.000000221 30 6 0.000000361 0.000000417 0.000000146 31 6 0.000000209 0.000000292 -0.000000058 32 1 -0.000000486 0.000000284 0.000000855 33 1 -0.000000162 0.000000319 0.000000568 34 1 0.000000068 0.000000087 0.000000012 35 1 0.000000148 -0.000000156 -0.000000227 36 1 -0.000000285 -0.000000720 -0.000000618 37 1 -0.000000452 -0.000000774 -0.000000369 38 1 -0.000000596 -0.000000731 -0.000000238 39 1 0.000000037 -0.000000032 -0.000000054 40 1 0.000000105 -0.000000049 -0.000000129 41 1 0.000000397 0.000000500 0.000000250 42 1 0.000000594 0.000000740 0.000000289 43 1 0.000000352 0.000000370 0.000000096 44 1 -0.000000194 -0.000000095 0.000000188 45 1 -0.000000280 -0.000000174 0.000000095 46 1 0.000000511 0.000000102 -0.000000323 47 1 0.000000510 -0.000000045 -0.000000582 48 1 0.000000520 0.000000143 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000366 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 0.000000082 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 87 DE= -1.36D-11 DEPred=-4.85D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00266 0.00325 0.00366 0.00790 Eigenvalues --- 0.01008 0.01095 0.01426 0.01601 0.01679 Eigenvalues --- 0.01827 0.01944 0.02004 0.02124 0.02140 Eigenvalues --- 0.02178 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02301 0.02325 0.02337 0.02500 Eigenvalues --- 0.02542 0.02744 0.03087 0.03314 0.03662 Eigenvalues --- 0.04358 0.04755 0.05080 0.05140 0.05462 Eigenvalues --- 0.05586 0.05655 0.06004 0.06608 0.06882 Eigenvalues --- 0.07378 0.08294 0.09006 0.09548 0.12731 Eigenvalues --- 0.15546 0.15753 0.15852 0.15983 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16023 0.16046 0.16677 0.17442 0.17673 Eigenvalues --- 0.19228 0.19434 0.21292 0.22030 0.22310 Eigenvalues --- 0.22875 0.23103 0.23349 0.23616 0.23777 Eigenvalues --- 0.24101 0.24639 0.24946 0.24997 0.25120 Eigenvalues --- 0.25355 0.25482 0.25854 0.26350 0.26993 Eigenvalues --- 0.28041 0.29097 0.29533 0.30464 0.31169 Eigenvalues --- 0.32859 0.33995 0.34218 0.34583 0.34730 Eigenvalues --- 0.34754 0.34950 0.35057 0.35144 0.35479 Eigenvalues --- 0.35533 0.35568 0.35590 0.35598 0.35658 Eigenvalues --- 0.35854 0.35967 0.36075 0.36297 0.37232 Eigenvalues --- 0.39537 0.39825 0.40548 0.42503 0.42835 Eigenvalues --- 0.43437 0.44393 0.46101 0.46323 0.46737 Eigenvalues --- 0.47151 0.47273 0.47468 0.47921 0.48177 Eigenvalues --- 0.48522 0.48999 0.50379 0.51919 0.52437 Eigenvalues --- 0.53091 0.53957 0.55587 0.59761 0.62375 Eigenvalues --- 0.66585 0.77463 1.30207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.56701622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20258 0.79742 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 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 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 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.800983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973621 7.928330 6.666329 2 9 0 -2.012132 10.806843 2.820618 3 9 0 2.347951 9.408375 -0.072965 4 8 0 1.087470 8.426239 4.446927 5 7 0 1.127580 11.186100 5.097252 6 7 0 2.117617 10.906795 5.974738 7 7 0 2.737383 12.579427 4.591100 8 7 0 -0.487007 7.382599 6.488838 9 7 0 3.761044 4.252705 12.000340 10 6 0 3.055574 11.765493 5.631109 11 6 0 1.519764 12.182396 4.282825 12 6 0 -0.105049 10.428601 5.106126 13 6 0 -0.056467 9.192656 4.168624 14 6 0 -1.346566 8.331802 4.367055 15 6 0 -1.353498 7.107211 3.441438 16 6 0 -1.470712 7.876730 5.798016 17 6 0 -2.190338 7.236056 8.031318 18 6 0 -0.870734 7.019007 7.765155 19 6 0 2.981786 4.723949 11.286720 20 6 0 0.123785 6.437845 8.684454 21 6 0 -0.112207 6.381203 10.061856 22 6 0 0.818539 5.818619 10.917113 23 6 0 2.013398 5.306729 10.403145 24 6 0 2.264179 5.366708 9.030193 25 6 0 1.324691 5.928472 8.182358 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168266 9.311384 1.951949 28 6 0 1.265874 9.754711 0.644589 29 6 0 0.293971 10.539143 0.050134 30 6 0 -0.818772 10.888922 0.804409 31 6 0 -0.913279 10.444049 2.109431 32 1 0 4.001354 11.812142 6.152071 33 1 0 0.892550 12.581590 3.498830 34 1 0 0.947420 8.008165 5.317036 35 1 0 -2.208146 8.960386 4.131994 36 1 0 -2.740255 7.012045 8.932426 37 1 0 -1.024426 6.795918 10.475536 38 1 0 0.629910 5.780533 11.983619 39 1 0 3.191967 4.971157 8.633522 40 1 0 1.514369 5.970745 7.117104 41 1 0 1.950711 8.702605 2.383687 42 1 0 0.410676 10.865263 -0.976103 43 1 0 -1.614035 11.500552 0.395465 44 1 0 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6.319309 9.539101 5.000841 5.934658 18 C 2.540948 6.332372 8.803700 4.101890 5.336256 19 C 8.190417 11.559226 12.303985 8.004882 9.138215 20 C 3.986012 7.618061 9.511222 4.779019 6.035026 21 C 4.702221 8.696639 10.859592 6.094983 7.019359 22 C 6.074580 9.922112 11.662216 6.981068 7.923139 23 C 6.760690 10.195629 11.255412 6.787135 7.968950 24 C 6.291605 9.297350 9.960400 5.634864 7.115138 25 C 4.977274 7.980046 9.017047 4.499839 6.099129 26 C 5.267760 2.371651 3.619395 2.356385 3.024310 27 C 6.425997 3.620209 2.345494 2.648571 3.661850 28 C 7.587512 4.072764 1.343772 4.031680 4.679125 29 C 7.827359 3.614604 2.347897 4.942246 5.156245 30 C 6.911628 2.344343 3.604156 4.792339 4.722829 31 C 5.598140 1.358265 4.058460 3.679462 3.693619 32 H 7.999921 6.947749 6.874803 4.781483 3.124604 33 H 6.828847 3.470861 4.994518 4.266594 2.134850 34 H 4.147473 4.777411 5.742316 0.975443 3.190617 35 H 2.841469 2.273221 6.216140 3.353443 4.124633 36 H 2.455450 7.230827 10.617406 6.063920 6.862321 37 H 4.426260 8.698325 11.378434 6.592585 7.268478 38 H 6.772889 10.779831 12.707247 8.000677 8.768687 39 H 7.115419 9.743086 9.808373 5.821861 7.442607 40 H 4.917051 7.367757 8.013068 3.652607 5.606187 41 H 6.571877 4.508087 2.586707 2.253558 3.769446 42 H 8.859222 4.504276 2.586739 5.984660 6.123931 43 H 7.343908 2.553640 4.504882 5.758809 5.451801 44 H 4.190453 2.293797 6.123858 3.357491 2.075344 45 H 3.522566 3.816735 6.768169 2.733657 2.039459 46 H 4.201015 4.644615 5.473599 2.608429 5.165202 47 H 3.440734 4.394343 6.573735 3.932240 5.958819 48 H 4.593737 3.480182 4.883793 3.354572 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412292 6.403524 0.000000 9 N 9.126097 11.192812 7.630126 0.000000 10 C 1.317273 1.358438 5.700469 9.874552 0.000000 11 C 2.201627 1.317294 5.650812 11.289969 2.085760 12 C 2.433803 3.601489 3.366885 10.030880 3.471661 13 C 3.305595 4.410703 2.974066 10.015602 4.294549 14 C 4.606061 5.896707 2.478264 10.049565 5.724239 15 C 5.736121 6.928360 3.180141 10.371189 6.777475 16 C 4.699854 6.424957 1.299645 8.886712 5.969724 17 C 6.021820 8.041713 2.302619 7.750643 7.334603 18 C 5.220223 7.349245 1.381459 6.858760 6.519140 19 C 8.197043 10.324708 6.490039 1.156965 9.031873 20 C 5.593696 7.829781 2.467053 5.385127 6.804567 21 C 6.492890 8.744559 3.729574 4.826003 7.658782 22 C 7.211394 9.455630 4.874434 3.504826 8.265076 23 C 7.140194 9.337888 5.087539 2.591576 8.097783 24 C 6.328494 8.482498 4.253389 3.507618 7.288657 25 C 5.503272 7.689475 2.874846 4.829182 6.601185 26 C 4.050940 4.386444 4.434773 11.359033 4.682194 27 C 4.430512 4.484122 5.200337 11.544821 4.808410 28 C 5.519353 5.071421 6.546355 12.862777 5.666715 29 C 6.209814 5.545574 7.213225 13.940851 6.346469 30 C 5.946008 5.462882 6.687086 13.797209 6.251078 31 C 4.933666 4.903657 5.360354 12.570287 5.468110 32 H 2.097515 2.150112 6.315034 9.560601 1.080776 33 H 3.230456 2.143937 6.154091 12.242314 3.145044 34 H 3.194368 4.962599 1.955002 8.166181 4.319777 35 H 5.088854 6.145445 3.317597 10.940949 6.150018 36 H 6.893179 8.935736 3.344482 7.700191 8.190580 37 H 6.857764 9.067899 4.065314 5.629715 8.050563 38 H 8.037318 10.262346 5.831529 3.484041 9.058586 39 H 6.592052 8.627491 4.893830 3.489339 7.429407 40 H 5.102303 7.179912 2.528548 5.643155 6.177589 41 H 4.216866 4.530042 4.953499 10.749834 4.598670 42 H 7.157484 6.272613 8.286142 14.944530 7.173644 43 H 6.738402 6.140209 7.440224 14.700200 7.020500 44 H 3.260411 3.963805 4.084841 10.963433 4.120342 45 H 2.509948 4.179079 2.754983 9.207437 3.738194 46 H 5.625043 6.938766 3.005917 9.654447 6.645540 47 H 6.629965 7.919570 3.470349 10.540727 7.734837 48 H 6.094970 6.952550 4.187794 11.337906 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527186 1.506703 2.481806 17 C 7.230652 4.805988 4.827224 3.916559 4.667323 18 C 6.670959 4.391132 4.280516 3.673817 4.351479 19 C 10.335400 8.959428 8.936868 8.923732 9.274862 20 C 7.370411 5.364972 5.292844 4.938516 5.488135 21 C 8.349513 6.398495 6.529744 6.144854 6.774793 22 C 9.219716 7.474792 7.595517 7.342141 7.890750 23 C 9.218286 7.666798 7.632432 7.541538 7.939967 24 C 8.339380 6.828930 6.607430 6.601069 6.881214 25 C 7.372651 5.635469 5.354676 5.241006 5.571215 26 C 3.312734 2.514789 1.525448 2.537097 3.000097 27 C 3.714733 3.580270 2.535294 3.621697 3.665548 28 C 4.381196 4.715811 3.805695 4.765109 4.657545 29 C 4.703033 5.072918 4.347159 5.118547 5.098358 30 C 4.386480 4.384754 3.844005 4.416999 4.641249 31 C 3.696645 3.103813 2.557418 3.121889 3.619741 32 H 3.128812 4.457660 5.221272 6.625655 7.626162 33 H 1.080463 2.866002 3.582475 4.881409 5.917503 34 H 4.338362 2.647770 1.931233 2.503912 3.102226 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154697 5.766952 5.886561 4.952449 5.664195 37 H 8.592830 6.547687 6.816043 6.306843 7.048669 38 H 10.053752 8.333343 8.554989 8.272090 8.869207 39 H 8.586431 7.286736 6.950446 7.077779 7.223691 40 H 6.827722 5.151604 4.641312 4.617609 4.798618 41 H 3.987655 3.823204 2.730369 3.865653 3.818627 42 H 5.533646 6.119654 5.429922 6.168927 6.062172 43 H 5.039560 5.061269 4.689257 5.087833 5.352315 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054654 4.216480 2.778105 2.167473 1.091062 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884434 4.246135 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718311 3.028611 2.501398 3.717469 1.398619 22 C 5.973412 4.403440 3.772190 2.452457 2.418862 23 C 6.320691 5.198005 4.267213 1.434612 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486608 3.719396 1.397762 26 C 3.869807 6.254685 5.767871 10.308141 6.777411 27 C 4.880027 7.248857 6.573117 10.558000 7.394240 28 C 6.129725 8.535385 7.921593 11.895708 8.771852 29 C 6.575766 8.987852 8.559757 12.934516 9.560392 30 C 5.868087 8.212968 7.964354 12.740879 9.099210 31 C 4.528523 6.854987 6.612105 11.494072 7.768918 32 H 6.749543 7.925224 7.022352 8.811732 7.094475 33 H 5.745170 7.656525 7.228625 11.258715 8.076341 34 H 2.469004 4.220072 3.205839 7.110685 3.805756 35 H 2.119847 4.263609 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821465 2.743588 2.723887 4.582664 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182477 5.870403 4.631770 2.672966 3.401105 40 H 3.779349 4.020156 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805958 6.940206 42 H 7.639349 10.053361 9.635626 13.953608 10.630649 43 H 6.506934 8.764947 8.657313 13.625834 9.867033 44 H 3.398049 5.168761 5.020369 9.876427 6.134004 45 H 2.560496 3.945742 3.543678 8.122167 4.482047 46 H 2.769921 4.798410 4.201914 8.595167 5.103454 47 H 2.685977 4.466588 4.389346 9.435848 5.581474 48 H 3.436686 5.699922 5.408045 10.257085 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040895 9.082715 9.042492 7.942158 6.732844 27 C 8.717577 9.627870 9.390112 8.176981 7.091301 28 C 10.097751 11.009890 10.750476 9.516802 8.453492 29 C 10.848411 11.859585 11.726867 10.548803 9.404985 30 C 10.320809 11.430467 11.459398 10.376076 9.145197 31 C 8.966018 10.097973 10.185439 9.152735 7.891728 32 H 7.855120 8.292060 8.021471 7.269455 6.775261 33 H 9.084473 10.038634 10.092049 9.194120 8.147770 34 H 5.126707 6.014282 5.856839 4.743277 3.560551 35 H 6.797676 8.066559 8.396307 7.543776 6.170809 36 H 2.929199 4.245971 5.260070 5.268876 4.273233 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282440 9.078466 8.709053 7.443286 6.458505 42 H 11.925466 12.926081 12.765316 11.567002 10.444364 43 H 11.040939 12.202740 12.315655 11.279322 10.015981 44 H 7.088909 8.242561 8.555253 7.784632 6.554407 45 H 5.413236 6.510746 6.810521 6.097424 4.912175 46 H 6.457245 7.444821 7.323595 6.168197 4.937888 47 H 6.777359 7.933148 8.086279 7.122006 5.809901 48 H 7.837633 8.941624 8.944116 7.835738 6.553163 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649885 6.484461 7.252506 7.258336 33 H 3.142406 3.628100 4.034515 4.052579 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759141 4.034346 4.986157 5.041294 4.089307 36 H 7.308591 8.324095 9.605183 10.027067 9.207983 37 H 8.336804 9.153524 10.518910 11.155220 10.503604 38 H 10.057921 10.648527 12.032129 12.851665 12.376149 39 H 8.168910 8.220483 9.508694 10.633691 10.601933 40 H 5.918601 6.161046 7.501573 8.503041 8.335595 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955996 4.024025 45 H 3.460243 4.489877 5.708540 6.125554 5.417831 46 H 3.319337 3.650767 4.733182 5.439851 5.223316 47 H 4.010576 4.727229 5.639682 5.964334 5.413317 48 H 2.673700 3.195872 3.932204 4.244273 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949145 4.921900 0.000000 35 H 2.822888 7.125385 4.809192 3.502663 0.000000 36 H 7.853009 8.730441 8.587262 5.259492 5.208006 37 H 9.127592 8.313443 9.264083 5.654012 6.806368 38 H 11.028572 9.041786 10.877269 7.036084 8.933870 39 H 9.453536 7.322007 9.464199 5.025981 8.083249 40 H 7.140078 6.421706 7.561867 2.777185 5.630804 41 H 3.363076 5.298592 4.172502 3.177007 4.518752 42 H 3.383904 8.037438 4.816950 6.932151 6.048094 43 H 2.131886 8.047869 4.133097 6.555889 4.557089 44 H 2.787654 5.156051 2.701674 3.637428 2.575940 45 H 4.093571 4.586326 3.795191 2.552133 3.022851 46 H 4.244919 7.387758 6.231215 2.675504 3.059592 47 H 4.434743 8.578295 6.847063 3.910601 2.518631 48 H 3.076743 7.890723 5.746378 3.774044 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317751 0.000000 38 H 4.710033 2.458078 0.000000 39 H 6.280592 4.949823 4.294459 0.000000 40 H 4.741469 4.290158 4.949890 2.472455 0.000000 41 H 8.230987 8.829775 10.121349 7.384094 5.482580 42 H 11.088490 12.237612 13.923252 11.611243 9.522314 43 H 9.710550 11.139527 13.116372 11.558384 9.249114 44 H 6.064533 7.097482 9.047518 8.299557 6.114900 45 H 4.854231 5.511537 7.326990 6.669366 4.602991 46 H 5.806723 6.889499 8.470131 6.394028 4.056471 47 H 5.354225 6.961466 8.863256 7.540213 5.150360 48 H 6.693299 8.112037 9.929964 8.103264 5.716614 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491740 6.394779 6.057142 4.763914 4.402874 47 H 4.895611 6.878817 5.992313 4.923306 4.823437 48 H 3.557415 5.140411 4.555972 4.423724 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982347500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.33D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3180 452. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000463 -0.000000505 2 9 0.000000109 0.000000050 -0.000000065 3 9 0.000000667 0.000000832 0.000000343 4 8 0.000000187 0.000000177 0.000000098 5 7 -0.000000222 0.000000271 0.000000388 6 7 -0.000000294 0.000000086 0.000000554 7 7 -0.000000320 0.000000382 0.000000729 8 7 -0.000000109 -0.000000200 -0.000000207 9 7 -0.000000468 -0.000000330 -0.000000094 10 6 -0.000000381 0.000000253 0.000000763 11 6 -0.000000331 0.000000172 0.000000547 12 6 -0.000000154 -0.000000031 0.000000125 13 6 0.000000037 0.000000117 0.000000032 14 6 0.000000183 -0.000000014 -0.000000258 15 6 0.000000385 0.000000042 -0.000000387 16 6 0.000000123 -0.000000278 -0.000000310 17 6 -0.000000141 -0.000000582 -0.000000491 18 6 -0.000000092 -0.000000407 -0.000000305 19 6 -0.000000087 -0.000000543 0.000000171 20 6 -0.000000215 -0.000000381 -0.000000295 21 6 -0.000000407 -0.000000575 -0.000000365 22 6 -0.000000618 -0.000000491 -0.000000194 23 6 -0.000000348 -0.000000354 -0.000000197 24 6 -0.000000135 -0.000000161 -0.000000310 25 6 -0.000000120 -0.000000156 -0.000000171 26 6 0.000000264 0.000000266 0.000000095 27 6 0.000000393 0.000000474 0.000000209 28 6 0.000000458 0.000000665 0.000000303 29 6 0.000000520 0.000000605 0.000000190 30 6 0.000000353 0.000000409 0.000000129 31 6 0.000000218 0.000000259 0.000000056 32 1 -0.000000439 0.000000321 0.000000859 33 1 -0.000000142 0.000000297 0.000000567 34 1 0.000000083 0.000000087 0.000000004 35 1 0.000000120 -0.000000120 -0.000000273 36 1 -0.000000301 -0.000000717 -0.000000584 37 1 -0.000000464 -0.000000728 -0.000000358 38 1 -0.000000566 -0.000000716 -0.000000222 39 1 0.000000013 -0.000000071 -0.000000030 40 1 0.000000073 -0.000000068 -0.000000108 41 1 0.000000384 0.000000529 0.000000233 42 1 0.000000594 0.000000740 0.000000279 43 1 0.000000340 0.000000366 0.000000082 44 1 -0.000000190 -0.000000073 0.000000137 45 1 -0.000000265 -0.000000145 0.000000100 46 1 0.000000475 0.000000123 -0.000000332 47 1 0.000000470 -0.000000070 -0.000000572 48 1 0.000000526 0.000000152 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000032 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 88 DE= 1.46D-11 DEPred=-1.80D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00290 0.00331 0.00440 0.00791 Eigenvalues --- 0.01012 0.01097 0.01438 0.01580 0.01664 Eigenvalues --- 0.01827 0.01944 0.02015 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02253 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02324 0.02335 0.02498 Eigenvalues --- 0.02540 0.02744 0.03090 0.03314 0.03665 Eigenvalues --- 0.04330 0.04763 0.05002 0.05138 0.05457 Eigenvalues --- 0.05574 0.05650 0.06010 0.06596 0.06818 Eigenvalues --- 0.07343 0.08295 0.09043 0.09532 0.12716 Eigenvalues --- 0.15517 0.15742 0.15867 0.15962 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16045 0.16680 0.17340 0.17730 Eigenvalues --- 0.19204 0.19402 0.21286 0.22029 0.22293 Eigenvalues --- 0.22796 0.23107 0.23359 0.23613 0.23801 Eigenvalues --- 0.24075 0.24639 0.24933 0.24994 0.25128 Eigenvalues --- 0.25353 0.25497 0.25853 0.26222 0.26949 Eigenvalues --- 0.27984 0.29055 0.29537 0.30437 0.31195 Eigenvalues --- 0.32860 0.33927 0.34177 0.34585 0.34704 Eigenvalues --- 0.34733 0.34955 0.35017 0.35139 0.35476 Eigenvalues --- 0.35533 0.35568 0.35586 0.35591 0.35661 Eigenvalues --- 0.35839 0.35967 0.36074 0.36276 0.37211 Eigenvalues --- 0.39528 0.39802 0.40519 0.42507 0.42839 Eigenvalues --- 0.43432 0.44403 0.46074 0.46102 0.46736 Eigenvalues --- 0.47173 0.47265 0.47436 0.47796 0.48151 Eigenvalues --- 0.48481 0.48899 0.50255 0.51915 0.52435 Eigenvalues --- 0.53090 0.53962 0.55609 0.59724 0.62339 Eigenvalues --- 0.66417 0.77702 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.99801320D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95822806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 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2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 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0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.791187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973621 7.928332 6.666331 2 9 0 -2.012131 10.806845 2.820618 3 9 0 2.347949 9.408370 -0.072966 4 8 0 1.087469 8.426238 4.446927 5 7 0 1.127582 11.186100 5.097251 6 7 0 2.117620 10.906793 5.974736 7 7 0 2.737387 12.579423 4.591095 8 7 0 -0.487008 7.382600 6.488840 9 7 0 3.761046 4.252706 12.000340 10 6 0 3.055578 11.765490 5.631104 11 6 0 1.519766 12.182395 4.282822 12 6 0 -0.105047 10.428601 5.106126 13 6 0 -0.056467 9.192657 4.168624 14 6 0 -1.346566 8.331804 4.367056 15 6 0 -1.353501 7.107213 3.441439 16 6 0 -1.470712 7.876731 5.798018 17 6 0 -2.190339 7.236058 8.031319 18 6 0 -0.870735 7.019008 7.765156 19 6 0 2.981787 4.723949 11.286720 20 6 0 0.123784 6.437846 8.684455 21 6 0 -0.112215 6.381188 10.061855 22 6 0 0.818532 5.818605 10.917112 23 6 0 2.013399 5.306730 10.403145 24 6 0 2.264185 5.366724 9.030195 25 6 0 1.324697 5.928488 8.182360 26 6 0 0.058024 9.654069 2.719147 27 6 0 1.168265 9.311382 1.951949 28 6 0 1.265873 9.754708 0.644588 29 6 0 0.293971 10.539141 0.050133 30 6 0 -0.818772 10.888922 0.804408 31 6 0 -0.913279 10.444050 2.109431 32 1 0 4.001359 11.812138 6.152064 33 1 0 0.892552 12.581589 3.498829 34 1 0 0.947420 8.008165 5.317036 35 1 0 -2.208146 8.960389 4.131996 36 1 0 -2.740256 7.012047 8.932427 37 1 0 -1.024440 6.795891 10.475535 38 1 0 0.629897 5.780507 11.983617 39 1 0 3.191980 4.971184 8.633525 40 1 0 1.514381 5.970771 7.117108 41 1 0 1.950709 8.702602 2.383687 42 1 0 0.410675 10.865260 -0.976104 43 1 0 -1.614034 11.500552 0.395465 44 1 0 -0.927007 11.085907 4.822152 45 1 0 -0.255376 10.104999 6.135538 46 1 0 -0.463305 6.500790 3.615272 47 1 0 -2.237181 6.493030 3.627219 48 1 0 -1.365110 7.414021 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898960 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654688 4.233166 4.794041 0.000000 5 N 5.467626 3.896754 5.601853 2.835730 0.000000 6 N 5.938878 5.197431 6.234823 3.090075 1.352097 7 N 7.652115 5.369780 5.653380 4.471237 2.188382 8 N 2.551974 5.244740 7.429537 2.781648 4.360049 9 N 9.344390 12.670975 13.203880 9.034403 10.132113 10 C 7.221268 5.873628 6.212340 4.052941 2.082753 11 C 6.630889 4.062570 5.230104 3.784511 1.345253 12 C 4.112700 3.000597 5.820744 2.422003 1.446810 13 C 4.043123 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993372 5.875563 2.437176 3.847285 15 C 3.701210 3.808739 5.598848 2.951130 5.053197 16 C 1.736481 4.212316 7.169138 2.944774 4.265457 17 C 1.719293 6.319311 9.539101 5.000842 5.934660 18 C 2.540948 6.332373 8.803700 4.101890 5.336257 19 C 8.190418 11.559226 12.303984 8.004883 9.138216 20 C 3.986012 7.618062 9.511222 4.779020 6.035027 21 C 4.702221 8.696644 10.859596 6.094988 7.019370 22 C 6.074580 9.922117 11.662219 6.981073 7.923149 23 C 6.760691 10.195630 11.255411 6.787136 7.968950 24 C 6.291606 9.297346 9.960395 5.634858 7.115128 25 C 4.977275 7.980042 9.017042 4.499833 6.099118 26 C 5.267760 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648570 3.661850 28 C 7.587512 4.072764 1.343772 4.031680 4.679125 29 C 7.827359 3.614604 2.347897 4.942246 5.156245 30 C 6.911628 2.344343 3.604156 4.792339 4.722829 31 C 5.598141 1.358265 4.058460 3.679462 3.693619 32 H 7.999923 6.947748 6.874799 4.781481 3.124604 33 H 6.828848 3.470860 4.994518 4.266594 2.134850 34 H 4.147473 4.777411 5.742315 0.975443 3.190617 35 H 2.841469 2.273221 6.216140 3.353443 4.124632 36 H 2.455449 7.230828 10.617406 6.063920 6.862322 37 H 4.426259 8.698336 11.378442 6.592595 7.268499 38 H 6.772889 10.779839 12.707253 8.000684 8.768703 39 H 7.115421 9.743079 9.808363 5.821852 7.442590 40 H 4.917053 7.367749 8.013058 3.652593 5.606165 41 H 6.571877 4.508087 2.586707 2.253557 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123932 43 H 7.343908 2.553640 4.504882 5.758808 5.451801 44 H 4.190454 2.293798 6.123859 3.357491 2.075344 45 H 3.522567 3.816735 6.768169 2.733657 2.039459 46 H 4.201015 4.644615 5.473598 2.608429 5.165202 47 H 3.440732 4.394343 6.573735 3.932240 5.958819 48 H 4.593736 3.480182 4.883794 3.354574 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412292 6.403524 0.000000 9 N 9.126097 11.192811 7.630127 0.000000 10 C 1.317273 1.358438 5.700469 9.874552 0.000000 11 C 2.201627 1.317294 5.650812 11.289969 2.085760 12 C 2.433804 3.601489 3.366885 10.030880 3.471660 13 C 3.305595 4.410702 2.974066 10.015603 4.294548 14 C 4.606060 5.896706 2.478264 10.049566 5.724238 15 C 5.736121 6.928359 3.180141 10.371190 6.777474 16 C 4.699854 6.424957 1.299644 8.886713 5.969724 17 C 6.021822 8.041715 2.302619 7.750644 7.334605 18 C 5.220225 7.349247 1.381459 6.858761 6.519141 19 C 8.197043 10.324708 6.490040 1.156965 9.031873 20 C 5.593697 7.829782 2.467053 5.385128 6.804569 21 C 6.492904 8.744573 3.729575 4.826004 7.658797 22 C 7.211406 9.455642 4.874435 3.504826 8.265089 23 C 7.140195 9.337888 5.087539 2.591577 8.097783 24 C 6.328482 8.482486 4.253388 3.507619 7.288644 25 C 5.503259 7.689462 2.874844 4.829183 6.601170 26 C 4.050939 4.386442 4.434773 11.359033 4.682192 27 C 4.430511 4.484120 5.200337 11.544821 4.808407 28 C 5.519352 5.071418 6.546355 12.862776 5.666712 29 C 6.209813 5.545572 7.213225 13.940851 6.346467 30 C 5.946007 5.462880 6.687086 13.797210 6.251076 31 C 4.933665 4.903655 5.360354 12.570287 5.468108 32 H 2.097515 2.150112 6.315034 9.560601 1.080776 33 H 3.230457 2.143937 6.154091 12.242314 3.145044 34 H 3.194368 4.962598 1.955003 8.166181 4.319776 35 H 5.088854 6.145444 3.317596 10.940949 6.150017 36 H 6.893181 8.935738 3.344482 7.700194 8.190583 37 H 6.857788 9.067923 4.065317 5.629715 8.050588 38 H 8.037336 10.262366 5.831531 3.484042 9.058607 39 H 6.592030 8.627468 4.893828 3.489340 7.429383 40 H 5.102276 7.179886 2.528545 5.643156 6.177561 41 H 4.216865 4.530039 4.953499 10.749833 4.598667 42 H 7.157483 6.272611 8.286142 14.944530 7.173641 43 H 6.738402 6.140207 7.440224 14.700200 7.020498 44 H 3.260411 3.963806 4.084841 10.963433 4.120342 45 H 2.509948 4.179080 2.754983 9.207437 3.738195 46 H 5.625043 6.938764 3.005918 9.654449 6.645539 47 H 6.629965 7.919568 3.470348 10.540728 7.734836 48 H 6.094970 6.952549 4.187795 11.337908 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801042 2.546401 1.563586 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527186 1.506703 2.481805 17 C 7.230654 4.805989 4.827225 3.916559 4.667322 18 C 6.670960 4.391133 4.280517 3.673817 4.351479 19 C 10.335400 8.959428 8.936869 8.923733 9.274864 20 C 7.370412 5.364972 5.292844 4.938516 5.488136 21 C 8.349525 6.398504 6.529749 6.144856 6.774792 22 C 9.219727 7.474800 7.595521 7.342143 7.890749 23 C 9.218286 7.666798 7.632432 7.541539 7.939968 24 C 8.339369 6.828922 6.607425 6.601067 6.881217 25 C 7.372639 5.635460 5.354670 5.241004 5.571218 26 C 3.312733 2.514789 1.525449 2.537097 3.000097 27 C 3.714732 3.580270 2.535294 3.621697 3.665548 28 C 4.381195 4.715811 3.805695 4.765109 4.657545 29 C 4.703032 5.072918 4.347160 5.118547 5.098358 30 C 4.386478 4.384755 3.844005 4.416999 4.641249 31 C 3.696644 3.103813 2.557418 3.121889 3.619740 32 H 3.128812 4.457660 5.221271 6.625654 7.626161 33 H 1.080463 2.866002 3.582475 4.881408 5.917503 34 H 4.338361 2.647770 1.931233 2.503913 3.102227 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154699 5.766953 5.886561 4.952448 5.664194 37 H 8.592852 6.547704 6.816053 6.306846 7.048667 38 H 10.053769 8.333354 8.554996 8.272093 8.869206 39 H 8.586412 7.286723 6.950437 7.077776 7.223695 40 H 6.827699 5.151587 4.641300 4.617605 4.798623 41 H 3.987654 3.823203 2.730369 3.865653 3.818627 42 H 5.533645 6.119654 5.429922 6.168927 6.062172 43 H 5.039559 5.061270 4.689257 5.087833 5.352314 44 H 2.734933 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731748 4.177412 46 H 6.054653 4.216479 2.778104 2.167473 1.091062 47 H 6.849331 4.714009 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540448 4.933046 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397762 26 C 3.869807 6.254685 5.767872 10.308141 6.777412 27 C 4.880027 7.248857 6.573118 10.557999 7.394240 28 C 6.129725 8.535385 7.921593 11.895708 8.771852 29 C 6.575767 8.987852 8.559758 12.934516 9.560392 30 C 5.868088 8.212969 7.964355 12.740879 9.099210 31 C 4.528523 6.854987 6.612106 11.494073 7.768919 32 H 6.749543 7.925227 7.022354 8.811733 7.094477 33 H 5.745170 7.656526 7.228627 11.258715 8.076342 34 H 2.469004 4.220072 3.205840 7.110685 3.805757 35 H 2.119846 4.263608 4.330991 9.801678 5.703157 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821467 2.743585 2.723887 4.582664 2.157448 38 H 6.860638 5.068827 4.645556 2.670836 3.401869 39 H 6.182475 5.870405 4.631770 2.672967 3.401105 40 H 3.779347 4.020159 2.684687 4.592767 2.146740 41 H 4.903656 7.155053 6.305176 9.805957 6.940205 42 H 7.639349 10.053361 9.635627 13.953608 10.630649 43 H 6.506934 8.764948 8.657314 13.625834 9.867034 44 H 3.398049 5.168762 5.020369 9.876427 6.134005 45 H 2.560496 3.945743 3.543679 8.122167 4.482048 46 H 2.769921 4.798410 4.201915 8.595169 5.103454 47 H 2.685977 4.466586 4.389345 9.435848 5.581473 48 H 3.436686 5.699921 5.408046 10.257087 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040901 9.082719 9.042492 7.942153 6.732838 27 C 8.717582 9.627874 9.390112 8.176976 7.091295 28 C 10.097755 11.009894 10.750476 9.516797 8.453486 29 C 10.848416 11.859590 11.726867 10.548799 9.404980 30 C 10.320814 11.430471 11.459398 10.376072 9.145193 31 C 8.966024 10.097978 10.185440 9.152731 7.891724 32 H 7.855136 8.292075 8.021472 7.269441 6.775246 33 H 9.084483 10.038644 10.092049 9.194111 8.147759 34 H 5.126712 6.014286 5.856839 4.743272 3.560544 35 H 6.797678 8.066560 8.396307 7.543774 6.170807 36 H 2.929196 4.245969 5.260072 5.268879 4.273237 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282444 9.078470 8.709052 7.443280 6.458500 42 H 11.925471 12.926085 12.765316 11.566997 10.444359 43 H 11.040944 12.202744 12.315655 11.279317 10.015977 44 H 7.088917 8.242567 8.555253 7.784625 6.554399 45 H 5.413245 6.510753 6.810521 6.097416 4.912165 46 H 6.457244 7.444821 7.323596 6.168201 4.937892 47 H 6.777354 7.933144 8.086279 7.122009 5.809905 48 H 7.837633 8.941624 8.944117 7.835741 6.553165 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484457 7.252504 7.258334 33 H 3.142406 3.628100 4.034515 4.052579 3.612984 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759141 4.034347 4.986157 5.041295 4.089308 36 H 7.308591 8.324095 9.605183 10.027067 9.207983 37 H 8.336814 9.153533 10.518918 11.155229 10.503614 38 H 10.057928 10.648534 12.032136 12.851672 12.376156 39 H 8.168901 8.220474 9.508685 10.633683 10.601925 40 H 5.918591 6.161034 7.501563 8.503031 8.335586 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902331 4.955997 4.024026 45 H 3.460243 4.489877 5.708540 6.125554 5.417831 46 H 3.319336 3.650766 4.733181 5.439849 5.223315 47 H 4.010577 4.727229 5.639682 5.964334 5.413318 48 H 2.673700 3.195873 3.932205 4.244273 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949144 4.921900 0.000000 35 H 2.822888 7.125384 4.809191 3.502663 0.000000 36 H 7.853010 8.730445 8.587263 5.259492 5.208005 37 H 9.127602 8.313470 9.264103 5.654021 6.806372 38 H 11.028579 9.041810 10.877285 7.036091 8.933873 39 H 9.453528 7.321979 9.464182 5.025972 8.083246 40 H 7.140068 6.421676 7.561847 2.777170 5.630800 41 H 3.363077 5.298589 4.172503 3.177007 4.518752 42 H 3.383904 8.037436 4.816951 6.932150 6.048095 43 H 2.131886 8.047867 4.133096 6.555889 4.557089 44 H 2.787655 5.156051 2.701674 3.637428 2.575939 45 H 4.093571 4.586326 3.795191 2.552132 3.022850 46 H 4.244918 7.387757 6.231214 2.675504 3.059592 47 H 4.434744 8.578294 6.847062 3.910601 2.518631 48 H 3.076743 7.890723 5.746378 3.774045 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317743 0.000000 38 H 4.710030 2.458077 0.000000 39 H 6.280596 4.949823 4.294460 0.000000 40 H 4.741474 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829783 10.121355 7.384085 5.482569 42 H 11.088490 12.237621 13.923259 11.611234 9.522304 43 H 9.710550 11.139537 13.116379 11.558376 9.249105 44 H 6.064534 7.097497 9.047529 8.299545 6.114884 45 H 4.854232 5.511554 7.327002 6.669352 4.602973 46 H 5.806723 6.889497 8.470129 6.394033 4.056478 47 H 5.354223 6.961458 8.863251 7.540219 5.150369 48 H 6.693298 8.112036 9.929963 8.103267 5.716618 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954650 4.498833 0.000000 45 H 4.572736 7.183111 6.061515 1.771511 0.000000 46 H 3.491739 6.394777 6.057141 4.763914 4.402874 47 H 4.895611 6.878817 5.992314 4.923306 4.823436 48 H 3.557416 5.140411 4.555972 4.423724 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982460923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 -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 3.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000000559 -0.000000497 2 9 0.000000089 0.000000052 -0.000000019 3 9 0.000000605 0.000000853 0.000000393 4 8 0.000000122 0.000000213 0.000000080 5 7 -0.000000338 0.000000017 0.000000399 6 7 -0.000000310 0.000000139 0.000000586 7 7 -0.000000351 0.000000252 0.000000869 8 7 0.000000084 -0.000000149 -0.000000313 9 7 -0.000000385 -0.000000366 -0.000000013 10 6 -0.000000355 0.000000393 0.000000582 11 6 -0.000000036 0.000000405 0.000000564 12 6 -0.000000206 -0.000000034 0.000000174 13 6 0.000000121 0.000000074 0.000000009 14 6 0.000000156 -0.000000073 -0.000000221 15 6 0.000000449 0.000000055 -0.000000377 16 6 -0.000000046 -0.000000179 -0.000000364 17 6 -0.000000290 -0.000000572 -0.000000465 18 6 -0.000000242 -0.000000383 -0.000000290 19 6 -0.000000459 -0.000000334 -0.000000177 20 6 -0.000000190 -0.000000403 -0.000000206 21 6 -0.000000354 -0.000000581 -0.000000235 22 6 -0.000000336 -0.000000597 -0.000000277 23 6 -0.000000324 -0.000000362 -0.000000135 24 6 -0.000000099 -0.000000229 0.000000023 25 6 -0.000000053 -0.000000234 -0.000000165 26 6 0.000000219 0.000000288 0.000000113 27 6 0.000000387 0.000000490 0.000000172 28 6 0.000000520 0.000000653 0.000000198 29 6 0.000000498 0.000000604 0.000000265 30 6 0.000000376 0.000000403 0.000000100 31 6 0.000000237 0.000000256 0.000000015 32 1 -0.000000483 0.000000301 0.000000853 33 1 -0.000000218 0.000000267 0.000000509 34 1 0.000000067 0.000000067 0.000000048 35 1 0.000000141 -0.000000128 -0.000000295 36 1 -0.000000280 -0.000000739 -0.000000592 37 1 -0.000000478 -0.000000705 -0.000000395 38 1 -0.000000553 -0.000000701 -0.000000305 39 1 -0.000000060 -0.000000047 -0.000000021 40 1 0.000000046 -0.000000061 -0.000000182 41 1 0.000000395 0.000000508 0.000000237 42 1 0.000000599 0.000000737 0.000000282 43 1 0.000000360 0.000000364 0.000000083 44 1 -0.000000201 -0.000000040 0.000000113 45 1 -0.000000249 -0.000000148 0.000000126 46 1 0.000000457 0.000000120 -0.000000338 47 1 0.000000453 -0.000000069 -0.000000567 48 1 0.000000524 0.000000180 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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 89 DE= -2.41D-11 DEPred=-1.79D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00292 0.00332 0.00442 0.00791 Eigenvalues --- 0.01010 0.01098 0.01438 0.01596 0.01672 Eigenvalues --- 0.01827 0.01944 0.02012 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02221 0.02226 0.02232 Eigenvalues --- 0.02239 0.02246 0.02253 0.02264 0.02277 Eigenvalues --- 0.02296 0.02302 0.02326 0.02337 0.02499 Eigenvalues --- 0.02542 0.02752 0.03087 0.03315 0.03664 Eigenvalues --- 0.04348 0.04759 0.04991 0.05139 0.05461 Eigenvalues --- 0.05573 0.05648 0.06007 0.06589 0.06841 Eigenvalues --- 0.07359 0.08294 0.09048 0.09536 0.12716 Eigenvalues --- 0.15502 0.15754 0.15868 0.15976 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16021 0.16045 0.16684 0.17363 0.17724 Eigenvalues --- 0.19208 0.19393 0.21291 0.22028 0.22316 Eigenvalues --- 0.22852 0.23124 0.23360 0.23622 0.23782 Eigenvalues --- 0.24083 0.24639 0.24939 0.24995 0.25124 Eigenvalues --- 0.25356 0.25478 0.25853 0.26231 0.27106 Eigenvalues --- 0.27964 0.29054 0.29531 0.30448 0.31175 Eigenvalues --- 0.32860 0.33934 0.34180 0.34584 0.34729 Eigenvalues --- 0.34735 0.34953 0.35020 0.35133 0.35476 Eigenvalues --- 0.35533 0.35567 0.35590 0.35600 0.35661 Eigenvalues --- 0.35844 0.35962 0.36074 0.36273 0.37223 Eigenvalues --- 0.39507 0.39776 0.40626 0.42581 0.42848 Eigenvalues --- 0.43436 0.44376 0.46096 0.46164 0.46734 Eigenvalues --- 0.47155 0.47276 0.47430 0.47870 0.48161 Eigenvalues --- 0.48499 0.48939 0.50283 0.51912 0.52439 Eigenvalues --- 0.53089 0.53957 0.55607 0.59759 0.62323 Eigenvalues --- 0.66464 0.76921 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.85209047D-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= 2.23285999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 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0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00000 0.00000 -3.11111 D13 0.03751 -0.00000 0.00000 -0.00000 -0.00000 0.03751 D14 -1.57937 -0.00000 0.00000 -0.00001 -0.00001 -1.57937 D15 2.56105 -0.00000 0.00000 -0.00001 -0.00001 2.56105 D16 0.51957 -0.00000 0.00000 -0.00001 -0.00001 0.51956 D17 1.52508 -0.00000 0.00000 -0.00001 -0.00001 1.52508 D18 -0.61768 -0.00000 0.00000 -0.00001 -0.00001 -0.61769 D19 -2.65917 -0.00000 0.00000 -0.00001 -0.00001 -2.65917 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D25 3.13718 0.00000 0.00000 0.00000 0.00000 3.13718 D26 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D27 -3.12039 -0.00000 0.00000 0.00000 0.00000 -3.12039 D28 0.01212 0.00000 0.00000 0.00000 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-0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.060045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973628 7.928307 6.666321 2 9 0 -2.012130 10.806851 2.820623 3 9 0 2.347944 9.408374 -0.072969 4 8 0 1.087466 8.426234 4.446924 5 7 0 1.127585 11.186091 5.097257 6 7 0 2.117617 10.906783 5.974747 7 7 0 2.737398 12.579407 4.591105 8 7 0 -0.487008 7.382601 6.488837 9 7 0 3.761054 4.252735 12.000347 10 6 0 3.055581 11.765475 5.631118 11 6 0 1.519777 12.182383 4.282828 12 6 0 -0.105047 10.428597 5.106128 13 6 0 -0.056469 9.192655 4.168623 14 6 0 -1.346569 8.331803 4.367053 15 6 0 -1.353506 7.107216 3.441432 16 6 0 -1.470715 7.876725 5.798013 17 6 0 -2.190344 7.236035 8.031310 18 6 0 -0.870737 7.019001 7.765151 19 6 0 2.981793 4.723972 11.286724 20 6 0 0.123784 6.437846 8.684452 21 6 0 -0.112210 6.381204 10.061853 22 6 0 0.818540 5.818628 10.917113 23 6 0 2.013403 5.306745 10.403147 24 6 0 2.264185 5.366723 9.030195 25 6 0 1.324695 5.928480 8.182358 26 6 0 0.058022 9.654070 2.719147 27 6 0 1.168261 9.311383 1.951947 28 6 0 1.265869 9.754712 0.644588 29 6 0 0.293969 10.539149 0.050135 30 6 0 -0.818773 10.888931 0.804412 31 6 0 -0.913279 10.444055 2.109434 32 1 0 4.001360 11.812119 6.152082 33 1 0 0.892569 12.581578 3.498830 34 1 0 0.947418 8.008162 5.317034 35 1 0 -2.208148 8.960390 4.131996 36 1 0 -2.740262 7.012015 8.932415 37 1 0 -1.024432 6.795914 10.475532 38 1 0 0.629909 5.780543 11.983619 39 1 0 3.191976 4.971177 8.633526 40 1 0 1.514374 5.970753 7.117105 41 1 0 1.950705 8.702599 2.383682 42 1 0 0.410673 10.865271 -0.976101 43 1 0 -1.614033 11.500564 0.395471 44 1 0 -0.927004 11.085906 4.822154 45 1 0 -0.255378 10.104993 6.135539 46 1 0 -0.463311 6.500791 3.615261 47 1 0 -2.237187 6.493033 3.627210 48 1 0 -1.365116 7.414028 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898968 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654690 4.233165 4.794041 0.000000 5 N 5.467638 3.896755 5.601856 2.835728 0.000000 6 N 5.938886 5.197432 6.234833 3.090077 1.352097 7 N 7.652129 5.369784 5.653381 4.471232 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360039 9 N 9.344389 12.670967 13.203880 9.034399 10.132089 10 C 7.221278 5.873631 6.212349 4.052940 2.082753 11 C 6.630904 4.062573 5.230100 3.784505 1.345254 12 C 4.112713 3.000595 5.820744 2.422003 1.446810 13 C 4.043128 2.871819 4.880455 1.404792 2.497626 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701202 3.808739 5.598846 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265457 17 C 1.719293 6.319315 9.539101 5.000843 5.934666 18 C 2.540948 6.332373 8.803700 4.101889 5.336253 19 C 8.190417 11.559220 12.303984 8.004879 9.138193 20 C 3.986012 7.618059 9.511222 4.779018 6.035016 21 C 4.702221 8.696635 10.859592 6.094982 7.019348 22 C 6.074580 9.922108 11.662215 6.981066 7.923125 23 C 6.760690 10.195624 11.255411 6.787132 7.968931 24 C 6.291605 9.297346 9.960399 5.634860 7.115118 25 C 4.977274 7.980044 9.017046 4.499835 6.099112 26 C 5.267764 2.371651 3.619395 2.356385 3.024312 27 C 6.425999 3.620209 2.345494 2.648571 3.661852 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911633 2.344343 3.604156 4.792339 4.722830 31 C 5.598146 1.358265 4.058460 3.679462 3.693620 32 H 7.999931 6.947751 6.874812 4.781481 3.124603 33 H 6.828866 3.470864 4.994506 4.266586 2.134850 34 H 4.147475 4.777411 5.742316 0.975443 3.190611 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455450 7.230834 10.617406 6.063922 6.862332 37 H 4.426260 8.698322 11.378433 6.592585 7.268471 38 H 6.772890 10.779826 12.707246 8.000676 8.768672 39 H 7.115419 9.743082 9.808371 5.821857 7.442584 40 H 4.917051 7.367756 8.013067 3.652602 5.606170 41 H 6.571877 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123934 43 H 7.343914 2.553641 4.504882 5.758809 5.451803 44 H 4.190472 2.293795 6.123857 3.357491 2.075345 45 H 3.522581 3.816733 6.768171 2.733658 2.039458 46 H 4.201007 4.644614 5.473594 2.608429 5.165201 47 H 3.440719 4.394344 6.573733 3.932241 5.958819 48 H 4.593728 3.480181 4.883792 3.354575 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403513 0.000000 9 N 9.126066 11.192774 7.630127 0.000000 10 C 1.317273 1.358438 5.700456 9.874514 0.000000 11 C 2.201627 1.317294 5.650803 11.289940 2.085760 12 C 2.433803 3.601489 3.366879 10.030866 3.471660 13 C 3.305597 4.410700 2.974063 10.015597 4.294549 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736122 6.928357 3.180147 10.371201 6.777474 16 C 4.699853 6.424956 1.299645 8.886712 5.969722 17 C 6.021824 8.041721 2.302619 7.750643 7.334608 18 C 5.220216 7.349240 1.381459 6.858761 6.519132 19 C 8.197015 10.324675 6.490040 1.156965 9.031837 20 C 5.593681 7.829766 2.467054 5.385128 6.804550 21 C 6.492875 8.744545 3.729573 4.826003 7.658765 22 C 7.211374 9.455609 4.874433 3.504826 8.265052 23 C 7.140169 9.337859 5.087539 2.591577 8.097752 24 C 6.328468 8.482468 4.253390 3.507619 7.288625 25 C 5.503251 7.689451 2.874847 4.829183 6.601159 26 C 4.050945 4.386443 4.434771 11.359029 4.682197 27 C 4.430519 4.484120 5.200335 11.544818 4.808414 28 C 5.519360 5.071420 6.546354 12.862774 5.666720 29 C 6.209820 5.545575 7.213224 13.940848 6.346475 30 C 5.946012 5.462884 6.687085 13.797205 6.251083 31 C 4.933669 4.903658 5.360352 12.570282 5.468113 32 H 2.097514 2.150111 6.315020 9.560556 1.080776 33 H 3.230456 2.143937 6.154083 12.242288 3.145044 34 H 3.194363 4.962589 1.955001 8.166177 4.319769 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893186 8.935748 3.344482 7.700191 8.190588 37 H 6.857753 9.067890 4.065312 5.629715 8.050552 38 H 8.037298 10.262325 5.831528 3.484041 9.058563 39 H 6.592023 8.627454 4.893831 3.489340 7.429370 40 H 5.102282 7.179887 2.528550 5.643156 6.177563 41 H 4.216874 4.530038 4.953497 10.749832 4.598673 42 H 7.157490 6.272615 8.286141 14.944527 7.173650 43 H 6.738406 6.140212 7.440223 14.700195 7.020504 44 H 3.260410 3.963807 4.084837 10.963419 4.120342 45 H 2.509946 4.179080 2.754976 9.207422 3.738193 46 H 5.625045 6.938760 3.005926 9.654464 6.645538 47 H 6.629965 7.919567 3.470356 10.540743 7.734836 48 H 6.094973 6.952547 4.187800 11.337919 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975871 2.527187 1.506703 2.481805 17 C 7.230662 4.805997 4.827228 3.916560 4.667319 18 C 6.670956 4.391131 4.280516 3.673817 4.351482 19 C 10.335374 8.959415 8.936864 8.923733 9.274874 20 C 7.370400 5.364966 5.292842 4.938516 5.488142 21 C 8.349503 6.398489 6.529742 6.144854 6.774798 22 C 9.219700 7.474783 7.595513 7.342141 7.890758 23 C 9.218263 7.666786 7.632428 7.541539 7.939978 24 C 8.339356 6.828919 6.607425 6.601071 6.881226 25 C 7.372631 5.635460 5.354673 5.241008 5.571226 26 C 3.312732 2.514789 1.525449 2.537097 3.000096 27 C 3.714729 3.580271 2.535294 3.621697 3.665546 28 C 4.381192 4.715811 3.805695 4.765108 4.657543 29 C 4.703032 5.072918 4.347159 5.118547 5.098356 30 C 4.386480 4.384754 3.844005 4.416999 4.641248 31 C 3.696645 3.103812 2.557418 3.121889 3.619740 32 H 3.128811 4.457660 5.221272 6.625653 7.626161 33 H 1.080463 2.866002 3.582471 4.881408 5.917499 34 H 4.338352 2.647768 1.931233 2.503914 3.102231 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154710 5.766963 5.886565 4.952449 5.664190 37 H 8.592825 6.547684 6.816041 6.306841 7.048671 38 H 10.053736 8.333334 8.554986 8.272090 8.869214 39 H 8.586403 7.286723 6.950441 7.077782 7.223705 40 H 6.827702 5.151595 4.641309 4.617612 4.798631 41 H 3.987649 3.823205 2.730369 3.865652 3.818624 42 H 5.533645 6.119654 5.429922 6.168927 6.062170 43 H 5.039562 5.061268 4.689257 5.087833 5.352314 44 H 2.734935 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714009 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718311 3.028611 2.501398 3.717470 1.398619 22 C 5.973411 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486608 3.719396 1.397762 26 C 3.869807 6.254687 5.767871 10.308137 6.777410 27 C 4.880027 7.248858 6.573117 10.557997 7.394239 28 C 6.129724 8.535386 7.921592 11.895706 8.771851 29 C 6.575767 8.987854 8.559758 12.934513 9.560391 30 C 5.868088 8.212971 7.964354 12.740875 9.099208 31 C 4.528524 6.854990 6.612105 11.494068 7.768917 32 H 6.749540 7.925228 7.022343 8.811691 7.094455 33 H 5.745171 7.656536 7.228624 11.258691 8.076332 34 H 2.469004 4.220074 3.205839 7.110681 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821463 2.743589 2.723886 4.582665 2.157448 38 H 6.860636 5.068830 4.645556 2.670835 3.401869 39 H 6.182478 5.870402 4.631770 2.672966 3.401105 40 H 3.779351 4.020155 2.684687 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805956 6.940205 42 H 7.639349 10.053362 9.635627 13.953605 10.630648 43 H 6.506935 8.764951 8.657314 13.625829 9.867032 44 H 3.398053 5.168773 5.020370 9.876415 6.134001 45 H 2.560497 3.945752 3.543678 8.122154 4.482041 46 H 2.769921 4.798407 4.201919 8.595183 5.103463 47 H 2.685976 4.466581 4.389349 9.435862 5.581481 48 H 3.436686 5.699919 5.408048 10.257097 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040893 9.082712 9.042489 7.942155 6.732842 27 C 8.717576 9.627868 9.390110 8.176979 7.091299 28 C 10.097750 11.009889 10.750474 9.516801 8.453490 29 C 10.848409 11.859583 11.726865 10.548801 9.404983 30 C 10.320807 11.430463 11.459395 10.376074 9.145196 31 C 8.966016 10.097969 10.185435 9.152732 7.891727 32 H 7.855100 8.292033 8.021435 7.269418 6.775232 33 H 9.084464 10.038621 10.092030 9.194099 8.147753 34 H 5.126706 6.014280 5.856836 4.743273 3.560547 35 H 6.797674 8.066556 8.396306 7.543776 6.170809 36 H 2.929201 4.245972 5.260070 5.268874 4.273232 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282439 9.078465 8.709051 7.443284 6.458503 42 H 11.925465 12.926079 12.765314 11.567000 10.444363 43 H 11.040936 12.202736 12.315651 11.279319 10.015980 44 H 7.088904 8.242553 8.555243 7.784622 6.554400 45 H 5.413229 6.510736 6.810509 6.097412 4.912165 46 H 6.457253 7.444833 7.323609 6.168213 4.937902 47 H 6.777365 7.933157 8.086292 7.122020 5.809914 48 H 7.837638 8.941632 8.944126 7.835751 6.553173 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649891 6.484468 7.252514 7.258342 33 H 3.142400 3.628089 4.034504 4.052571 3.612981 34 H 3.201415 3.615379 4.998360 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308594 8.324096 9.605184 10.027070 9.207987 37 H 8.336802 9.153523 10.518909 11.155218 10.503601 38 H 10.057918 10.648525 12.032128 12.851662 12.376145 39 H 8.168906 8.220481 9.508692 10.633689 10.601931 40 H 5.918600 6.161044 7.501572 8.503040 8.335595 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650763 4.733178 5.439847 5.223313 47 H 4.010576 4.727227 5.639680 5.964333 5.413317 48 H 2.673699 3.195871 3.932203 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949137 4.921891 0.000000 35 H 2.822889 7.125384 4.809194 3.502663 0.000000 36 H 7.853014 8.730448 8.587278 5.259494 5.208006 37 H 9.127589 8.313430 9.264080 5.654011 6.806364 38 H 11.028567 9.041759 10.877257 7.036082 8.933867 39 H 9.453533 7.321963 9.464173 5.025976 8.083250 40 H 7.140077 6.421677 7.561849 2.777180 5.630806 41 H 3.363077 5.298598 4.172491 3.177008 4.518751 42 H 3.383904 8.037447 4.816943 6.932151 6.048095 43 H 2.131886 8.047874 4.133096 6.555889 4.557091 44 H 2.787653 5.156051 2.701678 3.637427 2.575940 45 H 4.093570 4.586324 3.795193 2.552131 3.022848 46 H 4.244917 7.387757 6.231207 2.675510 3.059592 47 H 4.434743 8.578294 6.847060 3.910605 2.518631 48 H 3.076742 7.890725 5.746373 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317755 0.000000 38 H 4.710035 2.458078 0.000000 39 H 6.280590 4.949823 4.294459 0.000000 40 H 4.741467 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829775 10.121348 7.384092 5.482578 42 H 11.088493 12.237610 13.923249 11.611241 9.522313 43 H 9.710555 11.139524 13.116367 11.558381 9.249114 44 H 6.064548 7.097479 9.047510 8.299546 6.114893 45 H 4.854243 5.511533 7.326981 6.669352 4.602982 46 H 5.806719 6.889504 8.470141 6.394046 4.056487 47 H 5.354216 6.961468 8.863264 7.540230 5.150374 48 H 6.693294 8.112039 9.929970 8.103278 5.716627 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394775 6.057140 4.763915 4.402875 47 H 4.895608 6.878816 5.992314 4.923307 4.823436 48 H 3.557414 5.140409 4.555971 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984623474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000026 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 567. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000116 -0.000000431 -0.000000479 2 9 0.000000082 0.000000036 -0.000000071 3 9 0.000000640 0.000000848 0.000000360 4 8 0.000000164 0.000000221 0.000000069 5 7 -0.000000278 0.000000159 0.000000413 6 7 -0.000000272 0.000000109 0.000000432 7 7 -0.000000337 0.000000358 0.000000776 8 7 -0.000000070 -0.000000301 -0.000000255 9 7 -0.000000475 -0.000000364 -0.000000103 10 6 -0.000000355 0.000000264 0.000000795 11 6 -0.000000310 0.000000225 0.000000581 12 6 -0.000000108 0.000000008 0.000000137 13 6 0.000000116 0.000000135 0.000000073 14 6 0.000000176 -0.000000102 -0.000000242 15 6 0.000000397 0.000000053 -0.000000381 16 6 0.000000002 -0.000000237 -0.000000268 17 6 -0.000000150 -0.000000487 -0.000000507 18 6 -0.000000099 -0.000000433 -0.000000329 19 6 -0.000000143 -0.000000467 0.000000123 20 6 -0.000000198 -0.000000371 -0.000000287 21 6 -0.000000394 -0.000000608 -0.000000357 22 6 -0.000000609 -0.000000556 -0.000000236 23 6 -0.000000338 -0.000000379 -0.000000182 24 6 -0.000000125 -0.000000119 -0.000000243 25 6 -0.000000070 -0.000000134 -0.000000173 26 6 0.000000252 0.000000279 0.000000087 27 6 0.000000397 0.000000487 0.000000202 28 6 0.000000503 0.000000646 0.000000300 29 6 0.000000484 0.000000608 0.000000198 30 6 0.000000360 0.000000395 0.000000122 31 6 0.000000253 0.000000254 0.000000052 32 1 -0.000000425 0.000000321 0.000000861 33 1 -0.000000180 0.000000297 0.000000538 34 1 0.000000075 0.000000081 0.000000019 35 1 0.000000109 -0.000000122 -0.000000284 36 1 -0.000000300 -0.000000710 -0.000000573 37 1 -0.000000499 -0.000000780 -0.000000365 38 1 -0.000000592 -0.000000776 -0.000000241 39 1 0.000000023 -0.000000017 -0.000000020 40 1 0.000000091 -0.000000011 -0.000000095 41 1 0.000000386 0.000000542 0.000000245 42 1 0.000000597 0.000000735 0.000000276 43 1 0.000000334 0.000000359 0.000000081 44 1 -0.000000193 -0.000000080 0.000000125 45 1 -0.000000271 -0.000000128 0.000000101 46 1 0.000000466 0.000000125 -0.000000338 47 1 0.000000470 -0.000000075 -0.000000576 48 1 0.000000529 0.000000146 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000071 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 90 DE= -2.32D-11 DEPred=-4.06D-12 R= 5.71D+00 Trust test= 5.71D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00117 0.00273 0.00324 0.00367 0.00792 Eigenvalues --- 0.01011 0.01096 0.01427 0.01608 0.01679 Eigenvalues --- 0.01828 0.01946 0.02025 0.02124 0.02140 Eigenvalues --- 0.02178 0.02190 0.02220 0.02227 0.02232 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02297 0.02301 0.02328 0.02338 0.02501 Eigenvalues --- 0.02544 0.02731 0.03092 0.03319 0.03665 Eigenvalues --- 0.04372 0.04780 0.05146 0.05161 0.05470 Eigenvalues --- 0.05601 0.05680 0.06006 0.06644 0.06908 Eigenvalues --- 0.07370 0.08300 0.09075 0.09559 0.12737 Eigenvalues --- 0.15611 0.15769 0.15879 0.15992 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16020 Eigenvalues --- 0.16022 0.16056 0.16741 0.17549 0.17753 Eigenvalues --- 0.19279 0.19490 0.21275 0.22033 0.22337 Eigenvalues --- 0.22948 0.23152 0.23431 0.23623 0.23914 Eigenvalues --- 0.24112 0.24639 0.24953 0.24997 0.25135 Eigenvalues --- 0.25366 0.25553 0.25857 0.26505 0.27280 Eigenvalues --- 0.28212 0.29139 0.29537 0.30480 0.31203 Eigenvalues --- 0.32880 0.34076 0.34251 0.34586 0.34730 Eigenvalues --- 0.34814 0.34976 0.35083 0.35171 0.35479 Eigenvalues --- 0.35533 0.35568 0.35591 0.35607 0.35671 Eigenvalues --- 0.35877 0.35984 0.36080 0.36335 0.37469 Eigenvalues --- 0.39584 0.39847 0.40690 0.42599 0.42852 Eigenvalues --- 0.43437 0.44420 0.46101 0.46450 0.46739 Eigenvalues --- 0.47195 0.47289 0.47451 0.47908 0.48179 Eigenvalues --- 0.48547 0.49061 0.50449 0.51915 0.52496 Eigenvalues --- 0.53105 0.53984 0.55651 0.59785 0.62340 Eigenvalues --- 0.66760 0.80436 1.30462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.60050016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15849 0.84151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.770538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973627 7.928316 6.666325 2 9 0 -2.012129 10.806851 2.820621 3 9 0 2.347945 9.408368 -0.072968 4 8 0 1.087466 8.426234 4.446925 5 7 0 1.127586 11.186093 5.097254 6 7 0 2.117621 10.906785 5.974741 7 7 0 2.737398 12.579409 4.591097 8 7 0 -0.487009 7.382603 6.488839 9 7 0 3.761053 4.252727 12.000344 10 6 0 3.055584 11.765476 5.631109 11 6 0 1.519776 12.182385 4.282823 12 6 0 -0.105046 10.428599 5.106127 13 6 0 -0.056469 9.192656 4.168624 14 6 0 -1.346570 8.331805 4.367055 15 6 0 -1.353508 7.107217 3.441436 16 6 0 -1.470715 7.876729 5.798016 17 6 0 -2.190343 7.236043 8.031314 18 6 0 -0.870738 7.019004 7.765154 19 6 0 2.981792 4.723966 11.286723 20 6 0 0.123784 6.437847 8.684454 21 6 0 -0.112218 6.381185 10.061853 22 6 0 0.818531 5.818607 10.917112 23 6 0 2.013402 5.306741 10.403147 24 6 0 2.264191 5.366739 9.030197 25 6 0 1.324702 5.928497 8.182361 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168261 9.311380 1.951948 28 6 0 1.265870 9.754708 0.644588 29 6 0 0.293970 10.539145 0.050134 30 6 0 -0.818772 10.888928 0.804411 31 6 0 -0.913279 10.444054 2.109433 32 1 0 4.001364 11.812121 6.152071 33 1 0 0.892566 12.581581 3.498828 34 1 0 0.947418 8.008163 5.317035 35 1 0 -2.208148 8.960393 4.131998 36 1 0 -2.740262 7.012026 8.932419 37 1 0 -1.024447 6.795881 10.475532 38 1 0 0.629894 5.780507 11.983616 39 1 0 3.191989 4.971206 8.633529 40 1 0 1.514387 5.970784 7.117110 41 1 0 1.950705 8.702598 2.383684 42 1 0 0.410674 10.865265 -0.976103 43 1 0 -1.614033 11.500561 0.395469 44 1 0 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6.319315 9.539101 5.000843 5.934666 18 C 2.540948 6.332374 8.803700 4.101890 5.336256 19 C 8.190418 11.559222 12.303982 8.004879 9.138200 20 C 3.986012 7.618061 9.511221 4.779019 6.035020 21 C 4.702221 8.696644 10.859597 6.094989 7.019366 22 C 6.074580 9.922115 11.662219 6.981072 7.923142 23 C 6.760691 10.195626 11.255410 6.787133 7.968936 24 C 6.291606 9.297342 9.960392 5.634854 7.115111 25 C 4.977275 7.980039 9.017039 4.499828 6.099103 26 C 5.267764 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648570 3.661851 28 C 7.587513 4.072764 1.343772 4.031679 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911632 2.344343 3.604156 4.792339 4.722830 31 C 5.598145 1.358265 4.058460 3.679462 3.693620 32 H 7.999931 6.947750 6.874804 4.781480 3.124604 33 H 6.828862 3.470862 4.994510 4.266589 2.134850 34 H 4.147475 4.777411 5.742316 0.975443 3.190613 35 H 2.841470 2.273222 6.216141 3.353443 4.124632 36 H 2.455449 7.230833 10.617406 6.063922 6.862331 37 H 4.426259 8.698336 11.378443 6.592597 7.268500 38 H 6.772889 10.779837 12.707253 8.000684 8.768697 39 H 7.115421 9.743074 9.808359 5.821846 7.442568 40 H 4.917053 7.367745 8.013053 3.652586 5.606147 41 H 6.571877 4.508087 2.586707 2.253557 3.769448 42 H 8.859225 4.504276 2.586739 5.984659 6.123933 43 H 7.343913 2.553640 4.504882 5.758808 5.451802 44 H 4.190468 2.293797 6.123858 3.357491 2.075345 45 H 3.522579 3.816734 6.768170 2.733658 2.039459 46 H 4.201008 4.644614 5.473594 2.608429 5.165201 47 H 3.440721 4.394343 6.573734 3.932241 5.958819 48 H 4.593729 3.480181 4.883794 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403516 0.000000 9 N 9.126075 11.192785 7.630127 0.000000 10 C 1.317273 1.358438 5.700460 9.874525 0.000000 11 C 2.201627 1.317294 5.650806 11.289948 2.085760 12 C 2.433804 3.601489 3.366881 10.030869 3.471661 13 C 3.305596 4.410700 2.974064 10.015598 4.294548 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736121 6.928356 3.180146 10.371198 6.777473 16 C 4.699854 6.424957 1.299644 8.886713 5.969723 17 C 6.021826 8.041721 2.302619 7.750645 7.334610 18 C 5.220221 7.349244 1.381459 6.858761 6.519137 19 C 8.197023 10.324684 6.490040 1.156965 9.031848 20 C 5.593687 7.829772 2.467054 5.385128 6.804558 21 C 6.492897 8.744567 3.729575 4.826003 7.658789 22 C 7.211395 9.455631 4.874435 3.504826 8.265076 23 C 7.140177 9.337868 5.087539 2.591577 8.097762 24 C 6.328460 8.482461 4.253388 3.507619 7.288617 25 C 5.503240 7.689441 2.874845 4.829183 6.601149 26 C 4.050942 4.386441 4.434772 11.359029 4.682194 27 C 4.430515 4.484118 5.200336 11.544817 4.808410 28 C 5.519356 5.071417 6.546354 12.862773 5.666716 29 C 6.209817 5.545572 7.213225 13.940847 6.346470 30 C 5.946010 5.462881 6.687085 13.797205 6.251079 31 C 4.933668 4.903656 5.360353 12.570283 5.468110 32 H 2.097515 2.150111 6.315025 9.560569 1.080776 33 H 3.230457 2.143937 6.154086 12.242295 3.145044 34 H 3.194364 4.962591 1.955001 8.166178 4.319770 35 H 5.088853 6.145444 3.317596 10.940948 6.150017 36 H 6.893188 8.935748 3.344482 7.700194 8.190590 37 H 6.857787 9.067924 4.065317 5.629715 8.050588 38 H 8.037327 10.262357 5.831531 3.484041 9.058596 39 H 6.592003 8.627436 4.893828 3.489340 7.429350 40 H 5.102254 7.179862 2.528546 5.643155 6.177535 41 H 4.216870 4.530036 4.953497 10.749831 4.598669 42 H 7.157487 6.272611 8.286141 14.944526 7.173645 43 H 6.738404 6.140209 7.440223 14.700196 7.020501 44 H 3.260411 3.963807 4.084838 10.963423 4.120342 45 H 2.509947 4.179080 2.754978 9.207426 3.738194 46 H 5.625044 6.938759 3.005924 9.654460 6.645537 47 H 6.629965 7.919567 3.470353 10.540738 7.734835 48 H 6.094972 6.952547 4.187799 11.337916 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975870 2.527187 1.506703 2.481805 17 C 7.230661 4.805996 4.827228 3.916559 4.667319 18 C 6.670958 4.391133 4.280517 3.673818 4.351481 19 C 10.335381 8.959418 8.936865 8.923733 9.274871 20 C 7.370405 5.364969 5.292843 4.938516 5.488140 21 C 8.349521 6.398502 6.529749 6.144856 6.774795 22 C 9.219718 7.474795 7.595520 7.342143 7.890754 23 C 9.218270 7.666790 7.632429 7.541539 7.939975 24 C 8.339349 6.828912 6.607420 6.601068 6.881225 25 C 7.372622 5.635451 5.354666 5.241005 5.571226 26 C 3.312731 2.514789 1.525449 2.537097 3.000096 27 C 3.714729 3.580271 2.535294 3.621697 3.665547 28 C 4.381192 4.715811 3.805695 4.765108 4.657543 29 C 4.703031 5.072918 4.347160 5.118547 5.098356 30 C 4.386478 4.384755 3.844005 4.416999 4.641248 31 C 3.696644 3.103813 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221271 6.625653 7.626160 33 H 1.080463 2.866002 3.582472 4.881408 5.917500 34 H 4.338355 2.647768 1.931233 2.503914 3.102231 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154709 5.766962 5.886564 4.952448 5.664190 37 H 8.592854 6.547706 6.816055 6.306847 7.048668 38 H 10.053762 8.333351 8.554996 8.272093 8.869210 39 H 8.586386 7.286710 6.950431 7.077777 7.223705 40 H 6.827679 5.151576 4.641295 4.617607 4.798633 41 H 3.987649 3.823204 2.730369 3.865652 3.818626 42 H 5.533644 6.119654 5.429922 6.168927 6.062171 43 H 5.039560 5.061269 4.689257 5.087833 5.352313 44 H 2.734935 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216479 2.778104 2.167473 1.091062 47 H 6.849329 4.714009 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973413 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397762 26 C 3.869807 6.254687 5.767872 10.308137 6.777410 27 C 4.880027 7.248858 6.573117 10.557996 7.394239 28 C 6.129725 8.535385 7.921593 11.895705 8.771851 29 C 6.575767 8.987854 8.559758 12.934512 9.560391 30 C 5.868088 8.212971 7.964355 12.740875 9.099209 31 C 4.528524 6.854990 6.612106 11.494069 7.768918 32 H 6.749542 7.925231 7.022349 8.811703 7.094464 33 H 5.745171 7.656535 7.228626 11.258698 8.076336 34 H 2.469005 4.220074 3.205840 7.110682 3.805755 35 H 2.119846 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821467 2.743585 2.723887 4.582664 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182476 5.870405 4.631771 2.672966 3.401105 40 H 3.779348 4.020159 2.684687 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805955 6.940204 42 H 7.639349 10.053362 9.635627 13.953605 10.630649 43 H 6.506935 8.764951 8.657314 13.625830 9.867033 44 H 3.398052 5.168771 5.020371 9.876418 6.134002 45 H 2.560497 3.945752 3.543680 8.122157 4.482044 46 H 2.769921 4.798407 4.201918 8.595180 5.103461 47 H 2.685976 4.466580 4.389347 9.435858 5.581478 48 H 3.436686 5.699918 5.408047 10.257095 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040900 9.082718 9.042489 7.942149 6.732835 27 C 8.717582 9.627873 9.390110 8.176972 7.091292 28 C 10.097756 11.009894 10.750474 9.516794 8.453483 29 C 10.848416 11.859589 11.726865 10.548795 9.404977 30 C 10.320814 11.430470 11.459395 10.376068 9.145190 31 C 8.966023 10.097976 10.185437 9.152727 7.891721 32 H 7.855127 8.292059 8.021446 7.269410 6.775221 33 H 9.084481 10.038637 10.092036 9.194093 8.147745 34 H 5.126712 6.014285 5.856836 4.743267 3.560540 35 H 6.797677 8.066559 8.396306 7.543774 6.170807 36 H 2.929197 4.245970 5.260072 5.268879 4.273237 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282445 9.078470 8.709050 7.443276 6.458496 42 H 11.925471 12.926084 12.765314 11.566994 10.444356 43 H 11.040943 12.202743 12.315652 11.279314 10.015974 44 H 7.088916 8.242564 8.555246 7.784616 6.554391 45 H 5.413244 6.510749 6.810513 6.097405 4.912155 46 H 6.457249 7.444828 7.323606 6.168212 4.937902 47 H 6.777357 7.933150 8.086288 7.122021 5.809915 48 H 7.837636 8.941629 8.944124 7.835749 6.553173 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484462 7.252508 7.258338 33 H 3.142402 3.628093 4.034508 4.052573 3.612981 34 H 3.201414 3.615379 4.998359 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308594 8.324096 9.605184 10.027069 9.207986 37 H 8.336815 9.153535 10.518920 11.155230 10.503615 38 H 10.057927 10.648534 12.032136 12.851671 12.376155 39 H 8.168896 8.220469 9.508681 10.633678 10.601921 40 H 5.918586 6.161030 7.501559 8.503028 8.335583 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417831 46 H 3.319334 3.650763 4.733177 5.439846 5.223312 47 H 4.010576 4.727228 5.639681 5.964334 5.413318 48 H 2.673700 3.195873 3.932204 4.244272 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949138 4.921894 0.000000 35 H 2.822890 7.125384 4.809193 3.502663 0.000000 36 H 7.853013 8.730451 8.587275 5.259494 5.208006 37 H 9.127603 8.313468 9.264106 5.654022 6.806371 38 H 11.028578 9.041797 10.877280 7.036090 8.933871 39 H 9.453523 7.321942 9.464159 5.025966 8.083246 40 H 7.140065 6.421648 7.561829 2.777163 5.630801 41 H 3.363077 5.298592 4.172495 3.177007 4.518752 42 H 3.383904 8.037440 4.816945 6.932151 6.048096 43 H 2.131886 8.047870 4.133095 6.555889 4.557091 44 H 2.787654 5.156052 2.701677 3.637427 2.575939 45 H 4.093571 4.586326 3.795192 2.552131 3.022848 46 H 4.244916 7.387756 6.231208 2.675509 3.059592 47 H 4.434744 8.578293 6.847061 3.910604 2.518631 48 H 3.076742 7.890723 5.746374 3.774049 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317744 0.000000 38 H 4.710031 2.458077 0.000000 39 H 6.280596 4.949823 4.294459 0.000000 40 H 4.741474 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829785 10.121356 7.384079 5.482563 42 H 11.088492 12.237622 13.923258 11.611230 9.522301 43 H 9.710554 11.139537 13.116378 11.558371 9.249102 44 H 6.064545 7.097500 9.047527 8.299533 6.114875 45 H 4.854242 5.511557 7.326999 6.669339 4.602962 46 H 5.806719 6.889500 8.470136 6.394046 4.056491 47 H 5.354216 6.961458 8.863255 7.540233 5.150382 48 H 6.693294 8.112037 9.929967 8.103278 5.716628 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498831 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763914 4.402875 47 H 4.895609 6.878816 5.992314 4.923306 4.823436 48 H 3.557416 5.140410 4.555970 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984283101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000068 -0.000000541 -0.000000534 2 9 0.000000090 0.000000044 -0.000000029 3 9 0.000000593 0.000000857 0.000000393 4 8 0.000000075 0.000000226 0.000000089 5 7 -0.000000224 0.000000032 0.000000403 6 7 -0.000000365 0.000000179 0.000000468 7 7 -0.000000372 0.000000315 0.000000778 8 7 0.000000059 -0.000000206 -0.000000186 9 7 -0.000000383 -0.000000367 -0.000000012 10 6 -0.000000342 0.000000267 0.000000763 11 6 -0.000000200 0.000000353 0.000000556 12 6 -0.000000169 0.000000031 0.000000201 13 6 0.000000200 0.000000095 0.000000015 14 6 0.000000150 -0.000000096 -0.000000238 15 6 0.000000469 0.000000047 -0.000000385 16 6 -0.000000060 -0.000000170 -0.000000306 17 6 -0.000000204 -0.000000568 -0.000000475 18 6 -0.000000149 -0.000000389 -0.000000379 19 6 -0.000000401 -0.000000363 -0.000000120 20 6 -0.000000192 -0.000000402 -0.000000230 21 6 -0.000000374 -0.000000541 -0.000000319 22 6 -0.000000376 -0.000000574 -0.000000248 23 6 -0.000000301 -0.000000377 -0.000000128 24 6 -0.000000128 -0.000000213 -0.000000066 25 6 -0.000000113 -0.000000223 -0.000000176 26 6 0.000000222 0.000000285 0.000000088 27 6 0.000000347 0.000000500 0.000000199 28 6 0.000000572 0.000000625 0.000000216 29 6 0.000000478 0.000000613 0.000000253 30 6 0.000000358 0.000000413 0.000000107 31 6 0.000000269 0.000000229 0.000000056 32 1 -0.000000442 0.000000315 0.000000866 33 1 -0.000000194 0.000000254 0.000000522 34 1 0.000000063 0.000000083 0.000000024 35 1 0.000000131 -0.000000125 -0.000000303 36 1 -0.000000291 -0.000000745 -0.000000576 37 1 -0.000000480 -0.000000700 -0.000000394 38 1 -0.000000553 -0.000000696 -0.000000279 39 1 -0.000000052 -0.000000058 -0.000000023 40 1 0.000000033 -0.000000068 -0.000000140 41 1 0.000000385 0.000000516 0.000000234 42 1 0.000000605 0.000000742 0.000000270 43 1 0.000000356 0.000000370 0.000000079 44 1 -0.000000186 -0.000000062 0.000000116 45 1 -0.000000254 -0.000000134 0.000000100 46 1 0.000000445 0.000000125 -0.000000343 47 1 0.000000446 -0.000000074 -0.000000568 48 1 0.000000524 0.000000178 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 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 91 DE= 1.64D-11 DEPred=-2.77D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00295 0.00333 0.00456 0.00791 Eigenvalues --- 0.01009 0.01090 0.01439 0.01534 0.01653 Eigenvalues --- 0.01828 0.01945 0.02017 0.02123 0.02140 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02232 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02277 Eigenvalues --- 0.02293 0.02302 0.02318 0.02336 0.02496 Eigenvalues --- 0.02533 0.02746 0.03083 0.03326 0.03669 Eigenvalues --- 0.04266 0.04740 0.05003 0.05121 0.05435 Eigenvalues --- 0.05576 0.05650 0.06006 0.06587 0.06760 Eigenvalues --- 0.07361 0.08295 0.09053 0.09492 0.12649 Eigenvalues --- 0.15452 0.15718 0.15867 0.15938 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16022 0.16045 0.16682 0.17316 0.17750 Eigenvalues --- 0.18992 0.19421 0.21282 0.22028 0.22194 Eigenvalues --- 0.22691 0.23098 0.23300 0.23615 0.23770 Eigenvalues --- 0.24040 0.24640 0.24924 0.24994 0.25117 Eigenvalues --- 0.25325 0.25366 0.25851 0.26196 0.26796 Eigenvalues --- 0.27921 0.29055 0.29540 0.30380 0.31187 Eigenvalues --- 0.32845 0.33792 0.34177 0.34563 0.34635 Eigenvalues --- 0.34730 0.34922 0.34977 0.35120 0.35473 Eigenvalues --- 0.35533 0.35564 0.35589 0.35598 0.35659 Eigenvalues --- 0.35840 0.35938 0.36070 0.36253 0.37177 Eigenvalues --- 0.39423 0.39737 0.40518 0.42526 0.42854 Eigenvalues --- 0.43431 0.44335 0.45678 0.46102 0.46735 Eigenvalues --- 0.47150 0.47262 0.47419 0.47760 0.48147 Eigenvalues --- 0.48449 0.48840 0.50176 0.51909 0.52428 Eigenvalues --- 0.53085 0.53964 0.55592 0.59674 0.62413 Eigenvalues --- 0.66154 0.79230 1.30017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.48354763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25192473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 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0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.039465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928296 6.666316 2 9 0 -2.012130 10.806853 2.820625 3 9 0 2.347942 9.408376 -0.072970 4 8 0 1.087465 8.426232 4.446922 5 7 0 1.127587 11.186087 5.097260 6 7 0 2.117616 10.906777 5.974752 7 7 0 2.737403 12.579400 4.591112 8 7 0 -0.487008 7.382601 6.488836 9 7 0 3.761058 4.252748 12.000350 10 6 0 3.055582 11.765468 5.631126 11 6 0 1.519782 12.182378 4.282831 12 6 0 -0.105047 10.428596 5.106129 13 6 0 -0.056470 9.192654 4.168622 14 6 0 -1.346571 8.331802 4.367051 15 6 0 -1.353508 7.107216 3.441428 16 6 0 -1.470716 7.876722 5.798011 17 6 0 -2.190346 7.236026 8.031305 18 6 0 -0.870738 7.018997 7.765148 19 6 0 2.981796 4.723982 11.286726 20 6 0 0.123785 6.437846 8.684450 21 6 0 -0.112206 6.381213 10.061853 22 6 0 0.818544 5.818640 10.917114 23 6 0 2.013405 5.306751 10.403148 24 6 0 2.264183 5.366721 9.030195 25 6 0 1.324692 5.928475 8.182357 26 6 0 0.058021 9.654071 2.719147 27 6 0 1.168259 9.311383 1.951946 28 6 0 1.265868 9.754715 0.644587 29 6 0 0.293968 10.539153 0.050136 30 6 0 -0.818773 10.888935 0.804414 31 6 0 -0.913280 10.444057 2.109436 32 1 0 4.001359 11.812111 6.152093 33 1 0 0.892577 12.581573 3.498831 34 1 0 0.947417 8.008160 5.317032 35 1 0 -2.208149 8.960390 4.131995 36 1 0 -2.740265 7.012002 8.932409 37 1 0 -1.024426 6.795928 10.475531 38 1 0 0.629916 5.780562 11.983620 39 1 0 3.191973 4.971171 8.633526 40 1 0 1.514369 5.970740 7.117102 41 1 0 1.950702 8.702599 2.383680 42 1 0 0.410672 10.865277 -0.976100 43 1 0 -1.614034 11.500570 0.395474 44 1 0 -0.927002 11.085906 4.822155 45 1 0 -0.255380 10.104991 6.135539 46 1 0 -0.463313 6.500791 3.615257 47 1 0 -2.237189 6.493034 3.627205 48 1 0 -1.365118 7.414031 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794042 0.000000 5 N 5.467643 3.896756 5.601857 2.835727 0.000000 6 N 5.938889 5.197433 6.234838 3.090078 1.352097 7 N 7.652134 5.369787 5.653383 4.471229 2.188382 8 N 2.551974 5.244737 7.429536 2.781644 4.360035 9 N 9.344389 12.670964 13.203880 9.034397 10.132078 10 C 7.221282 5.873633 6.212355 4.052939 2.082753 11 C 6.630910 4.062575 5.230099 3.784502 1.345254 12 C 4.112719 3.000595 5.820745 2.422003 1.446810 13 C 4.043130 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701198 3.808739 5.598845 2.951130 5.053196 16 C 1.736481 4.212318 7.169137 2.944774 4.265457 17 C 1.719293 6.319316 9.539101 5.000844 5.934668 18 C 2.540948 6.332372 8.803700 4.101889 5.336250 19 C 8.190417 11.559216 12.303984 8.004877 9.138183 20 C 3.986012 7.618057 9.511222 4.779017 6.035010 21 C 4.702221 8.696630 10.859589 6.094978 7.019336 22 C 6.074580 9.922102 11.662213 6.981063 7.923111 23 C 6.760690 10.195621 11.255411 6.787131 7.968921 24 C 6.291604 9.297346 9.960402 5.634861 7.115114 25 C 4.977273 7.980045 9.017049 4.499838 6.099111 26 C 5.267766 2.371651 3.619395 2.356385 3.024312 27 C 6.426000 3.620209 2.345494 2.648571 3.661853 28 C 7.587514 4.072764 1.343772 4.031680 4.679128 29 C 7.827363 3.614604 2.347897 4.942246 5.156248 30 C 6.911634 2.344343 3.604156 4.792339 4.722831 31 C 5.598148 1.358265 4.058460 3.679462 3.693621 32 H 7.999933 6.947753 6.874819 4.781481 3.124603 33 H 6.828873 3.470867 4.994500 4.266581 2.134850 34 H 4.147476 4.777410 5.742317 0.975443 3.190608 35 H 2.841471 2.273223 6.216140 3.353443 4.124633 36 H 2.455450 7.230836 10.617406 6.063923 6.862335 37 H 4.426259 8.698313 11.378428 6.592579 7.268456 38 H 6.772890 10.779818 12.707242 8.000671 8.768656 39 H 7.115418 9.743084 9.808377 5.821860 7.442584 40 H 4.917050 7.367761 8.013072 3.652609 5.606176 41 H 6.571877 4.508087 2.586707 2.253558 3.769449 42 H 8.859226 4.504276 2.586739 5.984660 6.123935 43 H 7.343916 2.553641 4.504882 5.758809 5.451804 44 H 4.190480 2.293794 6.123856 3.357491 2.075345 45 H 3.522586 3.816731 6.768171 2.733658 2.039458 46 H 4.201003 4.644615 5.473593 2.608429 5.165200 47 H 3.440714 4.394344 6.573731 3.932241 5.958819 48 H 4.593726 3.480181 4.883791 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412275 6.403507 0.000000 9 N 9.126052 11.192757 7.630126 0.000000 10 C 1.317273 1.358438 5.700450 9.874496 0.000000 11 C 2.201627 1.317294 5.650798 11.289926 2.085760 12 C 2.433803 3.601489 3.366876 10.030860 3.471660 13 C 3.305598 4.410700 2.974062 10.015595 4.294549 14 C 4.606060 5.896705 2.478265 10.049567 5.724237 15 C 5.736122 6.928356 3.180150 10.371206 6.777474 16 C 4.699851 6.424955 1.299645 8.886712 5.969721 17 C 6.021824 8.041722 2.302619 7.750643 7.334607 18 C 5.220212 7.349236 1.381459 6.858761 6.519127 19 C 8.197001 10.324658 6.490039 1.156965 9.031820 20 C 5.593673 7.829758 2.467054 5.385127 6.804541 21 C 6.492860 8.744530 3.729572 4.826003 7.658748 22 C 7.211357 9.455591 4.874432 3.504826 8.265033 23 C 7.140156 9.337845 5.087539 2.591577 8.097737 24 C 6.328462 8.482460 4.253391 3.507619 7.288617 25 C 5.503248 7.689447 2.874849 4.829183 6.601155 26 C 4.050947 4.386444 4.434770 11.359027 4.682199 27 C 4.430523 4.484121 5.200335 11.544817 4.808418 28 C 5.519365 5.071422 6.546353 12.862774 5.666725 29 C 6.209824 5.545578 7.213224 13.940846 6.346480 30 C 5.946015 5.462887 6.687084 13.797203 6.251086 31 C 4.933671 4.903661 5.360351 12.570279 5.468116 32 H 2.097514 2.150112 6.315014 9.560534 1.080776 33 H 3.230456 2.143937 6.154079 12.242276 3.145044 34 H 3.194361 4.962585 1.954999 8.166176 4.319766 35 H 5.088853 6.145446 3.317595 10.940947 6.150018 36 H 6.893186 8.935750 3.344482 7.700190 8.190589 37 H 6.857734 9.067871 4.065309 5.629715 8.050531 38 H 8.037277 10.262304 5.831527 3.484041 9.058539 39 H 6.592022 8.627451 4.893833 3.489340 7.429366 40 H 5.102287 7.179891 2.528553 5.643156 6.177567 41 H 4.216879 4.530038 4.953497 10.749832 4.598677 42 H 7.157494 6.272618 8.286140 14.944526 7.173655 43 H 6.738408 6.140216 7.440222 14.700192 7.020507 44 H 3.260409 3.963808 4.084836 10.963414 4.120342 45 H 2.509945 4.179080 2.754973 9.207416 3.738193 46 H 5.625045 6.938758 3.005929 9.654470 6.645538 47 H 6.629965 7.919567 3.470359 10.540749 7.734836 48 H 6.094974 6.952547 4.187802 11.337923 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456878 2.975871 2.527187 1.506703 2.481805 17 C 7.230664 4.805999 4.827229 3.916560 4.667318 18 C 6.670953 4.391130 4.280515 3.673817 4.351483 19 C 10.335362 8.959409 8.936861 8.923734 9.274878 20 C 7.370394 5.364963 5.292840 4.938517 5.488144 21 C 8.349490 6.398481 6.529737 6.144853 6.774801 22 C 9.219686 7.474775 7.595509 7.342140 7.890761 23 C 9.218252 7.666781 7.632426 7.541540 7.939982 24 C 8.339351 6.828918 6.607426 6.601072 6.881230 25 C 7.372630 5.635461 5.354674 5.241010 5.571229 26 C 3.312731 2.514789 1.525449 2.537097 3.000095 27 C 3.714728 3.580271 2.535294 3.621696 3.665545 28 C 4.381192 4.715811 3.805695 4.765108 4.657542 29 C 4.703032 5.072918 4.347159 5.118547 5.098356 30 C 4.386481 4.384753 3.844005 4.416999 4.641248 31 C 3.696647 3.103812 2.557418 3.121889 3.619739 32 H 3.128812 4.457660 5.221273 6.625653 7.626162 33 H 1.080463 2.866003 3.582469 4.881408 5.917497 34 H 4.338348 2.647767 1.931233 2.503914 3.102232 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154715 5.766967 5.886566 4.952449 5.664189 37 H 8.592809 6.547672 6.816034 6.306838 7.048673 38 H 10.053719 8.333323 8.554980 8.272088 8.869218 39 H 8.586401 7.286725 6.950444 7.077784 7.223709 40 H 6.827706 5.151602 4.641314 4.617615 4.798633 41 H 3.987647 3.823205 2.730369 3.865651 3.818623 42 H 5.533645 6.119653 5.429922 6.168927 6.062170 43 H 5.039564 5.061268 4.689257 5.087834 5.352314 44 H 2.734936 1.090096 2.183881 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054647 4.216480 2.778104 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228167 0.000000 21 C 4.718310 3.028612 2.501398 3.717470 1.398619 22 C 5.973410 4.403441 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540451 4.933043 3.762724 2.453572 2.418296 25 C 4.158736 3.753399 2.486608 3.719396 1.397761 26 C 3.869807 6.254688 5.767871 10.308135 6.777409 27 C 4.880027 7.248858 6.573117 10.557996 7.394238 28 C 6.129724 8.535386 7.921592 11.895705 8.771851 29 C 6.575767 8.987854 8.559757 12.934511 9.560390 30 C 5.868088 8.212972 7.964354 12.740873 9.099207 31 C 4.528524 6.854991 6.612105 11.494065 7.768916 32 H 6.749538 7.925226 7.022337 8.811671 7.094445 33 H 5.745172 7.656540 7.228623 11.258680 8.076328 34 H 2.469004 4.220074 3.205838 7.110680 3.805753 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490552 1.079160 2.204014 6.596955 2.931538 37 H 4.821461 2.743591 2.723886 4.582665 2.157448 38 H 6.860635 5.068831 4.645556 2.670835 3.401869 39 H 6.182479 5.870400 4.631770 2.672966 3.401105 40 H 3.779353 4.020153 2.684686 4.592767 2.146740 41 H 4.903655 7.155053 6.305175 9.805956 6.940204 42 H 7.639349 10.053363 9.635626 13.953604 10.630648 43 H 6.506936 8.764952 8.657313 13.625827 9.867031 44 H 3.398055 5.168778 5.020371 9.876410 6.133999 45 H 2.560498 3.945755 3.543677 8.122148 4.482038 46 H 2.769921 4.798406 4.201920 8.595189 5.103467 47 H 2.685976 4.466579 4.389351 9.435869 5.581485 48 H 3.436686 5.699918 5.408049 10.257102 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040889 9.082708 9.042487 7.942156 6.732844 27 C 8.717573 9.627865 9.390109 8.176981 7.091302 28 C 10.097747 11.009886 10.750474 9.516803 8.453493 29 C 10.848406 11.859579 11.726864 10.548803 9.404986 30 C 10.320802 11.430459 11.459393 10.376075 9.145198 31 C 8.966011 10.097965 10.185433 9.152733 7.891728 32 H 7.855081 8.292010 8.021417 7.269409 6.775226 33 H 9.084454 10.038609 10.092020 9.194095 8.147751 34 H 5.126702 6.014276 5.856834 4.743274 3.560549 35 H 6.797671 8.066554 8.396305 7.543777 6.170811 36 H 2.929202 4.245972 5.260068 5.268872 4.273229 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282436 9.078463 8.709051 7.443286 6.458506 42 H 11.925461 12.926076 12.765313 11.567003 10.444366 43 H 11.040931 12.202732 12.315649 11.279320 10.015982 44 H 7.088897 8.242545 8.555238 7.784622 6.554402 45 H 5.413220 6.510727 6.810504 6.097412 4.912166 46 H 6.457258 7.444838 7.323614 6.168217 4.937906 47 H 6.777370 7.933163 8.086298 7.122024 5.809917 48 H 7.837640 8.941635 8.944130 7.835755 6.553176 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656162 5.649896 6.484475 7.252520 7.258346 33 H 3.142397 3.628084 4.034499 4.052568 3.612980 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207988 37 H 8.336796 9.153518 10.518903 11.155212 10.503594 38 H 10.057912 10.648521 12.032123 12.851657 12.376139 39 H 8.168910 8.220485 9.508697 10.633694 10.601934 40 H 5.918605 6.161049 7.501578 8.503046 8.335600 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125553 5.417829 46 H 3.319334 3.650762 4.733177 5.439846 5.223313 47 H 4.010575 4.727226 5.639679 5.964332 5.413317 48 H 2.673698 3.195870 3.932202 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949134 4.921887 0.000000 35 H 2.822889 7.125384 4.809196 3.502663 0.000000 36 H 7.853015 8.730447 8.587283 5.259494 5.208007 37 H 9.127582 8.313406 9.264066 5.654005 6.806360 38 H 11.028561 9.041732 10.877241 7.036078 8.933864 39 H 9.453536 7.321959 9.464171 5.025979 8.083253 40 H 7.140082 6.421680 7.561853 2.777187 5.630809 41 H 3.363076 5.298603 4.172485 3.177008 4.518751 42 H 3.383904 8.037453 4.816940 6.932151 6.048095 43 H 2.131886 8.047878 4.133096 6.555889 4.557091 44 H 2.787652 5.156051 2.701680 3.637426 2.575942 45 H 4.093569 4.586323 3.795193 2.552130 3.022847 46 H 4.244917 7.387757 6.231204 2.675512 3.059592 47 H 4.434743 8.578294 6.847059 3.910606 2.518631 48 H 3.076742 7.890726 5.746370 3.774050 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317760 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280587 4.949823 4.294459 0.000000 40 H 4.741463 4.290158 4.949891 2.472455 0.000000 41 H 8.230987 8.829769 10.121345 7.384096 5.482584 42 H 11.088493 12.237604 13.923244 11.611246 9.522319 43 H 9.710556 11.139516 13.116361 11.558384 9.249119 44 H 6.064554 7.097469 9.047500 8.299548 6.114900 45 H 4.854247 5.511520 7.326969 6.669354 4.602989 46 H 5.806717 6.889508 8.470147 6.394051 4.056489 47 H 5.354213 6.961473 8.863271 7.540233 5.150375 48 H 6.693292 8.112040 9.929973 8.103283 5.716630 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498828 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491734 6.394775 6.057140 4.763916 4.402876 47 H 4.895607 6.878815 5.992314 4.923308 4.823436 48 H 3.557413 5.140408 4.555971 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985804263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000029 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 4.00D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 515. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000106 -0.000000436 -0.000000454 2 9 0.000000091 0.000000041 -0.000000091 3 9 0.000000678 0.000000831 0.000000328 4 8 0.000000227 0.000000186 0.000000050 5 7 -0.000000360 0.000000259 0.000000371 6 7 -0.000000204 0.000000096 0.000000548 7 7 -0.000000325 0.000000361 0.000000757 8 7 -0.000000123 -0.000000245 -0.000000323 9 7 -0.000000524 -0.000000332 -0.000000149 10 6 -0.000000377 0.000000258 0.000000725 11 6 -0.000000266 0.000000174 0.000000616 12 6 -0.000000120 -0.000000073 0.000000100 13 6 0.000000031 0.000000176 0.000000089 14 6 0.000000209 -0.000000084 -0.000000225 15 6 0.000000362 0.000000072 -0.000000363 16 6 0.000000038 -0.000000279 -0.000000295 17 6 -0.000000194 -0.000000491 -0.000000525 18 6 -0.000000105 -0.000000444 -0.000000260 19 6 -0.000000030 -0.000000529 0.000000223 20 6 -0.000000206 -0.000000363 -0.000000298 21 6 -0.000000400 -0.000000651 -0.000000347 22 6 -0.000000665 -0.000000548 -0.000000243 23 6 -0.000000373 -0.000000362 -0.000000202 24 6 -0.000000125 -0.000000086 -0.000000287 25 6 -0.000000025 -0.000000111 -0.000000167 26 6 0.000000256 0.000000277 0.000000106 27 6 0.000000448 0.000000460 0.000000170 28 6 0.000000420 0.000000667 0.000000364 29 6 0.000000505 0.000000610 0.000000166 30 6 0.000000383 0.000000392 0.000000121 31 6 0.000000212 0.000000281 0.000000052 32 1 -0.000000435 0.000000323 0.000000849 33 1 -0.000000168 0.000000314 0.000000549 34 1 0.000000093 0.000000074 0.000000030 35 1 0.000000099 -0.000000115 -0.000000277 36 1 -0.000000303 -0.000000710 -0.000000585 37 1 -0.000000503 -0.000000812 -0.000000348 38 1 -0.000000603 -0.000000798 -0.000000233 39 1 0.000000052 -0.000000002 -0.000000019 40 1 0.000000115 0.000000002 -0.000000100 41 1 0.000000386 0.000000542 0.000000247 42 1 0.000000591 0.000000733 0.000000291 43 1 0.000000330 0.000000361 0.000000087 44 1 -0.000000197 -0.000000075 0.000000122 45 1 -0.000000280 -0.000000123 0.000000117 46 1 0.000000480 0.000000121 -0.000000337 47 1 0.000000477 -0.000000078 -0.000000578 48 1 0.000000533 0.000000134 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000367 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 0.000000108 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 92 DE= 4.55D-11 DEPred=-7.04D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00056 0.00260 0.00327 0.00355 0.00790 Eigenvalues --- 0.01008 0.01096 0.01418 0.01607 0.01679 Eigenvalues --- 0.01829 0.01946 0.02014 0.02124 0.02142 Eigenvalues --- 0.02178 0.02190 0.02220 0.02229 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02275 Eigenvalues --- 0.02297 0.02300 0.02325 0.02343 0.02500 Eigenvalues --- 0.02543 0.02731 0.03090 0.03314 0.03666 Eigenvalues --- 0.04362 0.04776 0.05148 0.05341 0.05465 Eigenvalues --- 0.05617 0.05799 0.06001 0.06704 0.06964 Eigenvalues --- 0.07400 0.08309 0.09086 0.09581 0.12747 Eigenvalues --- 0.15684 0.15778 0.15881 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16019 Eigenvalues --- 0.16022 0.16068 0.16757 0.17679 0.17775 Eigenvalues --- 0.19277 0.19650 0.21286 0.22040 0.22325 Eigenvalues --- 0.22955 0.23116 0.23382 0.23621 0.23959 Eigenvalues --- 0.24104 0.24640 0.24961 0.25000 0.25139 Eigenvalues --- 0.25374 0.25488 0.25861 0.26774 0.27126 Eigenvalues --- 0.28384 0.29307 0.29563 0.30500 0.31243 Eigenvalues --- 0.32890 0.34124 0.34409 0.34590 0.34729 Eigenvalues --- 0.34832 0.34970 0.35112 0.35263 0.35478 Eigenvalues --- 0.35533 0.35567 0.35592 0.35611 0.35667 Eigenvalues --- 0.35901 0.35978 0.36085 0.36417 0.38127 Eigenvalues --- 0.39649 0.40205 0.40693 0.42603 0.42868 Eigenvalues --- 0.43441 0.44440 0.46101 0.46415 0.46740 Eigenvalues --- 0.47224 0.47283 0.47528 0.47920 0.48201 Eigenvalues --- 0.48553 0.49070 0.50454 0.51922 0.52575 Eigenvalues --- 0.53148 0.54017 0.55684 0.59730 0.62518 Eigenvalues --- 0.66861 0.89102 1.30500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.61789288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16896 0.83104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.01153 D80 3.11119 0.00000 0.00000 0.00000 0.00000 3.11119 D81 -3.13011 -0.00000 -0.00000 -0.00000 -0.00000 -3.13011 D82 0.00482 0.00000 -0.00000 -0.00000 -0.00000 0.00482 D83 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D84 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D85 0.00650 0.00000 -0.00000 -0.00000 -0.00000 0.00650 D86 3.13884 0.00000 0.00000 -0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 -0.00000 0.00000 -0.00000 -3.11642 D88 0.01592 -0.00000 -0.00000 0.00000 -0.00000 0.01592 D89 3.14034 -0.00000 0.00000 -0.00000 0.00000 3.14034 D90 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D91 0.00796 -0.00000 -0.00000 -0.00000 -0.00000 0.00796 D92 -3.13066 -0.00000 -0.00000 0.00000 -0.00000 -3.13066 D93 3.13981 -0.00000 -0.00000 0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D96 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D97 -0.00040 0.00000 0.00000 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-0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.381613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928302 6.666319 2 9 0 -2.012128 10.806856 2.820625 3 9 0 2.347940 9.408368 -0.072970 4 8 0 1.087464 8.426231 4.446923 5 7 0 1.127590 11.186088 5.097257 6 7 0 2.117621 10.906776 5.974747 7 7 0 2.737408 12.579396 4.591102 8 7 0 -0.487010 7.382604 6.488838 9 7 0 3.761059 4.252748 12.000348 10 6 0 3.055588 11.765464 5.631116 11 6 0 1.519785 12.182376 4.282826 12 6 0 -0.105045 10.428597 5.106129 13 6 0 -0.056470 9.192655 4.168623 14 6 0 -1.346572 8.331805 4.367054 15 6 0 -1.353513 7.107219 3.441432 16 6 0 -1.470717 7.876726 5.798014 17 6 0 -2.190347 7.236030 8.031308 18 6 0 -0.870739 7.018999 7.765151 19 6 0 2.981797 4.723982 11.286725 20 6 0 0.123783 6.437847 8.684452 21 6 0 -0.112219 6.381188 10.061851 22 6 0 0.818532 5.818614 10.917111 23 6 0 2.013405 5.306752 10.403148 24 6 0 2.264194 5.366747 9.030198 25 6 0 1.324703 5.928500 8.182361 26 6 0 0.058021 9.654070 2.719147 27 6 0 1.168259 9.311380 1.951946 28 6 0 1.265867 9.754709 0.644587 29 6 0 0.293968 10.539149 0.050136 30 6 0 -0.818772 10.888934 0.804414 31 6 0 -0.913279 10.444057 2.109435 32 1 0 4.001367 11.812106 6.152080 33 1 0 0.892578 12.581573 3.498828 34 1 0 0.947416 8.008161 5.317034 35 1 0 -2.208150 8.960395 4.131999 36 1 0 -2.740267 7.012007 8.932412 37 1 0 -1.024449 6.795882 10.475529 38 1 0 0.629896 5.780516 11.983615 39 1 0 3.191994 4.971216 8.633530 40 1 0 1.514389 5.970785 7.117109 41 1 0 1.950701 8.702595 2.383681 42 1 0 0.410673 10.865271 -0.976101 43 1 0 -1.614032 11.500569 0.395473 44 1 0 -0.927000 11.085908 4.822155 45 1 0 -0.255377 10.104993 6.135539 46 1 0 -0.463318 6.500793 3.615259 47 1 0 -2.237194 6.493038 3.627211 48 1 0 -1.365125 7.414032 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898972 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467645 3.896755 5.601856 2.835728 0.000000 6 N 5.938892 5.197432 6.234834 3.090077 1.352097 7 N 7.652135 5.369784 5.653377 4.471228 2.188382 8 N 2.551974 5.244738 7.429535 2.781644 4.360037 9 N 9.344390 12.670965 13.203876 9.034396 10.132079 10 C 7.221285 5.873631 6.212348 4.052937 2.082753 11 C 6.630911 4.062573 5.230098 3.784502 1.345253 12 C 4.112720 3.000595 5.820745 2.422003 1.446810 13 C 4.043130 2.871819 4.880455 1.404792 2.497625 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701198 3.808738 5.598845 2.951131 5.053197 16 C 1.736481 4.212319 7.169137 2.944774 4.265458 17 C 1.719293 6.319318 9.539100 5.000844 5.934670 18 C 2.540948 6.332374 8.803699 4.101890 5.336253 19 C 8.190418 11.559217 12.303980 8.004876 9.138184 20 C 3.986012 7.618059 9.511220 4.779017 6.035013 21 C 4.702221 8.696640 10.859595 6.094987 7.019357 22 C 6.074580 9.922111 11.662218 6.981069 7.923130 23 C 6.760691 10.195622 11.255408 6.787130 7.968923 24 C 6.291606 9.297339 9.960391 5.634851 7.115098 25 C 4.977275 7.980038 9.017039 4.499826 6.099093 26 C 5.267766 2.371651 3.619395 2.356385 3.024312 27 C 6.426000 3.620209 2.345494 2.648570 3.661853 28 C 7.587514 4.072764 1.343772 4.031680 4.679128 29 C 7.827364 3.614604 2.347897 4.942246 5.156248 30 C 6.911635 2.344343 3.604156 4.792339 4.722831 31 C 5.598149 1.358265 4.058460 3.679462 3.693621 32 H 7.999937 6.947751 6.874811 4.781479 3.124604 33 H 6.828873 3.470864 4.994502 4.266583 2.134850 34 H 4.147477 4.777411 5.742316 0.975443 3.190609 35 H 2.841471 2.273223 6.216141 3.353443 4.124632 36 H 2.455449 7.230837 10.617406 6.063923 6.862337 37 H 4.426259 8.698332 11.378442 6.592595 7.268492 38 H 6.772889 10.779832 12.707252 8.000682 8.768684 39 H 7.115421 9.743072 9.808359 5.821843 7.442554 40 H 4.917053 7.367746 8.013053 3.652584 5.606139 41 H 6.571877 4.508087 2.586707 2.253557 3.769449 42 H 8.859226 4.504276 2.586739 5.984660 6.123934 43 H 7.343917 2.553640 4.504882 5.758808 5.451803 44 H 4.190480 2.293795 6.123857 3.357491 2.075345 45 H 3.522588 3.816732 6.768171 2.733659 2.039458 46 H 4.201003 4.644613 5.473591 2.608429 5.165200 47 H 3.440713 4.394344 6.573732 3.932241 5.958819 48 H 4.593725 3.480180 4.883792 3.354577 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403509 0.000000 9 N 9.126053 11.192759 7.630127 0.000000 10 C 1.317273 1.358438 5.700452 9.874498 0.000000 11 C 2.201627 1.317294 5.650799 11.289928 2.085760 12 C 2.433803 3.601489 3.366877 10.030859 3.471660 13 C 3.305597 4.410698 2.974062 10.015594 4.294548 14 C 4.606060 5.896704 2.478265 10.049566 5.724236 15 C 5.736122 6.928354 3.180149 10.371205 6.777473 16 C 4.699853 6.424956 1.299644 8.886712 5.969722 17 C 6.021828 8.041725 2.302619 7.750644 7.334612 18 C 5.220216 7.349239 1.381459 6.858761 6.519132 19 C 8.197003 10.324661 6.490040 1.156965 9.031823 20 C 5.593677 7.829762 2.467054 5.385128 6.804546 21 C 6.492885 8.744555 3.729574 4.826003 7.658776 22 C 7.211379 9.455614 4.874434 3.504826 8.265058 23 C 7.140159 9.337848 5.087539 2.591577 8.097740 24 C 6.328443 8.482441 4.253389 3.507619 7.288597 25 C 5.503227 7.689427 2.874846 4.829183 6.601133 26 C 4.050945 4.386441 4.434770 11.359025 4.682196 27 C 4.430520 4.484117 5.200335 11.544815 4.808413 28 C 5.519361 5.071417 6.546353 12.862771 5.666720 29 C 6.209821 5.545573 7.213224 13.940844 6.346474 30 C 5.946013 5.462883 6.687084 13.797201 6.251082 31 C 4.933670 4.903657 5.360352 12.570279 5.468113 32 H 2.097515 2.150111 6.315016 9.560538 1.080776 33 H 3.230457 2.143937 6.154080 12.242277 3.145044 34 H 3.194361 4.962584 1.955000 8.166174 4.319765 35 H 5.088852 6.145444 3.317595 10.940947 6.150017 36 H 6.893191 8.935754 3.344482 7.700194 8.190594 37 H 6.857776 9.067915 4.065315 5.629715 8.050576 38 H 8.037311 10.262340 5.831530 3.484041 9.058578 39 H 6.591986 8.627414 4.893829 3.489340 7.429327 40 H 5.102243 7.179848 2.528547 5.643156 6.177522 41 H 4.216875 4.530034 4.953496 10.749829 4.598672 42 H 7.157491 6.272613 8.286140 14.944523 7.173649 43 H 6.738406 6.140211 7.440222 14.700191 7.020504 44 H 3.260410 3.963808 4.084836 10.963414 4.120342 45 H 2.509946 4.179080 2.754974 9.207416 3.738194 46 H 5.625044 6.938756 3.005929 9.654470 6.645536 47 H 6.629965 7.919565 3.470358 10.540748 7.734834 48 H 6.094974 6.952546 4.187802 11.337923 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975872 2.527187 1.506703 2.481805 17 C 7.230667 4.806001 4.827229 3.916559 4.667317 18 C 6.670956 4.391132 4.280516 3.673818 4.351482 19 C 10.335363 8.959409 8.936861 8.923733 9.274878 20 C 7.370397 5.364965 5.292841 4.938517 5.488144 21 C 8.349512 6.398497 6.529746 6.144856 6.774798 22 C 9.219705 7.474788 7.595516 7.342143 7.890758 23 C 9.218254 7.666782 7.632425 7.541540 7.939981 24 C 8.339334 6.828905 6.607417 6.601069 6.881232 25 C 7.372611 5.635446 5.354664 5.241006 5.571232 26 C 3.312730 2.514789 1.525449 2.537097 3.000095 27 C 3.714726 3.580271 2.535294 3.621696 3.665545 28 C 4.381190 4.715811 3.805695 4.765108 4.657542 29 C 4.703030 5.072918 4.347160 5.118547 5.098355 30 C 4.386479 4.384754 3.844005 4.417000 4.641248 31 C 3.696644 3.103812 2.557418 3.121889 3.619739 32 H 3.128812 4.457660 5.221271 6.625652 7.626160 33 H 1.080463 2.866002 3.582469 4.881407 5.917497 34 H 4.338349 2.647767 1.931233 2.503914 3.102233 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154717 5.766968 5.886567 4.952448 5.664187 37 H 8.592847 6.547701 6.816052 6.306845 7.048669 38 H 10.053749 8.333344 8.554992 8.272092 8.869214 39 H 8.586369 7.286703 6.950428 7.077779 7.223713 40 H 6.827668 5.151572 4.641294 4.617609 4.798640 41 H 3.987646 3.823205 2.730369 3.865651 3.818624 42 H 5.533643 6.119654 5.429922 6.168927 6.062170 43 H 5.039561 5.061268 4.689257 5.087834 5.352313 44 H 2.734936 1.090096 2.183880 2.822807 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054646 4.216479 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767872 10.308134 6.777409 27 C 4.880027 7.248858 6.573117 10.557994 7.394238 28 C 6.129724 8.535386 7.921592 11.895703 8.771850 29 C 6.575767 8.987855 8.559758 12.934510 9.560390 30 C 5.868089 8.212973 7.964355 12.740872 9.099208 31 C 4.528525 6.854992 6.612106 11.494065 7.768916 32 H 6.749540 7.925232 7.022342 8.811674 7.094450 33 H 5.745172 7.656542 7.228625 11.258682 8.076330 34 H 2.469005 4.220074 3.205839 7.110679 3.805754 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821466 2.743586 2.723887 4.582664 2.157448 38 H 6.860637 5.068828 4.645556 2.670835 3.401869 39 H 6.182477 5.870404 4.631771 2.672967 3.401105 40 H 3.779349 4.020158 2.684687 4.592767 2.146740 41 H 4.903655 7.155053 6.305175 9.805953 6.940203 42 H 7.639349 10.053363 9.635627 13.953602 10.630648 43 H 6.506936 8.764953 8.657314 13.625826 9.867032 44 H 3.398055 5.168779 5.020372 9.876410 6.134000 45 H 2.560498 3.945757 3.543679 8.122148 4.482040 46 H 2.769921 4.798405 4.201920 8.595189 5.103466 47 H 2.685975 4.466576 4.389348 9.435867 5.581482 48 H 3.436686 5.699916 5.408049 10.257102 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040898 9.082715 9.042487 7.942147 6.732834 27 C 8.717580 9.627871 9.390108 8.176971 7.091291 28 C 10.097754 11.009891 10.750472 9.516793 8.453483 29 C 10.848414 11.859586 11.726862 10.548794 9.404976 30 C 10.320811 11.430466 11.459392 10.376066 9.145189 31 C 8.966021 10.097973 10.185433 9.152725 7.891720 32 H 7.855111 8.292039 8.021422 7.269387 6.775204 33 H 9.084474 10.038626 10.092022 9.194080 8.147735 34 H 5.126710 6.014283 5.856834 4.743265 3.560538 35 H 6.797675 8.066557 8.396305 7.543774 6.170807 36 H 2.929198 4.245971 5.260071 5.268878 4.273235 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282443 9.078468 8.709048 7.443275 6.458495 42 H 11.925469 12.926082 12.765312 11.566993 10.444356 43 H 11.040941 12.202739 12.315649 11.279312 10.015973 44 H 7.088913 8.242558 8.555239 7.784610 6.554388 45 H 5.413238 6.510742 6.810505 6.097398 4.912151 46 H 6.457254 7.444834 7.323614 6.168221 4.937910 47 H 6.777361 7.933156 8.086296 7.122029 5.809923 48 H 7.837639 8.941633 8.944130 7.835756 6.553178 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656158 5.649890 6.484467 7.252513 7.258342 33 H 3.142397 3.628086 4.034501 4.052568 3.612979 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308595 8.324097 9.605184 10.027071 9.207989 37 H 8.336812 9.153532 10.518918 11.155228 10.503611 38 H 10.057924 10.648531 12.032133 12.851668 12.376151 39 H 8.168894 8.220468 9.508680 10.633677 10.601919 40 H 5.918586 6.161029 7.501559 8.503028 8.335583 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319332 3.650760 4.733175 5.439845 5.223311 47 H 4.010576 4.727227 5.639680 5.964333 5.413318 48 H 2.673699 3.195872 3.932203 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436718 4.949133 4.921888 0.000000 35 H 2.822890 7.125383 4.809194 3.502664 0.000000 36 H 7.853016 8.730453 8.587284 5.259495 5.208006 37 H 9.127599 8.313455 9.264101 5.654020 6.806368 38 H 11.028573 9.041775 10.877269 7.036088 8.933869 39 H 9.453522 7.321916 9.464143 5.025964 8.083247 40 H 7.140065 6.421633 7.561820 2.777162 5.630803 41 H 3.363077 5.298596 4.172487 3.177007 4.518752 42 H 3.383904 8.037446 4.816940 6.932151 6.048096 43 H 2.131886 8.047874 4.133095 6.555889 4.557092 44 H 2.787653 5.156051 2.701679 3.637426 2.575940 45 H 4.093570 4.586325 3.795193 2.552130 3.022847 46 H 4.244915 7.387755 6.231203 2.675512 3.059592 47 H 4.434744 8.578292 6.847059 3.910606 2.518632 48 H 3.076742 7.890725 5.746371 3.774052 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317747 0.000000 38 H 4.710032 2.458078 0.000000 39 H 6.280595 4.949823 4.294459 0.000000 40 H 4.741472 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829783 10.121354 7.384078 5.482562 42 H 11.088494 12.237620 13.923255 11.611229 9.522302 43 H 9.710557 11.139534 13.116373 11.558370 9.249103 44 H 6.064554 7.097497 9.047520 8.299527 6.114873 45 H 4.854249 5.511552 7.326991 6.669332 4.602958 46 H 5.806716 6.889503 8.470142 6.394056 4.056499 47 H 5.354211 6.961460 8.863260 7.540242 5.150389 48 H 6.693291 8.112038 9.929971 8.103286 5.716635 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498829 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491733 6.394773 6.057138 4.763914 4.402876 47 H 4.895608 6.878816 5.992314 4.923308 4.823436 48 H 3.557415 5.140409 4.555970 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986598633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000017 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2276 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1102 310. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000054 -0.000000499 -0.000000525 2 9 0.000000096 0.000000041 -0.000000050 3 9 0.000000602 0.000000857 0.000000388 4 8 0.000000091 0.000000230 0.000000071 5 7 -0.000000217 0.000000004 0.000000463 6 7 -0.000000384 0.000000193 0.000000426 7 7 -0.000000306 0.000000376 0.000000794 8 7 0.000000030 -0.000000259 -0.000000144 9 7 -0.000000391 -0.000000382 -0.000000021 10 6 -0.000000368 0.000000238 0.000000737 11 6 -0.000000201 0.000000321 0.000000582 12 6 -0.000000160 0.000000034 0.000000197 13 6 0.000000196 0.000000106 0.000000012 14 6 0.000000131 -0.000000127 -0.000000253 15 6 0.000000469 0.000000054 -0.000000389 16 6 -0.000000078 -0.000000158 -0.000000348 17 6 -0.000000153 -0.000000567 -0.000000470 18 6 -0.000000136 -0.000000395 -0.000000354 19 6 -0.000000344 -0.000000375 -0.000000065 20 6 -0.000000200 -0.000000391 -0.000000274 21 6 -0.000000381 -0.000000572 -0.000000354 22 6 -0.000000434 -0.000000602 -0.000000226 23 6 -0.000000329 -0.000000369 -0.000000174 24 6 -0.000000112 -0.000000166 -0.000000117 25 6 -0.000000109 -0.000000180 -0.000000130 26 6 0.000000225 0.000000287 0.000000084 27 6 0.000000351 0.000000506 0.000000200 28 6 0.000000581 0.000000614 0.000000233 29 6 0.000000466 0.000000618 0.000000242 30 6 0.000000350 0.000000411 0.000000105 31 6 0.000000250 0.000000228 0.000000077 32 1 -0.000000450 0.000000320 0.000000852 33 1 -0.000000205 0.000000272 0.000000514 34 1 0.000000061 0.000000076 0.000000038 35 1 0.000000132 -0.000000128 -0.000000298 36 1 -0.000000296 -0.000000738 -0.000000574 37 1 -0.000000498 -0.000000735 -0.000000384 38 1 -0.000000570 -0.000000736 -0.000000275 39 1 -0.000000034 -0.000000028 -0.000000010 40 1 0.000000058 -0.000000036 -0.000000129 41 1 0.000000391 0.000000521 0.000000234 42 1 0.000000604 0.000000740 0.000000265 43 1 0.000000354 0.000000365 0.000000076 44 1 -0.000000190 -0.000000066 0.000000119 45 1 -0.000000259 -0.000000132 0.000000101 46 1 0.000000447 0.000000122 -0.000000342 47 1 0.000000450 -0.000000069 -0.000000567 48 1 0.000000524 0.000000176 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000036 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 93 DE= -5.96D-11 DEPred=-5.38D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00269 0.00321 0.00371 0.00789 Eigenvalues --- 0.01004 0.01082 0.01429 0.01444 0.01647 Eigenvalues --- 0.01827 0.01945 0.02013 0.02123 0.02140 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02231 Eigenvalues --- 0.02237 0.02246 0.02252 0.02264 0.02274 Eigenvalues --- 0.02281 0.02301 0.02308 0.02339 0.02490 Eigenvalues --- 0.02531 0.02739 0.03079 0.03326 0.03676 Eigenvalues --- 0.04138 0.04725 0.05032 0.05104 0.05396 Eigenvalues --- 0.05579 0.05660 0.06006 0.06576 0.06669 Eigenvalues --- 0.07321 0.08294 0.08992 0.09493 0.12599 Eigenvalues --- 0.15311 0.15615 0.15834 0.15923 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16023 0.16051 0.16642 0.17064 0.17719 Eigenvalues --- 0.18797 0.19473 0.21263 0.21732 0.22030 Eigenvalues --- 0.22498 0.23066 0.23258 0.23601 0.23760 Eigenvalues --- 0.24037 0.24643 0.24898 0.24992 0.25107 Eigenvalues --- 0.25186 0.25369 0.25851 0.26120 0.26595 Eigenvalues --- 0.27939 0.29064 0.29558 0.30373 0.31222 Eigenvalues --- 0.32838 0.33691 0.34193 0.34443 0.34599 Eigenvalues --- 0.34730 0.34928 0.34993 0.35120 0.35470 Eigenvalues --- 0.35533 0.35556 0.35582 0.35593 0.35655 Eigenvalues --- 0.35827 0.35936 0.36075 0.36263 0.37197 Eigenvalues --- 0.39358 0.39785 0.40400 0.42422 0.42850 Eigenvalues --- 0.43439 0.44505 0.45301 0.46101 0.46733 Eigenvalues --- 0.47148 0.47244 0.47421 0.47703 0.48151 Eigenvalues --- 0.48404 0.48806 0.50159 0.51940 0.52435 Eigenvalues --- 0.53090 0.53962 0.55588 0.59596 0.62569 Eigenvalues --- 0.66077 0.86025 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.81136187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14459545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 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2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 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0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.488328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928298 6.666321 2 9 0 -2.012126 10.806865 2.820625 3 9 0 2.347933 9.408352 -0.072973 4 8 0 1.087459 8.426227 4.446922 5 7 0 1.127599 11.186082 5.097257 6 7 0 2.117632 10.906763 5.974743 7 7 0 2.737429 12.579373 4.591091 8 7 0 -0.487015 7.382611 6.488842 9 7 0 3.761070 4.252769 12.000348 10 6 0 3.055606 11.765441 5.631106 11 6 0 1.519801 12.182364 4.282821 12 6 0 -0.105039 10.428599 5.106129 13 6 0 -0.056473 9.192656 4.168625 14 6 0 -1.346579 8.331813 4.367058 15 6 0 -1.353530 7.107227 3.441435 16 6 0 -1.470723 7.876731 5.798017 17 6 0 -2.190354 7.236024 8.031308 18 6 0 -0.870745 7.018999 7.765153 19 6 0 2.981805 4.723999 11.286726 20 6 0 0.123780 6.437849 8.684453 21 6 0 -0.112245 6.381136 10.061847 22 6 0 0.818508 5.818568 10.917106 23 6 0 2.013409 5.306763 10.403149 24 6 0 2.264222 5.366812 9.030206 25 6 0 1.324727 5.928560 8.182369 26 6 0 0.058018 9.654069 2.719148 27 6 0 1.168253 9.311372 1.951946 28 6 0 1.265862 9.754700 0.644586 29 6 0 0.293967 10.539144 0.050134 30 6 0 -0.818771 10.888935 0.804414 31 6 0 -0.913279 10.444061 2.109436 32 1 0 4.001388 11.812075 6.152066 33 1 0 0.892595 12.581566 3.498825 34 1 0 0.947411 8.008159 5.317034 35 1 0 -2.208154 8.960407 4.132007 36 1 0 -2.740275 7.011999 8.932410 37 1 0 -1.024498 6.795782 10.475522 38 1 0 0.629852 5.780428 11.983605 39 1 0 3.192043 4.971327 8.633543 40 1 0 1.514433 5.970885 7.117123 41 1 0 1.950693 8.702584 2.383681 42 1 0 0.410672 10.865264 -0.976103 43 1 0 -1.614028 11.500574 0.395474 44 1 0 -0.926991 11.085914 4.822157 45 1 0 -0.255373 10.104996 6.135540 46 1 0 -0.463336 6.500798 3.615257 47 1 0 -2.237212 6.493049 3.627219 48 1 0 -1.365146 7.414040 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898982 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654695 4.233167 4.794039 0.000000 5 N 5.467657 3.896759 5.601858 2.835727 0.000000 6 N 5.938904 5.197436 6.234833 3.090074 1.352097 7 N 7.652149 5.369786 5.653368 4.471220 2.188382 8 N 2.551974 5.244739 7.429533 2.781644 4.360032 9 N 9.344392 12.670962 13.203866 9.034390 10.132062 10 C 7.221297 5.873634 6.212342 4.052931 2.082753 11 C 6.630924 4.062576 5.230094 3.784497 1.345253 12 C 4.112732 3.000598 5.820745 2.422003 1.446810 13 C 4.043135 2.871820 4.880455 1.404793 2.497626 14 C 2.845480 2.993374 5.875562 2.437177 3.847285 15 C 3.701189 3.808736 5.598844 2.951133 5.053197 16 C 1.736481 4.212323 7.169136 2.944775 4.265460 17 C 1.719293 6.319326 9.539099 5.000846 5.934680 18 C 2.540949 6.332379 8.803698 4.101891 5.336256 19 C 8.190421 11.559215 12.303971 8.004871 9.138168 20 C 3.986014 7.618062 9.511217 4.779016 6.035010 21 C 4.702221 8.696661 10.859607 6.095004 7.019393 22 C 6.074580 9.922127 11.662226 6.981082 7.923156 23 C 6.760694 10.195622 11.255401 6.787126 7.968911 24 C 6.291610 9.297323 9.960367 5.634828 7.115048 25 C 4.977279 7.980021 9.017015 4.499800 6.099042 26 C 5.267771 2.371652 3.619395 2.356384 3.024313 27 C 6.426002 3.620209 2.345494 2.648568 3.661853 28 C 7.587516 4.072763 1.343773 4.031678 4.679129 29 C 7.827368 3.614603 2.347897 4.942245 5.156250 30 C 6.911641 2.344343 3.604157 4.792338 4.722833 31 C 5.598156 1.358265 4.058460 3.679462 3.693623 32 H 7.999949 6.947754 6.874802 4.781471 3.124604 33 H 6.828887 3.470868 4.994500 4.266580 2.134851 34 H 4.147480 4.777412 5.742314 0.975443 3.190605 35 H 2.841471 2.273226 6.216144 3.353444 4.124632 36 H 2.455448 7.230845 10.617404 6.063925 6.862348 37 H 4.426258 8.698370 11.378469 6.592628 7.268562 38 H 6.772888 10.779857 12.707270 8.000704 8.768731 39 H 7.115425 9.743043 9.808319 5.821804 7.442474 40 H 4.917060 7.367714 8.013012 3.652531 5.606048 41 H 6.571877 4.508087 2.586707 2.253555 3.769448 42 H 8.859230 4.504276 2.586739 5.984658 6.123937 43 H 7.343924 2.553639 4.504883 5.758808 5.451806 44 H 4.190494 2.293799 6.123858 3.357491 2.075345 45 H 3.522600 3.816734 6.768171 2.733659 2.039459 46 H 4.200997 4.644610 5.473585 2.608430 5.165199 47 H 3.440699 4.394345 6.573732 3.932242 5.958819 48 H 4.593717 3.480177 4.883795 3.354582 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403502 0.000000 9 N 9.126031 11.192733 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874471 0.000000 11 C 2.201627 1.317294 5.650794 11.289907 2.085760 12 C 2.433804 3.601489 3.366874 10.030849 3.471661 13 C 3.305596 4.410694 2.974061 10.015588 4.294545 14 C 4.606059 5.896701 2.478266 10.049567 5.724233 15 C 5.736121 6.928350 3.180153 10.371213 6.777470 16 C 4.699853 6.424956 1.299644 8.886713 5.969722 17 C 6.021838 8.041736 2.302618 7.750647 7.334622 18 C 5.220217 7.349241 1.381460 6.858762 6.519133 19 C 8.196983 10.324638 6.490040 1.156965 9.031799 20 C 5.593672 7.829757 2.467054 5.385129 6.804540 21 C 6.492925 8.744596 3.729580 4.826003 7.658817 22 C 7.211408 9.455645 4.874438 3.504826 8.265090 23 C 7.140143 9.337830 5.087540 2.591576 8.097721 24 C 6.328381 8.482376 4.253385 3.507619 7.288527 25 C 5.503164 7.689364 2.874840 4.829183 6.601065 26 C 4.050945 4.386436 4.434769 11.359019 4.682192 27 C 4.430518 4.484109 5.200333 11.544806 4.808407 28 C 5.519360 5.071409 6.546351 12.862762 5.666714 29 C 6.209822 5.545569 7.213223 13.940837 6.346472 30 C 5.946014 5.462881 6.687084 13.797195 6.251081 31 C 4.933671 4.903656 5.360352 12.570274 5.468112 32 H 2.097514 2.150111 6.315008 9.560506 1.080776 33 H 3.230457 2.143936 6.154077 12.242259 3.145043 34 H 3.194355 4.962575 1.955000 8.166170 4.319756 35 H 5.088851 6.145443 3.317594 10.940945 6.150015 36 H 6.893203 8.935768 3.344482 7.700200 8.190608 37 H 6.857854 9.067996 4.065326 5.629713 8.050660 38 H 8.037365 10.262398 5.831535 3.484042 9.058637 39 H 6.591887 8.627309 4.893822 3.489341 7.429215 40 H 5.102134 7.179740 2.528537 5.643155 6.177406 41 H 4.216871 4.530023 4.953494 10.749819 4.598663 42 H 7.157492 6.272608 8.286140 14.944515 7.173647 43 H 6.738408 6.140211 7.440223 14.700186 7.020504 44 H 3.260412 3.963810 4.084834 10.963404 4.120344 45 H 2.509948 4.179082 2.754970 9.207407 3.738196 46 H 5.625042 6.938748 3.005935 9.654481 6.645530 47 H 6.629963 7.919561 3.470360 10.540756 7.734831 48 H 6.094976 6.952544 4.187806 11.337932 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456879 2.975874 2.527188 1.506703 2.481804 17 C 7.230677 4.806011 4.827232 3.916559 4.667312 18 C 6.670958 4.391136 4.280518 3.673819 4.351483 19 C 10.335345 8.959399 8.936856 8.923734 9.274885 20 C 7.370393 5.364964 5.292840 4.938517 5.488147 21 C 8.349549 6.398526 6.529764 6.144862 6.774795 22 C 9.219732 7.474810 7.595529 7.342148 7.890758 23 C 9.218240 7.666775 7.632422 7.541540 7.939988 24 C 8.339279 6.828870 6.607396 6.601065 6.881245 25 C 7.372557 5.635409 5.354641 5.241001 5.571245 26 C 3.312727 2.514789 1.525449 2.537097 3.000095 27 C 3.714722 3.580271 2.535293 3.621696 3.665545 28 C 4.381186 4.715812 3.805695 4.765108 4.657541 29 C 4.703028 5.072919 4.347160 5.118548 5.098354 30 C 4.386479 4.384755 3.844005 4.417000 4.641246 31 C 3.696644 3.103814 2.557418 3.121890 3.619738 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866003 3.582468 4.881407 5.917496 34 H 4.338342 2.647765 1.931232 2.503916 3.102238 35 H 4.929645 2.743646 2.164489 1.092105 2.154426 36 H 8.154729 5.766979 5.886570 4.952447 5.664180 37 H 8.592920 6.547758 6.816086 6.306858 7.048663 38 H 10.053799 8.333381 8.555014 8.272099 8.869209 39 H 8.586281 7.286646 6.950393 7.077771 7.223731 40 H 6.827574 5.151504 4.641249 4.617599 4.798663 41 H 3.987639 3.823204 2.730368 3.865651 3.818625 42 H 5.533642 6.119655 5.429923 6.168928 6.062168 43 H 5.039562 5.061270 4.689257 5.087834 5.352311 44 H 2.734937 1.090096 2.183880 2.822807 4.232998 45 H 3.301405 1.089498 2.177311 2.731746 4.177412 46 H 6.054640 4.216479 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246137 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028606 2.501398 3.717469 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308129 6.777408 27 C 4.880026 7.248859 6.573116 10.557987 7.394235 28 C 6.129724 8.535386 7.921592 11.895695 8.771848 29 C 6.575768 8.987857 8.559759 12.934503 9.560389 30 C 5.868091 8.212977 7.964358 12.740867 9.099208 31 C 4.528527 6.854997 6.612109 11.494061 7.768917 32 H 6.749539 7.925242 7.022343 8.811646 7.094443 33 H 5.745174 7.656552 7.228628 11.258666 8.076328 34 H 2.469006 4.220076 3.205841 7.110675 3.805753 35 H 2.119846 4.263608 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821475 2.743577 2.723889 4.582663 2.157449 38 H 6.860641 5.068824 4.645556 2.670836 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779344 4.020169 2.684690 4.592766 2.146741 41 H 4.903653 7.155051 6.305173 9.805944 6.940199 42 H 7.639350 10.053365 9.635628 13.953595 10.630646 43 H 6.506938 8.764958 8.657318 13.625822 9.867033 44 H 3.398058 5.168790 5.020377 9.876401 6.134000 45 H 2.560500 3.945768 3.543683 8.122140 4.482039 46 H 2.769921 4.798401 4.201922 8.595199 5.103471 47 H 2.685973 4.466565 4.389345 9.435874 5.581483 48 H 3.436686 5.699911 5.408050 10.257110 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040915 9.082728 9.042483 7.942126 6.732812 27 C 8.717594 9.627882 9.390102 8.176947 7.091267 28 C 10.097768 11.009902 10.750466 9.516770 8.453460 29 C 10.848429 11.859598 11.726858 10.548773 9.404955 30 C 10.320828 11.430480 11.459389 10.376047 9.145170 31 C 8.966039 10.097987 10.185431 9.152706 7.891700 32 H 7.855155 8.292072 8.021399 7.269309 6.775130 33 H 9.084508 10.038652 10.092010 9.194031 8.147687 34 H 5.126727 6.014295 5.856830 4.743243 3.560512 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929190 4.245967 5.260077 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282455 9.078477 8.709041 7.443250 6.458469 42 H 11.925484 12.926093 12.765307 11.566971 10.444335 43 H 11.040958 12.202753 12.315646 11.279293 10.015955 44 H 7.088942 8.242579 8.555233 7.784577 6.554354 45 H 5.413271 6.510765 6.810498 6.097363 4.912111 46 H 6.457252 7.444835 7.323623 6.168239 4.937929 47 H 6.777348 7.933146 8.086302 7.122049 5.809944 48 H 7.837638 8.941635 8.944137 7.835768 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656154 5.649883 6.484461 7.252509 7.258340 33 H 3.142396 3.628083 4.034499 4.052568 3.612980 34 H 3.201414 3.615377 4.998358 5.879889 5.637553 35 H 2.759144 4.034349 4.986161 5.041300 4.089314 36 H 7.308598 8.324097 9.605184 10.027073 9.207993 37 H 8.336845 9.153562 10.518947 11.155259 10.503645 38 H 10.057945 10.648551 12.032153 12.851689 12.376174 39 H 8.168859 8.220429 9.508641 10.633641 10.601885 40 H 5.918545 6.160986 7.501518 8.502990 8.335547 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319328 3.650755 4.733169 5.439838 5.223305 47 H 4.010577 4.727227 5.639680 5.964334 5.413319 48 H 2.673701 3.195876 3.932206 4.244271 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124182 4.158893 0.000000 34 H 4.436718 4.949124 4.921883 0.000000 35 H 2.822893 7.125381 4.809195 3.502664 0.000000 36 H 7.853021 8.730467 8.587297 5.259497 5.208005 37 H 9.127634 8.313543 9.264170 5.654051 6.806381 38 H 11.028597 9.041840 10.877317 7.036107 8.933876 39 H 9.453489 7.321789 9.464065 5.025928 8.083236 40 H 7.140029 6.421509 7.561737 2.777106 5.630791 41 H 3.363077 5.298586 4.172483 3.177005 4.518753 42 H 3.383904 8.037442 4.816941 6.932150 6.048100 43 H 2.131885 8.047874 4.133097 6.555889 4.557095 44 H 2.787655 5.156053 2.701681 3.637425 2.575939 45 H 4.093571 4.586328 3.795194 2.552129 3.022843 46 H 4.244911 7.387748 6.231199 2.675517 3.059592 47 H 4.434745 8.578288 6.847059 3.910608 2.518634 48 H 3.076740 7.890724 5.746372 3.774059 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317722 0.000000 38 H 4.710023 2.458075 0.000000 39 H 6.280610 4.949823 4.294460 0.000000 40 H 4.741490 4.290160 4.949890 2.472453 0.000000 41 H 8.230985 8.829810 10.121372 7.384037 5.482515 42 H 11.088496 12.237651 13.923276 11.611193 9.522265 43 H 9.710562 11.139568 13.116397 11.558337 9.249070 44 H 6.064566 7.097554 9.047557 8.299475 6.114813 45 H 4.854261 5.511614 7.327030 6.669276 4.602889 46 H 5.806711 6.889496 8.470139 6.394081 4.056531 47 H 5.354198 6.961435 8.863243 7.540273 5.150429 48 H 6.693284 8.112036 9.929969 8.103302 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954649 4.498832 0.000000 45 H 4.572738 7.183111 6.061513 1.771510 0.000000 46 H 3.491729 6.394766 6.057132 4.763913 4.402876 47 H 4.895608 6.878817 5.992315 4.923308 4.823435 48 H 3.557421 5.140409 4.555967 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989271938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000024 -0.000010 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 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3513 3435. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000282 -0.000000607 -0.000000574 2 9 0.000000171 0.000000001 0.000000057 3 9 0.000000495 0.000000913 0.000000476 4 8 -0.000000193 0.000000256 0.000000092 5 7 -0.000000170 -0.000000115 0.000000160 6 7 -0.000000350 0.000000096 0.000000681 7 7 -0.000000808 0.000000227 0.000000800 8 7 0.000000306 -0.000000340 -0.000000097 9 7 -0.000000374 -0.000000380 -0.000000008 10 6 -0.000000321 0.000000273 0.000000633 11 6 0.000000305 0.000000890 0.000000509 12 6 -0.000000450 -0.000000136 0.000000310 13 6 0.000000551 0.000000095 -0.000000202 14 6 0.000000088 -0.000000276 -0.000000193 15 6 0.000000717 0.000000102 -0.000000394 16 6 -0.000000389 0.000000064 -0.000000536 17 6 -0.000000272 -0.000000587 -0.000000352 18 6 -0.000000276 -0.000000362 -0.000000321 19 6 -0.000000341 -0.000000414 -0.000000050 20 6 -0.000000133 -0.000000453 -0.000000153 21 6 -0.000000341 -0.000000489 -0.000000413 22 6 -0.000000220 -0.000000669 -0.000000251 23 6 -0.000000472 -0.000000275 -0.000000209 24 6 -0.000000042 -0.000000244 0.000000049 25 6 -0.000000317 -0.000000201 -0.000000087 26 6 0.000000104 0.000000357 0.000000085 27 6 0.000000288 0.000000592 0.000000149 28 6 0.000000719 0.000000542 0.000000086 29 6 0.000000464 0.000000639 0.000000358 30 6 0.000000360 0.000000397 0.000000033 31 6 0.000000242 0.000000154 0.000000203 32 1 -0.000000491 0.000000299 0.000000865 33 1 -0.000000222 0.000000105 0.000000574 34 1 0.000000034 0.000000057 0.000000116 35 1 0.000000182 -0.000000108 -0.000000383 36 1 -0.000000253 -0.000000772 -0.000000549 37 1 -0.000000527 -0.000000654 -0.000000460 38 1 -0.000000517 -0.000000724 -0.000000332 39 1 -0.000000100 -0.000000048 0.000000021 40 1 -0.000000005 -0.000000021 -0.000000250 41 1 0.000000395 0.000000510 0.000000202 42 1 0.000000608 0.000000737 0.000000243 43 1 0.000000382 0.000000352 0.000000050 44 1 -0.000000183 0.000000029 0.000000037 45 1 -0.000000190 -0.000000115 0.000000202 46 1 0.000000374 0.000000135 -0.000000359 47 1 0.000000367 -0.000000085 -0.000000539 48 1 0.000000521 0.000000253 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000088 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 94 DE= -1.96D-11 DEPred=-1.49D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00291 0.00332 0.00413 0.00785 Eigenvalues --- 0.01009 0.01091 0.01436 0.01567 0.01667 Eigenvalues --- 0.01826 0.01945 0.01984 0.02124 0.02140 Eigenvalues --- 0.02178 0.02191 0.02222 0.02226 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02290 0.02301 0.02311 0.02341 0.02496 Eigenvalues --- 0.02538 0.02761 0.03088 0.03303 0.03662 Eigenvalues --- 0.04284 0.04766 0.04973 0.05134 0.05434 Eigenvalues --- 0.05570 0.05652 0.06008 0.06582 0.06791 Eigenvalues --- 0.07345 0.08290 0.08957 0.09531 0.12700 Eigenvalues --- 0.15487 0.15651 0.15822 0.15953 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16023 0.16052 0.16680 0.17162 0.17672 Eigenvalues --- 0.19174 0.19386 0.21267 0.21997 0.22032 Eigenvalues --- 0.22502 0.23056 0.23310 0.23608 0.23746 Eigenvalues --- 0.24063 0.24642 0.24932 0.24993 0.25133 Eigenvalues --- 0.25231 0.25361 0.25851 0.26213 0.26714 Eigenvalues --- 0.27986 0.29048 0.29539 0.30442 0.31212 Eigenvalues --- 0.32839 0.33870 0.34215 0.34533 0.34623 Eigenvalues --- 0.34729 0.34943 0.35005 0.35114 0.35472 Eigenvalues --- 0.35533 0.35555 0.35582 0.35593 0.35653 Eigenvalues --- 0.35835 0.35949 0.36077 0.36268 0.37132 Eigenvalues --- 0.39511 0.39781 0.40512 0.42495 0.42855 Eigenvalues --- 0.43436 0.44480 0.45750 0.46102 0.46734 Eigenvalues --- 0.47143 0.47255 0.47431 0.47802 0.48168 Eigenvalues --- 0.48405 0.48803 0.50180 0.51947 0.52425 Eigenvalues --- 0.53085 0.53951 0.55549 0.59631 0.62660 Eigenvalues --- 0.66380 0.84674 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.96621462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22467237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 -1.07227 D48 -0.01604 -0.00000 0.00000 -0.00000 -0.00000 -0.01604 D49 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D50 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 D51 -1.06052 0.00000 0.00000 0.00000 0.00000 -1.06052 D52 -2.11073 -0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04916 -0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09439 0.00000 0.00000 0.00001 0.00001 3.09440 D56 -1.09615 0.00000 0.00000 0.00000 0.00000 -1.09614 D57 -1.14520 0.00000 0.00000 0.00001 0.00001 -1.14519 D58 0.95024 0.00000 0.00000 0.00001 0.00001 0.95025 D59 3.04289 -0.00000 0.00000 0.00000 0.00000 3.04289 D60 3.07541 -0.00000 0.00000 0.00000 0.00000 3.07542 D61 -1.11233 -0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 -0.00000 0.00000 0.00000 0.00000 0.98031 D63 2.37982 -0.00000 0.00000 -0.00001 -0.00001 2.37981 D64 -0.79167 -0.00000 0.00000 -0.00001 -0.00001 -0.79168 D65 -1.75182 -0.00000 0.00000 -0.00001 -0.00001 -1.75183 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0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.204169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928304 6.666320 2 9 0 -2.012127 10.806855 2.820627 3 9 0 2.347940 9.408369 -0.072971 4 8 0 1.087465 8.426230 4.446923 5 7 0 1.127590 11.186089 5.097255 6 7 0 2.117625 10.906779 5.974742 7 7 0 2.737403 12.579403 4.591098 8 7 0 -0.487010 7.382603 6.488839 9 7 0 3.761057 4.252744 12.000349 10 6 0 3.055588 11.765470 5.631110 11 6 0 1.519780 12.182380 4.282824 12 6 0 -0.105043 10.428596 5.106129 13 6 0 -0.056469 9.192654 4.168624 14 6 0 -1.346571 8.331804 4.367054 15 6 0 -1.353510 7.107218 3.441433 16 6 0 -1.470717 7.876726 5.798014 17 6 0 -2.190347 7.236032 8.031309 18 6 0 -0.870740 7.019000 7.765151 19 6 0 2.981795 4.723979 11.286726 20 6 0 0.123782 6.437846 8.684453 21 6 0 -0.112219 6.381187 10.061852 22 6 0 0.818531 5.818613 10.917112 23 6 0 2.013403 5.306749 10.403148 24 6 0 2.264192 5.366744 9.030199 25 6 0 1.324701 5.928498 8.182361 26 6 0 0.058022 9.654070 2.719148 27 6 0 1.168259 9.311380 1.951946 28 6 0 1.265867 9.754710 0.644587 29 6 0 0.293968 10.539150 0.050137 30 6 0 -0.818772 10.888934 0.804415 31 6 0 -0.913278 10.444057 2.109437 32 1 0 4.001369 11.812113 6.152070 33 1 0 0.892570 12.581576 3.498829 34 1 0 0.947416 8.008159 5.317033 35 1 0 -2.208148 8.960394 4.131998 36 1 0 -2.740267 7.012010 8.932413 37 1 0 -1.024449 6.795882 10.475530 38 1 0 0.629894 5.780515 11.983616 39 1 0 3.191991 4.971212 8.633531 40 1 0 1.514387 5.970783 7.117110 41 1 0 1.950702 8.702595 2.383681 42 1 0 0.410672 10.865272 -0.976100 43 1 0 -1.614032 11.500569 0.395475 44 1 0 -0.927000 11.085906 4.822157 45 1 0 -0.255372 10.104992 6.135541 46 1 0 -0.463316 6.500791 3.615261 47 1 0 -2.237192 6.493037 3.627211 48 1 0 -1.365120 7.414031 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794042 0.000000 5 N 5.467644 3.896753 5.601855 2.835729 0.000000 6 N 5.938895 5.197430 6.234830 3.090078 1.352097 7 N 7.652135 5.369779 5.653377 4.471233 2.188382 8 N 2.551974 5.244737 7.429537 2.781645 4.360040 9 N 9.344390 12.670964 13.203879 9.034396 10.132083 10 C 7.221287 5.873628 6.212344 4.052941 2.082753 11 C 6.630909 4.062569 5.230099 3.784506 1.345254 12 C 4.112718 3.000595 5.820745 2.422003 1.446810 13 C 4.043130 2.871819 4.880455 1.404792 2.497625 14 C 2.845481 2.993372 5.875562 2.437176 3.847285 15 C 3.701199 3.808739 5.598845 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265459 17 C 1.719293 6.319315 9.539101 5.000844 5.934672 18 C 2.540948 6.332372 8.803701 4.101890 5.336256 19 C 8.190418 11.559216 12.303983 8.004877 9.138189 20 C 3.986012 7.618058 9.511222 4.779018 6.035017 21 C 4.702221 8.696639 10.859597 6.094987 7.019361 22 C 6.074580 9.922110 11.662220 6.981070 7.923134 23 C 6.760691 10.195621 11.255411 6.787130 7.968927 24 C 6.291606 9.297338 9.960394 5.634852 7.115103 25 C 4.977275 7.980037 9.017041 4.499827 6.099098 26 C 5.267765 2.371651 3.619395 2.356385 3.024310 27 C 6.425999 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156245 30 C 6.911633 2.344343 3.604156 4.792339 4.722828 31 C 5.598147 1.358265 4.058460 3.679462 3.693618 32 H 7.999940 6.947748 6.874805 4.781481 3.124604 33 H 6.828868 3.470859 4.994507 4.266587 2.134850 34 H 4.147476 4.777410 5.742317 0.975443 3.190612 35 H 2.841472 2.273222 6.216139 3.353443 4.124632 36 H 2.455449 7.230834 10.617407 6.063923 6.862338 37 H 4.426259 8.698330 11.378443 6.592595 7.268495 38 H 6.772889 10.779830 12.707254 8.000682 8.768688 39 H 7.115420 9.743071 9.808362 5.821844 7.442559 40 H 4.917052 7.367745 8.013056 3.652585 5.606143 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123931 43 H 7.343914 2.553641 4.504882 5.758809 5.451800 44 H 4.190475 2.293795 6.123858 3.357491 2.075344 45 H 3.522588 3.816733 6.768171 2.733657 2.039459 46 H 4.201004 4.644615 5.473594 2.608429 5.165201 47 H 3.440715 4.394344 6.573731 3.932240 5.958819 48 H 4.593726 3.480182 4.883790 3.354574 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403514 0.000000 9 N 9.126061 11.192770 7.630126 0.000000 10 C 1.317273 1.358438 5.700458 9.874510 0.000000 11 C 2.201627 1.317294 5.650803 11.289935 2.085760 12 C 2.433804 3.601489 3.366877 10.030859 3.471661 13 C 3.305597 4.410699 2.974063 10.015594 4.294548 14 C 4.606061 5.896705 2.478265 10.049566 5.724238 15 C 5.736122 6.928355 3.180148 10.371203 6.777474 16 C 4.699856 6.424958 1.299645 8.886712 5.969726 17 C 6.021833 8.041727 2.302619 7.750644 7.334617 18 C 5.220222 7.349244 1.381459 6.858761 6.519139 19 C 8.197011 10.324672 6.490039 1.156965 9.031835 20 C 5.593684 7.829769 2.467053 5.385128 6.804555 21 C 6.492893 8.744562 3.729574 4.826003 7.658785 22 C 7.211387 9.455623 4.874434 3.504826 8.265068 23 C 7.140167 9.337858 5.087539 2.591577 8.097751 24 C 6.328450 8.482452 4.253388 3.507619 7.288608 25 C 5.503235 7.689436 2.874846 4.829183 6.601143 26 C 4.050942 4.386439 4.434771 11.359026 4.682193 27 C 4.430516 4.484117 5.200336 11.544816 4.808410 28 C 5.519357 5.071415 6.546354 12.862773 5.666715 29 C 6.209817 5.545569 7.213224 13.940845 6.346469 30 C 5.946009 5.462878 6.687084 13.797202 6.251077 31 C 4.933667 4.903653 5.360352 12.570279 5.468109 32 H 2.097514 2.150111 6.315023 9.560553 1.080776 33 H 3.230457 2.143937 6.154082 12.242283 3.145044 34 H 3.194365 4.962591 1.955000 8.166175 4.319771 35 H 5.088854 6.145443 3.317596 10.940947 6.150017 36 H 6.893196 8.935756 3.344482 7.700194 8.190599 37 H 6.857783 9.067920 4.065315 5.629715 8.050585 38 H 8.037319 10.262348 5.831530 3.484041 9.058588 39 H 6.591993 8.627426 4.893829 3.489340 7.429339 40 H 5.102250 7.179858 2.528547 5.643156 6.177532 41 H 4.216872 4.530036 4.953498 10.749831 4.598671 42 H 7.157486 6.272608 8.286141 14.944525 7.173643 43 H 6.738402 6.140205 7.440222 14.700192 7.020498 44 H 3.260411 3.963807 4.084835 10.963412 4.120342 45 H 2.509947 4.179080 2.754974 9.207414 3.738194 46 H 5.625045 6.938759 3.005927 9.654467 6.645538 47 H 6.629966 7.919566 3.470357 10.540747 7.734836 48 H 6.094972 6.952545 4.187801 11.337921 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481805 17 C 7.230667 4.806000 4.827229 3.916559 4.667318 18 C 6.670959 4.391132 4.280517 3.673818 4.351482 19 C 10.335370 8.959409 8.936861 8.923733 9.274876 20 C 7.370401 5.364965 5.292841 4.938516 5.488143 21 C 8.349516 6.398497 6.529747 6.144856 6.774797 22 C 9.219710 7.474788 7.595517 7.342142 7.890757 23 C 9.218261 7.666782 7.632426 7.541539 7.939980 24 C 8.339341 6.828905 6.607417 6.601069 6.881230 25 C 7.372617 5.635446 5.354665 5.241006 5.571230 26 C 3.312729 2.514789 1.525449 2.537097 3.000096 27 C 3.714728 3.580271 2.535294 3.621696 3.665545 28 C 4.381190 4.715811 3.805695 4.765108 4.657542 29 C 4.703028 5.072918 4.347159 5.118547 5.098356 30 C 4.386475 4.384754 3.844005 4.416999 4.641248 31 C 3.696641 3.103812 2.557417 3.121889 3.619740 32 H 3.128811 4.457660 5.221271 6.625654 7.626161 33 H 1.080463 2.866002 3.582470 4.881406 5.917497 34 H 4.338354 2.647767 1.931232 2.503913 3.102231 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154716 5.766967 5.886566 4.952449 5.664188 37 H 8.592850 6.547700 6.816052 6.306845 7.048669 38 H 10.053754 8.333344 8.554992 8.272092 8.869212 39 H 8.586378 7.286703 6.950429 7.077778 7.223710 40 H 6.827675 5.151572 4.641294 4.617608 4.798637 41 H 3.987649 3.823205 2.730369 3.865651 3.818623 42 H 5.533641 6.119654 5.429922 6.168927 6.062170 43 H 5.039556 5.061268 4.689256 5.087833 5.352314 44 H 2.734935 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028610 2.501398 3.717470 1.398619 22 C 5.973412 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397761 26 C 3.869807 6.254688 5.767872 10.308135 6.777409 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987854 8.559758 12.934511 9.560391 30 C 5.868088 8.212972 7.964355 12.740872 9.099208 31 C 4.528524 6.854991 6.612105 11.494065 7.768916 32 H 6.749544 7.925238 7.022351 8.811689 7.094462 33 H 5.745171 7.656539 7.228625 11.258687 8.076332 34 H 2.469005 4.220075 3.205840 7.110680 3.805754 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821466 2.743586 2.723887 4.582664 2.157448 38 H 6.860637 5.068828 4.645556 2.670835 3.401869 39 H 6.182477 5.870404 4.631770 2.672966 3.401105 40 H 3.779349 4.020158 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953604 10.630648 43 H 6.506935 8.764951 8.657314 13.625826 9.867031 44 H 3.398052 5.168775 5.020369 9.876408 6.133998 45 H 2.560499 3.945757 3.543679 8.122147 4.482039 46 H 2.769921 4.798405 4.201919 8.595186 5.103464 47 H 2.685976 4.466578 4.389349 9.435866 5.581482 48 H 3.436686 5.699917 5.408048 10.257099 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040898 9.082715 9.042487 7.942148 6.732835 27 C 8.717581 9.627873 9.390109 8.176972 7.091293 28 C 10.097755 11.009893 10.750474 9.516795 8.453484 29 C 10.848414 11.859587 11.726863 10.548795 9.404977 30 C 10.320811 11.430466 11.459393 10.376067 9.145190 31 C 8.966020 10.097972 10.185433 9.152725 7.891720 32 H 7.855123 8.292052 8.021436 7.269401 6.775216 33 H 9.084475 10.038629 10.092027 9.194085 8.147739 34 H 5.126711 6.014283 5.856834 4.743265 3.560539 35 H 6.797676 8.066557 8.396305 7.543774 6.170807 36 H 2.929198 4.245971 5.260072 5.268878 4.273235 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282445 9.078470 8.709051 7.443277 6.458497 42 H 11.925469 12.926083 12.765313 11.566995 10.444357 43 H 11.040940 12.202739 12.315649 11.279312 10.015973 44 H 7.088910 8.242556 8.555237 7.784609 6.554387 45 H 5.413237 6.510740 6.810503 6.097397 4.912149 46 H 6.457252 7.444832 7.323611 6.168218 4.937907 47 H 6.777361 7.933156 8.086295 7.122028 5.809922 48 H 7.837637 8.941632 8.944128 7.835754 6.553176 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649887 6.484462 7.252507 7.258336 33 H 3.142398 3.628090 4.034504 4.052568 3.612976 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308595 8.324097 9.605184 10.027070 9.207987 37 H 8.336812 9.153533 10.518918 11.155227 10.503610 38 H 10.057924 10.648532 12.032135 12.851669 12.376151 39 H 8.168895 8.220470 9.508682 10.633679 10.601920 40 H 5.918587 6.161031 7.501561 8.503029 8.335584 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024023 45 H 3.460244 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650762 4.733177 5.439847 5.223313 47 H 4.010575 4.727226 5.639679 5.964332 5.413317 48 H 2.673698 3.195870 3.932202 4.244271 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124178 4.158894 0.000000 34 H 4.436718 4.949140 4.921892 0.000000 35 H 2.822888 7.125384 4.809191 3.502663 0.000000 36 H 7.853014 8.730461 8.587281 5.259495 5.208007 37 H 9.127598 8.313466 9.264101 5.654021 6.806368 38 H 11.028573 9.041789 10.877272 7.036088 8.933869 39 H 9.453522 7.321930 9.464150 5.025964 8.083247 40 H 7.140065 6.421645 7.561825 2.777162 5.630802 41 H 3.363077 5.298594 4.172493 3.177008 4.518751 42 H 3.383904 8.037439 4.816940 6.932151 6.048094 43 H 2.131886 8.047868 4.133090 6.555889 4.557090 44 H 2.787653 5.156051 2.701677 3.637426 2.575940 45 H 4.093570 4.586325 3.795192 2.552130 3.022850 46 H 4.244917 7.387757 6.231206 2.675509 3.059592 47 H 4.434743 8.578294 6.847058 3.910604 2.518631 48 H 3.076742 7.890723 5.746370 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317747 0.000000 38 H 4.710032 2.458078 0.000000 39 H 6.280595 4.949823 4.294459 0.000000 40 H 4.741472 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829785 10.121356 7.384081 5.482565 42 H 11.088493 12.237619 13.923256 11.611231 9.522303 43 H 9.710555 11.139533 13.116373 11.558370 9.249103 44 H 6.064550 7.097494 9.047518 8.299526 6.114872 45 H 4.854249 5.511551 7.326990 6.669330 4.602957 46 H 5.806716 6.889501 8.470140 6.394053 4.056496 47 H 5.354212 6.961461 8.863260 7.540241 5.150387 48 H 6.693292 8.112038 9.929969 8.103283 5.716632 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394775 6.057141 4.763914 4.402876 47 H 4.895607 6.878815 5.992314 4.923307 4.823438 48 H 3.557413 5.140409 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986039656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000022 0.000010 -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 2815. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000193 -0.000000473 -0.000000465 2 9 0.000000045 0.000000079 -0.000000047 3 9 0.000000638 0.000000840 0.000000369 4 8 0.000000201 0.000000181 0.000000109 5 7 -0.000000269 -0.000000008 0.000000562 6 7 -0.000000442 0.000000237 0.000000331 7 7 -0.000000085 0.000000400 0.000000839 8 7 -0.000000026 -0.000000153 -0.000000353 9 7 -0.000000432 -0.000000364 -0.000000058 10 6 -0.000000379 0.000000300 0.000000716 11 6 -0.000000342 0.000000121 0.000000645 12 6 -0.000000033 0.000000127 0.000000164 13 6 0.000000027 0.000000063 0.000000097 14 6 0.000000111 -0.000000007 -0.000000266 15 6 0.000000373 0.000000024 -0.000000381 16 6 0.000000167 -0.000000336 -0.000000183 17 6 -0.000000326 -0.000000551 -0.000000477 18 6 -0.000000098 -0.000000360 -0.000000470 19 6 -0.000000369 -0.000000351 -0.000000100 20 6 -0.000000214 -0.000000397 -0.000000211 21 6 -0.000000434 -0.000000571 -0.000000201 22 6 -0.000000509 -0.000000561 -0.000000231 23 6 -0.000000211 -0.000000439 -0.000000084 24 6 -0.000000076 -0.000000197 -0.000000097 25 6 -0.000000006 -0.000000192 -0.000000282 26 6 0.000000233 0.000000277 0.000000109 27 6 0.000000385 0.000000481 0.000000212 28 6 0.000000509 0.000000673 0.000000233 29 6 0.000000463 0.000000599 0.000000245 30 6 0.000000366 0.000000406 0.000000115 31 6 0.000000306 0.000000241 -0.000000040 32 1 -0.000000443 0.000000315 0.000000855 33 1 -0.000000228 0.000000340 0.000000462 34 1 0.000000097 0.000000107 -0.000000004 35 1 0.000000128 -0.000000155 -0.000000261 36 1 -0.000000295 -0.000000724 -0.000000585 37 1 -0.000000465 -0.000000778 -0.000000391 38 1 -0.000000598 -0.000000749 -0.000000262 39 1 0.000000001 -0.000000010 -0.000000038 40 1 0.000000077 -0.000000022 -0.000000099 41 1 0.000000393 0.000000516 0.000000249 42 1 0.000000600 0.000000738 0.000000284 43 1 0.000000348 0.000000366 0.000000089 44 1 -0.000000203 -0.000000091 0.000000147 45 1 -0.000000278 -0.000000150 0.000000038 46 1 0.000000480 0.000000114 -0.000000332 47 1 0.000000481 -0.000000063 -0.000000581 48 1 0.000000524 0.000000156 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000063 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 95 DE= 4.09D-12 DEPred=-2.20D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00261 0.00321 0.00357 0.00789 Eigenvalues --- 0.01007 0.01094 0.01426 0.01598 0.01678 Eigenvalues --- 0.01827 0.01944 0.02002 0.02124 0.02141 Eigenvalues --- 0.02178 0.02190 0.02222 0.02227 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02320 0.02340 0.02499 Eigenvalues --- 0.02541 0.02752 0.03088 0.03313 0.03666 Eigenvalues --- 0.04362 0.04773 0.05065 0.05141 0.05468 Eigenvalues --- 0.05588 0.05663 0.06003 0.06610 0.06879 Eigenvalues --- 0.07370 0.08294 0.09064 0.09555 0.12733 Eigenvalues --- 0.15560 0.15757 0.15862 0.15990 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16025 0.16056 0.16718 0.17470 0.17683 Eigenvalues --- 0.19234 0.19493 0.21262 0.22031 0.22307 Eigenvalues --- 0.22831 0.23076 0.23344 0.23612 0.23823 Eigenvalues --- 0.24100 0.24641 0.24957 0.24996 0.25133 Eigenvalues --- 0.25354 0.25414 0.25854 0.26461 0.27074 Eigenvalues --- 0.28101 0.29101 0.29540 0.30469 0.31211 Eigenvalues --- 0.32866 0.33934 0.34265 0.34586 0.34728 Eigenvalues --- 0.34780 0.34967 0.35062 0.35146 0.35478 Eigenvalues --- 0.35533 0.35567 0.35590 0.35604 0.35661 Eigenvalues --- 0.35856 0.35967 0.36083 0.36289 0.37329 Eigenvalues --- 0.39525 0.39805 0.40743 0.42616 0.42868 Eigenvalues --- 0.43433 0.44491 0.46100 0.46276 0.46734 Eigenvalues --- 0.47167 0.47272 0.47447 0.47895 0.48173 Eigenvalues --- 0.48498 0.48897 0.50370 0.51964 0.52454 Eigenvalues --- 0.53086 0.53958 0.55597 0.59711 0.62683 Eigenvalues --- 0.66645 0.84079 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.60186706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42445 0.57555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 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0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000019 0.000004 NO Predicted change in Energy=-2.920761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928300 6.666320 2 9 0 -2.012126 10.806861 2.820627 3 9 0 2.347935 9.408359 -0.072973 4 8 0 1.087462 8.426228 4.446922 5 7 0 1.127596 11.186085 5.097255 6 7 0 2.117631 10.906770 5.974741 7 7 0 2.737418 12.579387 4.591093 8 7 0 -0.487013 7.382608 6.488841 9 7 0 3.761063 4.252758 12.000349 10 6 0 3.055599 11.765454 5.631106 11 6 0 1.519793 12.182371 4.282821 12 6 0 -0.105040 10.428597 5.106129 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346575 8.331809 4.367057 15 6 0 -1.353521 7.107223 3.441434 16 6 0 -1.470720 7.876729 5.798016 17 6 0 -2.190351 7.236027 8.031308 18 6 0 -0.870743 7.018999 7.765152 19 6 0 2.981800 4.723990 11.286727 20 6 0 0.123781 6.437848 8.684453 21 6 0 -0.112235 6.381157 10.061849 22 6 0 0.818517 5.818586 10.917109 23 6 0 2.013406 5.306757 10.403149 24 6 0 2.264210 5.366784 9.030204 25 6 0 1.324717 5.928534 8.182366 26 6 0 0.058020 9.654069 2.719148 27 6 0 1.168256 9.311375 1.951946 28 6 0 1.265863 9.754704 0.644586 29 6 0 0.293967 10.539146 0.050135 30 6 0 -0.818772 10.888935 0.804415 31 6 0 -0.913278 10.444060 2.109437 32 1 0 4.001381 11.812093 6.152066 33 1 0 0.892584 12.581570 3.498826 34 1 0 0.947414 8.008159 5.317034 35 1 0 -2.208151 8.960402 4.132003 36 1 0 -2.740272 7.012002 8.932411 37 1 0 -1.024478 6.795823 10.475525 38 1 0 0.629868 5.780463 11.983610 39 1 0 3.192021 4.971280 8.633539 40 1 0 1.514414 5.970843 7.117118 41 1 0 1.950696 8.702588 2.383680 42 1 0 0.410671 10.865268 -0.976101 43 1 0 -1.614030 11.500573 0.395475 44 1 0 -0.926994 11.085910 4.822157 45 1 0 -0.255371 10.104994 6.135541 46 1 0 -0.463327 6.500795 3.615259 47 1 0 -2.237204 6.493044 3.627215 48 1 0 -1.365134 7.414037 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233166 4.794040 0.000000 5 N 5.467653 3.896755 5.601856 2.835728 0.000000 6 N 5.938902 5.197433 6.234831 3.090076 1.352097 7 N 7.652144 5.369782 5.653372 4.471227 2.188382 8 N 2.551974 5.244738 7.429535 2.781644 4.360036 9 N 9.344391 12.670962 13.203873 9.034393 10.132072 10 C 7.221294 5.873630 6.212343 4.052936 2.082753 11 C 6.630919 4.062572 5.230096 3.784502 1.345253 12 C 4.112727 3.000596 5.820745 2.422003 1.446810 13 C 4.043133 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701193 3.808738 5.598844 2.951132 5.053197 16 C 1.736481 4.212320 7.169137 2.944775 4.265460 17 C 1.719293 6.319321 9.539100 5.000846 5.934678 18 C 2.540948 6.332376 8.803700 4.101891 5.336257 19 C 8.190419 11.559215 12.303978 8.004874 9.138178 20 C 3.986013 7.618060 9.511220 4.779017 6.035014 21 C 4.702221 8.696651 10.859604 6.094998 7.019381 22 C 6.074580 9.922119 11.662225 6.981078 7.923148 23 C 6.760692 10.195621 11.255407 6.787128 7.968919 24 C 6.291608 9.297329 9.960379 5.634838 7.115071 25 C 4.977277 7.980027 9.017027 4.499812 6.099066 26 C 5.267768 2.371652 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648570 3.661852 28 C 7.587515 4.072764 1.343772 4.031679 4.679127 29 C 7.827365 3.614604 2.347897 4.942246 5.156247 30 C 6.911637 2.344343 3.604156 4.792339 4.722830 31 C 5.598152 1.358265 4.058460 3.679462 3.693620 32 H 7.999947 6.947750 6.874804 4.781477 3.124604 33 H 6.828880 3.470862 4.994503 4.266583 2.134850 34 H 4.147479 4.777411 5.742316 0.975443 3.190608 35 H 2.841472 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230840 10.617406 6.063925 6.862346 37 H 4.426258 8.698353 11.378459 6.592615 7.268536 38 H 6.772888 10.779845 12.707264 8.000696 8.768715 39 H 7.115423 9.743054 9.808338 5.821821 7.442510 40 H 4.917056 7.367726 8.013031 3.652554 5.606088 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859228 4.504276 2.586739 5.984659 6.123933 43 H 7.343919 2.553640 4.504883 5.758808 5.451802 44 H 4.190487 2.293796 6.123858 3.357491 2.075345 45 H 3.522597 3.816734 6.768171 2.733658 2.039459 46 H 4.200999 4.644613 5.473589 2.608429 5.165200 47 H 3.440705 4.394344 6.573731 3.932241 5.958819 48 H 4.593720 3.480179 4.883792 3.354578 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403508 0.000000 9 N 9.126045 11.192751 7.630127 0.000000 10 C 1.317273 1.358438 5.700452 9.874490 0.000000 11 C 2.201627 1.317294 5.650798 11.289920 2.085760 12 C 2.433804 3.601489 3.366875 10.030854 3.471661 13 C 3.305596 4.410697 2.974062 10.015591 4.294547 14 C 4.606060 5.896703 2.478265 10.049566 5.724236 15 C 5.736122 6.928353 3.180151 10.371209 6.777472 16 C 4.699855 6.424957 1.299644 8.886713 5.969724 17 C 6.021838 8.041734 2.302619 7.750646 7.334622 18 C 5.220221 7.349244 1.381460 6.858762 6.519137 19 C 8.196996 10.324655 6.490040 1.156965 9.031817 20 C 5.593679 7.829764 2.467054 5.385128 6.804549 21 C 6.492914 8.744584 3.729578 4.826003 7.658807 22 C 7.211402 9.455638 4.874437 3.504826 8.265084 23 C 7.140155 9.337844 5.087540 2.591576 8.097736 24 C 6.328411 8.482410 4.253386 3.507619 7.288563 25 C 5.503195 7.689396 2.874842 4.829183 6.601100 26 C 4.050944 4.386437 4.434770 11.359023 4.682193 27 C 4.430517 4.484113 5.200334 11.544812 4.808408 28 C 5.519359 5.071412 6.546353 12.862768 5.666715 29 C 6.209819 5.545568 7.213224 13.940841 6.346470 30 C 5.946011 5.462878 6.687084 13.797198 6.251079 31 C 4.933669 4.903654 5.360352 12.570276 5.468110 32 H 2.097514 2.150111 6.315016 9.560529 1.080776 33 H 3.230457 2.143937 6.154079 12.242271 3.145044 34 H 3.194360 4.962583 1.955000 8.166172 4.319763 35 H 5.088853 6.145443 3.317595 10.940946 6.150016 36 H 6.893203 8.935765 3.344482 7.700197 8.190607 37 H 6.857827 9.067967 4.065321 5.629714 8.050631 38 H 8.037348 10.262380 5.831533 3.484041 9.058620 39 H 6.591932 8.627359 4.893825 3.489340 7.429268 40 H 5.102183 7.179790 2.528541 5.643155 6.177459 41 H 4.216872 4.530030 4.953496 10.749826 4.598667 42 H 7.157489 6.272607 8.286140 14.944520 7.173644 43 H 6.738405 6.140207 7.440222 14.700189 7.020500 44 H 3.260411 3.963809 4.084834 10.963407 4.120343 45 H 2.509947 4.179081 2.754971 9.207410 3.738195 46 H 5.625044 6.938754 3.005932 9.654475 6.645534 47 H 6.629965 7.919563 3.470359 10.540753 7.734834 48 H 6.094974 6.952544 4.187804 11.337927 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975873 2.527188 1.506703 2.481805 17 C 7.230674 4.806007 4.827232 3.916559 4.667314 18 C 6.670959 4.391135 4.280518 3.673818 4.351482 19 C 10.335357 8.959404 8.936858 8.923734 9.274882 20 C 7.370398 5.364965 5.292841 4.938517 5.488145 21 C 8.349537 6.398515 6.529757 6.144860 6.774796 22 C 9.219725 7.474801 7.595525 7.342146 7.890758 23 C 9.218251 7.666778 7.632424 7.541540 7.939985 24 C 8.339306 6.828885 6.607405 6.601067 6.881239 25 C 7.372583 5.635424 5.354651 5.241003 5.571239 26 C 3.312728 2.514789 1.525449 2.537097 3.000095 27 C 3.714725 3.580271 2.535294 3.621696 3.665545 28 C 4.381188 4.715811 3.805695 4.765108 4.657541 29 C 4.703027 5.072918 4.347160 5.118547 5.098355 30 C 4.386476 4.384754 3.844005 4.417000 4.641247 31 C 3.696642 3.103813 2.557418 3.121890 3.619738 32 H 3.128811 4.457660 5.221269 6.625651 7.626159 33 H 1.080463 2.866003 3.582469 4.881406 5.917496 34 H 4.338348 2.647766 1.931232 2.503915 3.102235 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154725 5.766975 5.886569 4.952448 5.664183 37 H 8.592893 6.547735 6.816072 6.306853 7.048665 38 H 10.053783 8.333366 8.555005 8.272096 8.869211 39 H 8.586323 7.286670 6.950408 7.077774 7.223722 40 H 6.827617 5.151532 4.641267 4.617603 4.798652 41 H 3.987645 3.823205 2.730369 3.865651 3.818624 42 H 5.533641 6.119654 5.429922 6.168927 6.062169 43 H 5.039559 5.061269 4.689257 5.087834 5.352312 44 H 2.734936 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054644 4.216479 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308132 6.777409 27 C 4.880027 7.248859 6.573118 10.557991 7.394237 28 C 6.129724 8.535386 7.921593 11.895700 8.771850 29 C 6.575767 8.987856 8.559759 12.934507 9.560390 30 C 5.868089 8.212975 7.964356 12.740869 9.099208 31 C 4.528525 6.854994 6.612107 11.494063 7.768917 32 H 6.749542 7.925243 7.022348 8.811667 7.094454 33 H 5.745173 7.656548 7.228628 11.258676 8.076331 34 H 2.469006 4.220076 3.205841 7.110677 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821471 2.743581 2.723888 4.582664 2.157449 38 H 6.860640 5.068826 4.645556 2.670835 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779346 4.020164 2.684688 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805950 6.940203 42 H 7.639349 10.053364 9.635628 13.953600 10.630648 43 H 6.506937 8.764955 8.657316 13.625824 9.867032 44 H 3.398056 5.168784 5.020373 9.876404 6.133999 45 H 2.560500 3.945765 3.543682 8.122143 4.482039 46 H 2.769921 4.798402 4.201921 8.595194 5.103468 47 H 2.685974 4.466571 4.389347 9.435872 5.581483 48 H 3.436686 5.699914 5.408049 10.257105 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040908 9.082723 9.042485 7.942135 6.732822 27 C 8.717590 9.627879 9.390106 8.176959 7.091279 28 C 10.097763 11.009899 10.750470 9.516781 8.453471 29 C 10.848423 11.859594 11.726861 10.548783 9.404965 30 C 10.320821 11.430474 11.459391 10.376056 9.145178 31 C 8.966031 10.097981 10.185432 9.152714 7.891708 32 H 7.855145 8.292067 8.021418 7.269350 6.775168 33 H 9.084496 10.038644 10.092018 9.194055 8.147710 34 H 5.126721 6.014291 5.856832 4.743253 3.560523 35 H 6.797679 8.066560 8.396305 7.543770 6.170803 36 H 2.929193 4.245969 5.260075 5.268885 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282452 9.078475 8.709046 7.443263 6.458482 42 H 11.925478 12.926090 12.765310 11.566982 10.444345 43 H 11.040951 12.202747 12.315648 11.279301 10.015963 44 H 7.088929 8.242570 8.555235 7.784590 6.554367 45 H 5.413257 6.510755 6.810500 6.097376 4.912127 46 H 6.457252 7.444834 7.323618 6.168230 4.937920 47 H 6.777354 7.933151 8.086300 7.122041 5.809935 48 H 7.837638 8.941633 8.944133 7.835762 6.553184 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484461 7.252508 7.258337 33 H 3.142397 3.628086 4.034501 4.052567 3.612977 34 H 3.201414 3.615378 4.998359 5.879890 5.637554 35 H 2.759142 4.034347 4.986158 5.041297 4.089311 36 H 7.308597 8.324097 9.605185 10.027072 9.207991 37 H 8.336832 9.153551 10.518936 11.155246 10.503631 38 H 10.057937 10.648544 12.032146 12.851681 12.376165 39 H 8.168874 8.220447 9.508659 10.633658 10.601900 40 H 5.918562 6.161005 7.501536 8.503007 8.335562 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024024 45 H 3.460244 4.489878 5.708541 6.125554 5.417830 46 H 3.319331 3.650759 4.733173 5.439843 5.223309 47 H 4.010576 4.727226 5.639679 5.964333 5.413318 48 H 2.673699 3.195872 3.932203 4.244271 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436718 4.949131 4.921887 0.000000 35 H 2.822891 7.125383 4.809193 3.502664 0.000000 36 H 7.853018 8.730467 8.587291 5.259497 5.208006 37 H 9.127619 8.313514 9.264143 5.654039 6.806376 38 H 11.028587 9.041823 10.877300 7.036100 8.933873 39 H 9.453503 7.321850 9.464101 5.025943 8.083241 40 H 7.140044 6.421567 7.561774 2.777130 5.630796 41 H 3.363077 5.298590 4.172488 3.177007 4.518752 42 H 3.383904 8.037440 4.816940 6.932151 6.048097 43 H 2.131886 8.047870 4.133092 6.555889 4.557092 44 H 2.787654 5.156052 2.701679 3.637425 2.575939 45 H 4.093570 4.586326 3.795193 2.552129 3.022847 46 H 4.244914 7.387753 6.231203 2.675514 3.059592 47 H 4.434744 8.578291 6.847058 3.910607 2.518632 48 H 3.076741 7.890723 5.746370 3.774054 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317732 0.000000 38 H 4.710027 2.458076 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829801 10.121367 7.384056 5.482537 42 H 11.088494 12.237638 13.923269 11.611210 9.522281 43 H 9.710559 11.139553 13.116387 11.558351 9.249084 44 H 6.064560 7.097529 9.047541 8.299496 6.114837 45 H 4.854257 5.511589 7.327014 6.669298 4.602916 46 H 5.806713 6.889498 8.470139 6.394069 4.056516 47 H 5.354204 6.961446 8.863251 7.540261 5.150413 48 H 6.693287 8.112036 9.929969 8.103294 5.716644 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491732 6.394770 6.057137 4.763914 4.402876 47 H 4.895607 6.878815 5.992314 4.923307 4.823437 48 H 3.557416 5.140408 4.555969 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987350868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000138 -0.000000469 -0.000000575 2 9 0.000000136 0.000000023 -0.000000036 3 9 0.000000603 0.000000872 0.000000392 4 8 -0.000000016 0.000000217 0.000000151 5 7 0.000000074 0.000000009 0.000000460 6 7 -0.000000571 0.000000262 0.000000227 7 7 -0.000000309 0.000000612 0.000000652 8 7 -0.000000021 -0.000000323 0.000000044 9 7 -0.000000414 -0.000000373 -0.000000041 10 6 -0.000000394 -0.000000016 0.000000987 11 6 -0.000000452 0.000000182 0.000000631 12 6 -0.000000134 0.000000098 0.000000249 13 6 0.000000274 0.000000137 -0.000000079 14 6 0.000000114 -0.000000118 -0.000000289 15 6 0.000000533 0.000000039 -0.000000405 16 6 0.000000056 -0.000000209 -0.000000278 17 6 -0.000000065 -0.000000617 -0.000000391 18 6 0.000000007 -0.000000349 -0.000000564 19 6 -0.000000153 -0.000000502 0.000000116 20 6 -0.000000194 -0.000000413 -0.000000261 21 6 -0.000000393 -0.000000461 -0.000000527 22 6 -0.000000516 -0.000000503 -0.000000141 23 6 -0.000000374 -0.000000335 -0.000000227 24 6 -0.000000122 -0.000000214 -0.000000300 25 6 -0.000000332 -0.000000160 -0.000000128 26 6 0.000000210 0.000000298 0.000000049 27 6 0.000000277 0.000000543 0.000000254 28 6 0.000000629 0.000000575 0.000000231 29 6 0.000000470 0.000000637 0.000000243 30 6 0.000000310 0.000000412 0.000000118 31 6 0.000000282 0.000000163 0.000000156 32 1 -0.000000389 0.000000352 0.000000870 33 1 -0.000000169 0.000000255 0.000000524 34 1 0.000000058 0.000000091 0.000000007 35 1 0.000000139 -0.000000120 -0.000000323 36 1 -0.000000306 -0.000000737 -0.000000551 37 1 -0.000000458 -0.000000674 -0.000000388 38 1 -0.000000524 -0.000000696 -0.000000230 39 1 -0.000000041 -0.000000101 0.000000004 40 1 0.000000024 -0.000000085 -0.000000090 41 1 0.000000381 0.000000533 0.000000208 42 1 0.000000606 0.000000746 0.000000240 43 1 0.000000354 0.000000363 0.000000058 44 1 -0.000000182 -0.000000067 0.000000107 45 1 -0.000000241 -0.000000128 0.000000065 46 1 0.000000420 0.000000135 -0.000000342 47 1 0.000000427 -0.000000076 -0.000000560 48 1 0.000000523 0.000000194 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000368 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 0.000000081 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 96 DE= 5.73D-11 DEPred=-2.92D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00295 0.00334 0.00511 0.00790 Eigenvalues --- 0.01013 0.01089 0.01449 0.01548 0.01658 Eigenvalues --- 0.01827 0.01944 0.02013 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02232 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02277 Eigenvalues --- 0.02294 0.02302 0.02319 0.02342 0.02496 Eigenvalues --- 0.02532 0.02759 0.03089 0.03320 0.03671 Eigenvalues --- 0.04302 0.04767 0.04998 0.05134 0.05454 Eigenvalues --- 0.05576 0.05652 0.06012 0.06584 0.06800 Eigenvalues --- 0.07359 0.08296 0.09056 0.09514 0.12684 Eigenvalues --- 0.15461 0.15726 0.15864 0.15955 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16022 0.16050 0.16709 0.17338 0.17724 Eigenvalues --- 0.19127 0.19426 0.21291 0.22027 0.22222 Eigenvalues --- 0.22744 0.23103 0.23341 0.23601 0.23781 Eigenvalues --- 0.24061 0.24643 0.24936 0.24994 0.25134 Eigenvalues --- 0.25344 0.25398 0.25849 0.26280 0.26688 Eigenvalues --- 0.27965 0.29053 0.29541 0.30417 0.31214 Eigenvalues --- 0.32835 0.33759 0.34207 0.34590 0.34659 Eigenvalues --- 0.34729 0.34958 0.35005 0.35138 0.35476 Eigenvalues --- 0.35533 0.35565 0.35584 0.35591 0.35660 Eigenvalues --- 0.35841 0.35971 0.36078 0.36241 0.37236 Eigenvalues --- 0.39515 0.39788 0.40525 0.42509 0.42854 Eigenvalues --- 0.43434 0.44431 0.45902 0.46101 0.46735 Eigenvalues --- 0.47183 0.47258 0.47433 0.47769 0.48152 Eigenvalues --- 0.48448 0.48832 0.50243 0.51943 0.52437 Eigenvalues --- 0.53082 0.53960 0.55576 0.59680 0.62700 Eigenvalues --- 0.66274 0.84077 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.27455452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16108732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00001 0.00001 3.11404 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22825 D6 -0.88293 0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97945 -0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.073828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928313 6.666321 2 9 0 -2.012131 10.806846 2.820624 3 9 0 2.347946 9.408380 -0.072969 4 8 0 1.087469 8.426235 4.446924 5 7 0 1.127583 11.186093 5.097256 6 7 0 2.117616 10.906787 5.974745 7 7 0 2.737388 12.579420 4.591110 8 7 0 -0.487006 7.382598 6.488836 9 7 0 3.761049 4.252725 12.000347 10 6 0 3.055575 11.765485 5.631119 11 6 0 1.519769 12.182390 4.282830 12 6 0 -0.105048 10.428597 5.106127 13 6 0 -0.056467 9.192654 4.168623 14 6 0 -1.346566 8.331799 4.367051 15 6 0 -1.353498 7.107211 3.441432 16 6 0 -1.470713 7.876724 5.798012 17 6 0 -2.190340 7.236042 8.031311 18 6 0 -0.870735 7.019002 7.765151 19 6 0 2.981789 4.723964 11.286724 20 6 0 0.123785 6.437845 8.684452 21 6 0 -0.112201 6.381221 10.061855 22 6 0 0.818546 5.818642 10.917115 23 6 0 2.013400 5.306739 10.403147 24 6 0 2.264174 5.366700 9.030192 25 6 0 1.324686 5.928459 8.182355 26 6 0 0.058023 9.654070 2.719147 27 6 0 1.168263 9.311386 1.951947 28 6 0 1.265871 9.754716 0.644587 29 6 0 0.293968 10.539151 0.050136 30 6 0 -0.818774 10.888930 0.804413 31 6 0 -0.913280 10.444053 2.109435 32 1 0 4.001354 11.812132 6.152084 33 1 0 0.892559 12.581584 3.498834 34 1 0 0.947420 8.008161 5.317033 35 1 0 -2.208146 8.960384 4.131992 36 1 0 -2.740258 7.012024 8.932417 37 1 0 -1.024416 6.795947 10.475534 38 1 0 0.629922 5.780570 11.983622 39 1 0 3.191959 4.971139 8.633522 40 1 0 1.514358 5.970719 7.117100 41 1 0 1.950708 8.702604 2.383682 42 1 0 0.410672 10.865274 -0.976101 43 1 0 -1.614036 11.500562 0.395472 44 1 0 -0.927006 11.085904 4.822153 45 1 0 -0.255378 10.104993 6.135538 46 1 0 -0.463303 6.500787 3.615265 47 1 0 -2.237179 6.493028 3.627207 48 1 0 -1.365105 7.414023 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898960 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654689 4.233165 4.794043 0.000000 5 N 5.467632 3.896753 5.601854 2.835728 0.000000 6 N 5.938881 5.197430 6.234831 3.090077 1.352096 7 N 7.652121 5.369783 5.653387 4.471238 2.188382 8 N 2.551974 5.244737 7.429538 2.781646 4.360042 9 N 9.344388 12.670968 13.203886 9.034401 10.132098 10 C 7.221273 5.873629 6.212351 4.052943 2.082753 11 C 6.630897 4.062572 5.230105 3.784510 1.345254 12 C 4.112706 3.000594 5.820744 2.422003 1.446810 13 C 4.043125 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993371 5.875562 2.437175 3.847285 15 C 3.701206 3.808740 5.598846 2.951128 5.053196 16 C 1.736481 4.212314 7.169138 2.944774 4.265457 17 C 1.719293 6.319309 9.539101 5.000842 5.934661 18 C 2.540948 6.332369 8.803701 4.101889 5.336252 19 C 8.190417 11.559220 12.303989 8.004882 9.138201 20 C 3.986011 7.618056 9.511224 4.779019 6.035018 21 C 4.702221 8.696627 10.859589 6.094976 7.019338 22 C 6.074580 9.922101 11.662214 6.981062 7.923118 23 C 6.760689 10.195623 11.255416 6.787134 7.968937 24 C 6.291604 9.297350 9.960409 5.634868 7.115136 25 C 4.977272 7.980048 9.017056 4.499845 6.099131 26 C 5.267761 2.371651 3.619395 2.356385 3.024310 27 C 6.425998 3.620209 2.345494 2.648572 3.661851 28 C 7.587512 4.072764 1.343772 4.031681 4.679126 29 C 7.827359 3.614604 2.347897 4.942247 5.156245 30 C 6.911628 2.344343 3.604156 4.792340 4.722829 31 C 5.598141 1.358265 4.058460 3.679462 3.693618 32 H 7.999926 6.947750 6.874813 4.781484 3.124603 33 H 6.828856 3.470862 4.994512 4.266590 2.134850 34 H 4.147474 4.777409 5.742318 0.975443 3.190613 35 H 2.841471 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230827 10.617407 6.063921 6.862325 37 H 4.426259 8.698307 11.378425 6.592574 7.268450 38 H 6.772890 10.779816 12.707242 8.000669 8.768659 39 H 7.115418 9.743091 9.808387 5.821870 7.442613 40 H 4.917048 7.367765 8.013082 3.652620 5.606202 41 H 6.571877 4.508087 2.586707 2.253560 3.769448 42 H 8.859222 4.504276 2.586739 5.984661 6.123932 43 H 7.343909 2.553641 4.504882 5.758809 5.451801 44 H 4.190463 2.293794 6.123856 3.357491 2.075344 45 H 3.522574 3.816732 6.768170 2.733657 2.039458 46 H 4.201010 4.644617 5.473599 2.608429 5.165201 47 H 3.440728 4.394343 6.573732 3.932240 5.958819 48 H 4.593733 3.480184 4.883789 3.354570 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403518 0.000000 9 N 9.126078 11.192789 7.630127 0.000000 10 C 1.317273 1.358438 5.700462 9.874529 0.000000 11 C 2.201627 1.317294 5.650807 11.289951 2.085760 12 C 2.433803 3.601489 3.366880 10.030870 3.471660 13 C 3.305596 4.410703 2.974064 10.015600 4.294550 14 C 4.606061 5.896708 2.478265 10.049566 5.724239 15 C 5.736121 6.928360 3.180144 10.371196 6.777475 16 C 4.699853 6.424957 1.299645 8.886712 5.969723 17 C 6.021821 8.041715 2.302619 7.750642 7.334603 18 C 5.220217 7.349241 1.381459 6.858761 6.519134 19 C 8.197025 10.324688 6.490040 1.156965 9.031851 20 C 5.593685 7.829771 2.467053 5.385128 6.804556 21 C 6.492865 8.744534 3.729571 4.826004 7.658755 22 C 7.211368 9.455602 4.874432 3.504826 8.265046 23 C 7.140178 9.337870 5.087539 2.591577 8.097763 24 C 6.328491 8.482494 4.253391 3.507619 7.288653 25 C 5.503274 7.689476 2.874849 4.829183 6.601186 26 C 4.050943 4.386446 4.434772 11.359032 4.682197 27 C 4.430517 4.484125 5.200337 11.544823 4.808416 28 C 5.519358 5.071425 6.546355 12.862779 5.666722 29 C 6.209818 5.545578 7.213225 13.940852 6.346475 30 C 5.946010 5.462885 6.687085 13.797207 6.251082 31 C 4.933667 4.903659 5.360352 12.570284 5.468113 32 H 2.097515 2.150112 6.315026 9.560574 1.080776 33 H 3.230456 2.143937 6.154086 12.242298 3.145044 34 H 3.194366 4.962596 1.955001 8.166180 4.319775 35 H 5.088854 6.145446 3.317596 10.940949 6.150019 36 H 6.893181 8.935740 3.344482 7.700189 8.190583 37 H 6.857731 9.067865 4.065308 5.629716 8.050527 38 H 8.037284 10.262310 5.831526 3.484041 9.058548 39 H 6.592058 8.627495 4.893833 3.489340 7.429412 40 H 5.102320 7.179928 2.528553 5.643157 6.177605 41 H 4.216873 4.530044 4.953499 10.749837 4.598676 42 H 7.157488 6.272618 8.286141 14.944531 7.173650 43 H 6.738404 6.140212 7.440222 14.700197 7.020503 44 H 3.260410 3.963805 4.084838 10.963423 4.120341 45 H 2.509946 4.179079 2.754978 9.207426 3.738193 46 H 5.625044 6.938766 3.005921 9.654457 6.645541 47 H 6.629965 7.919570 3.470354 10.540739 7.734838 48 H 6.094969 6.952549 4.187797 11.337913 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801044 2.546401 1.563586 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456878 2.975869 2.527187 1.506703 2.481806 17 C 7.230656 4.805991 4.827226 3.916560 4.667322 18 C 6.670956 4.391129 4.280515 3.673817 4.351481 19 C 10.335384 8.959419 8.936866 8.923733 9.274869 20 C 7.370403 5.364966 5.292842 4.938516 5.488139 21 C 8.349492 6.398479 6.529736 6.144851 6.774797 22 C 9.219693 7.474777 7.595509 7.342139 7.890756 23 C 9.218271 7.666789 7.632429 7.541539 7.939973 24 C 8.339378 6.828931 6.607432 6.601071 6.881219 25 C 7.372653 5.635473 5.354680 5.241009 5.571219 26 C 3.312734 2.514788 1.525448 2.537097 3.000096 27 C 3.714733 3.580271 2.535294 3.621697 3.665546 28 C 4.381196 4.715811 3.805695 4.765108 4.657543 29 C 4.703034 5.072917 4.347159 5.118546 5.098357 30 C 4.386481 4.384753 3.844004 4.416998 4.641249 31 C 3.696646 3.103811 2.557417 3.121888 3.619741 32 H 3.128812 4.457660 5.221273 6.625655 7.626162 33 H 1.080463 2.866002 3.582473 4.881409 5.917501 34 H 4.338358 2.647769 1.931233 2.503912 3.102227 35 H 4.929648 2.743649 2.164489 1.092104 2.154425 36 H 8.154703 5.766957 5.886563 4.952449 5.664194 37 H 8.592801 6.547664 6.816030 6.306836 7.048672 38 H 10.053722 8.333323 8.554979 8.272087 8.869214 39 H 8.586436 7.286742 6.950453 7.077783 7.223696 40 H 6.827736 5.151618 4.641323 4.617614 4.798620 41 H 3.987654 3.823205 2.730369 3.865652 3.818624 42 H 5.533647 6.119653 5.429922 6.168926 6.062172 43 H 5.039562 5.061268 4.689256 5.087832 5.352315 44 H 2.734933 1.090096 2.183880 2.822807 4.232999 45 H 3.301402 1.089498 2.177311 2.731749 4.177412 46 H 6.054654 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228168 0.000000 21 C 4.718309 3.028612 2.501397 3.717470 1.398619 22 C 5.973410 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267212 1.434613 2.793557 24 C 5.540450 4.933042 3.762723 2.453573 2.418296 25 C 4.158736 3.753398 2.486607 3.719396 1.397761 26 C 3.869807 6.254685 5.767871 10.308140 6.777410 27 C 4.880027 7.248858 6.573118 10.558001 7.394240 28 C 6.129725 8.535385 7.921593 11.895710 8.771853 29 C 6.575766 8.987852 8.559757 12.934516 9.560391 30 C 5.868086 8.212968 7.964353 12.740877 9.099208 31 C 4.528522 6.854987 6.612103 11.494069 7.768916 32 H 6.749542 7.925224 7.022345 8.811707 7.094462 33 H 5.745170 7.656529 7.228623 11.258700 8.076334 34 H 2.469004 4.220072 3.205839 7.110684 3.805755 35 H 2.119847 4.263610 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596955 2.931537 37 H 4.821460 2.743591 2.723885 4.582666 2.157447 38 H 6.860634 5.068831 4.645556 2.670835 3.401869 39 H 6.182479 5.870399 4.631770 2.672966 3.401105 40 H 3.779352 4.020151 2.684686 4.592768 2.146740 41 H 4.903656 7.155054 6.305177 9.805961 6.940207 42 H 7.639348 10.053361 9.635626 13.953609 10.630649 43 H 6.506933 8.764947 8.657311 13.625831 9.867031 44 H 3.398051 5.168766 5.020368 9.876418 6.134000 45 H 2.560497 3.945746 3.543676 8.122157 4.482041 46 H 2.769921 4.798408 4.201916 8.595176 5.103458 47 H 2.685978 4.466587 4.389350 9.435859 5.581480 48 H 3.436686 5.699921 5.408047 10.257092 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040888 9.082708 9.042491 7.942162 6.732849 27 C 8.717572 9.627866 9.390113 8.176988 7.091308 28 C 10.097746 11.009887 10.750478 9.516809 8.453499 29 C 10.848404 11.859580 11.726867 10.548809 9.404991 30 C 10.320800 11.430459 11.459396 10.376080 9.145202 31 C 8.966009 10.097964 10.185436 9.152738 7.891733 32 H 7.855090 8.292027 8.021449 7.269450 6.775261 33 H 9.084453 10.038614 10.092036 9.194118 8.147771 34 H 5.126701 6.014276 5.856837 4.743280 3.560556 35 H 6.797672 8.066555 8.396306 7.543778 6.170811 36 H 2.929202 4.245972 5.260067 5.268870 4.273228 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282436 9.078464 8.709055 7.443293 6.458514 42 H 11.925460 12.926076 12.765317 11.567008 10.444371 43 H 11.040929 12.202731 12.315652 11.279325 10.015985 44 H 7.088894 8.242546 8.555245 7.784633 6.554411 45 H 5.413219 6.510729 6.810512 6.097424 4.912178 46 H 6.457251 7.444829 7.323602 6.168203 4.937892 47 H 6.777369 7.933159 8.086289 7.122012 5.809905 48 H 7.837636 8.941629 8.944121 7.835743 6.553166 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656160 5.649893 6.484470 7.252514 7.258341 33 H 3.142403 3.628094 4.034509 4.052574 3.612982 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089306 36 H 7.308592 8.324096 9.605184 10.027068 9.207983 37 H 8.336791 9.153514 10.518899 11.155207 10.503589 38 H 10.057911 10.648520 12.032122 12.851656 12.376138 39 H 8.168919 8.220495 9.508707 10.633702 10.601942 40 H 5.918613 6.161059 7.501587 8.503053 8.335606 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955993 4.024022 45 H 3.460243 4.489878 5.708540 6.125553 5.417829 46 H 3.319338 3.650767 4.733183 5.439852 5.223317 47 H 4.010575 4.727227 5.639679 5.964332 5.413316 48 H 2.673697 3.195868 3.932201 4.244271 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949143 4.921896 0.000000 35 H 2.822886 7.125386 4.809194 3.502663 0.000000 36 H 7.853010 8.730442 8.587269 5.259492 5.208007 37 H 9.127576 8.313405 9.264056 5.654001 6.806360 38 H 11.028559 9.041744 10.877242 7.036076 8.933865 39 H 9.453544 7.322011 9.464203 5.025988 8.083253 40 H 7.140088 6.421722 7.561880 2.777199 5.630809 41 H 3.363076 5.298601 4.172497 3.177009 4.518750 42 H 3.383904 8.037447 4.816946 6.932152 6.048092 43 H 2.131886 8.047873 4.133096 6.555889 4.557087 44 H 2.787652 5.156050 2.701675 3.637427 2.575942 45 H 4.093569 4.586324 3.795191 2.552131 3.022852 46 H 4.244921 7.387760 6.231212 2.675506 3.059592 47 H 4.434742 8.578296 6.847061 3.910602 2.518630 48 H 3.076743 7.890723 5.746374 3.774043 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317761 0.000000 38 H 4.710037 2.458079 0.000000 39 H 6.280585 4.949823 4.294459 0.000000 40 H 4.741461 4.290158 4.949891 2.472456 0.000000 41 H 8.230988 8.829767 10.121344 7.384107 5.482595 42 H 11.088491 12.237599 13.923243 11.611255 9.522326 43 H 9.710550 11.139511 13.116359 11.558392 9.249125 44 H 6.064540 7.097460 9.047498 8.299563 6.114913 45 H 4.854237 5.511512 7.326969 6.669371 4.603004 46 H 5.806720 6.889504 8.470139 6.394034 4.056473 47 H 5.354223 6.961476 8.863269 7.540217 5.150359 48 H 6.693297 8.112039 9.929969 8.103269 5.716617 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572738 7.183109 6.061512 1.771511 0.000000 46 H 3.491739 6.394780 6.057144 4.763916 4.402875 47 H 4.895608 6.878814 5.992312 4.923307 4.823438 48 H 3.557410 5.140409 4.555973 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983885465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000024 0.000013 -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 3.00D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2392 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 800. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3131 1527. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000000463 -0.000000391 2 9 0.000000044 0.000000092 -0.000000106 3 9 0.000000750 0.000000794 0.000000288 4 8 0.000000409 0.000000130 0.000000049 5 7 -0.000000416 0.000000336 0.000000478 6 7 -0.000000201 0.000000062 0.000000617 7 7 -0.000000095 0.000000288 0.000000820 8 7 -0.000000186 -0.000000021 -0.000000588 9 7 -0.000000482 -0.000000336 -0.000000101 10 6 -0.000000424 0.000000449 0.000000586 11 6 -0.000000354 0.000000005 0.000000615 12 6 -0.000000030 -0.000000022 0.000000046 13 6 -0.000000252 0.000000079 0.000000185 14 6 0.000000222 0.000000086 -0.000000237 15 6 0.000000221 0.000000043 -0.000000358 16 6 0.000000303 -0.000000439 -0.000000210 17 6 -0.000000398 -0.000000530 -0.000000547 18 6 -0.000000175 -0.000000389 -0.000000268 19 6 -0.000000361 -0.000000341 -0.000000106 20 6 -0.000000239 -0.000000368 -0.000000226 21 6 -0.000000383 -0.000000688 -0.000000047 22 6 -0.000000515 -0.000000554 -0.000000312 23 6 -0.000000254 -0.000000427 -0.000000078 24 6 -0.000000124 -0.000000177 -0.000000048 25 6 0.000000205 -0.000000221 -0.000000274 26 6 0.000000295 0.000000252 0.000000141 27 6 0.000000513 0.000000407 0.000000154 28 6 0.000000261 0.000000768 0.000000383 29 6 0.000000533 0.000000579 0.000000172 30 6 0.000000417 0.000000387 0.000000145 31 6 0.000000213 0.000000333 -0.000000115 32 1 -0.000000470 0.000000308 0.000000843 33 1 -0.000000166 0.000000387 0.000000521 34 1 0.000000105 0.000000099 -0.000000007 35 1 0.000000104 -0.000000138 -0.000000221 36 1 -0.000000303 -0.000000704 -0.000000614 37 1 -0.000000461 -0.000000797 -0.000000341 38 1 -0.000000617 -0.000000736 -0.000000277 39 1 0.000000023 -0.000000007 -0.000000063 40 1 0.000000120 -0.000000038 -0.000000129 41 1 0.000000393 0.000000519 0.000000265 42 1 0.000000585 0.000000733 0.000000324 43 1 0.000000335 0.000000367 0.000000109 44 1 -0.000000209 -0.000000099 0.000000168 45 1 -0.000000313 -0.000000157 0.000000086 46 1 0.000000535 0.000000105 -0.000000319 47 1 0.000000525 -0.000000061 -0.000000592 48 1 0.000000531 0.000000108 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000374 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 0.000000095 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 97 DE= 2.73D-11 DEPred=-4.07D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00264 0.00327 0.00361 0.00791 Eigenvalues --- 0.01007 0.01094 0.01425 0.01606 0.01681 Eigenvalues --- 0.01828 0.01944 0.02011 0.02124 0.02141 Eigenvalues --- 0.02178 0.02190 0.02221 0.02228 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02300 0.02325 0.02342 0.02500 Eigenvalues --- 0.02544 0.02749 0.03088 0.03321 0.03670 Eigenvalues --- 0.04370 0.04767 0.05136 0.05170 0.05473 Eigenvalues --- 0.05600 0.05679 0.06003 0.06638 0.06900 Eigenvalues --- 0.07394 0.08298 0.09069 0.09559 0.12739 Eigenvalues --- 0.15589 0.15763 0.15868 0.15992 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16027 0.16056 0.16724 0.17567 0.17714 Eigenvalues --- 0.19245 0.19532 0.21280 0.22033 0.22323 Eigenvalues --- 0.22938 0.23130 0.23380 0.23615 0.23830 Eigenvalues --- 0.24111 0.24642 0.24960 0.24998 0.25129 Eigenvalues --- 0.25366 0.25497 0.25857 0.26565 0.27099 Eigenvalues --- 0.28233 0.29175 0.29546 0.30482 0.31217 Eigenvalues --- 0.32882 0.34029 0.34304 0.34594 0.34730 Eigenvalues --- 0.34813 0.34965 0.35090 0.35173 0.35478 Eigenvalues --- 0.35533 0.35569 0.35591 0.35631 0.35666 Eigenvalues --- 0.35882 0.35983 0.36084 0.36319 0.37429 Eigenvalues --- 0.39574 0.39859 0.40785 0.42668 0.42892 Eigenvalues --- 0.43440 0.44465 0.46101 0.46371 0.46733 Eigenvalues --- 0.47201 0.47279 0.47485 0.47961 0.48215 Eigenvalues --- 0.48528 0.48983 0.50480 0.51976 0.52451 Eigenvalues --- 0.53094 0.53964 0.55621 0.59780 0.62706 Eigenvalues --- 0.66638 0.84267 1.30332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.09397071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43479 0.56521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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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 0.000022 0.000004 NO Predicted change in Energy=-5.246868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973630 7.928309 6.666322 2 9 0 -2.012129 10.806853 2.820624 3 9 0 2.347941 9.408368 -0.072970 4 8 0 1.087465 8.426232 4.446924 5 7 0 1.127589 11.186089 5.097255 6 7 0 2.117623 10.906779 5.974743 7 7 0 2.737404 12.579403 4.591101 8 7 0 -0.487010 7.382603 6.488839 9 7 0 3.761056 4.252739 12.000347 10 6 0 3.055587 11.765469 5.631113 11 6 0 1.519782 12.182381 4.282826 12 6 0 -0.105045 10.428598 5.106128 13 6 0 -0.056469 9.192655 4.168623 14 6 0 -1.346571 8.331805 4.367055 15 6 0 -1.353510 7.107218 3.441434 16 6 0 -1.470716 7.876728 5.798015 17 6 0 -2.190345 7.236036 8.031311 18 6 0 -0.870739 7.019001 7.765152 19 6 0 2.981795 4.723975 11.286725 20 6 0 0.123783 6.437847 8.684453 21 6 0 -0.112220 6.381185 10.061852 22 6 0 0.818530 5.818609 10.917112 23 6 0 2.013403 5.306747 10.403147 24 6 0 2.264194 5.366745 9.030198 25 6 0 1.324703 5.928501 8.182361 26 6 0 0.058021 9.654070 2.719147 27 6 0 1.168259 9.311380 1.951946 28 6 0 1.265867 9.754709 0.644587 29 6 0 0.293968 10.539147 0.050135 30 6 0 -0.818773 10.888931 0.804413 31 6 0 -0.913279 10.444056 2.109435 32 1 0 4.001367 11.812111 6.152075 33 1 0 0.892572 12.581578 3.498829 34 1 0 0.947416 8.008161 5.317034 35 1 0 -2.208149 8.960394 4.131998 36 1 0 -2.740265 7.012016 8.932415 37 1 0 -1.024450 6.795878 10.475530 38 1 0 0.629893 5.780509 11.983615 39 1 0 3.191993 4.971216 8.633531 40 1 0 1.514389 5.970788 7.117110 41 1 0 1.950702 8.702596 2.383682 42 1 0 0.410672 10.865268 -0.976102 43 1 0 -1.614033 11.500565 0.395472 44 1 0 -0.927000 11.085908 4.822154 45 1 0 -0.255376 10.104995 6.135539 46 1 0 -0.463316 6.500792 3.615263 47 1 0 -2.237192 6.493037 3.627213 48 1 0 -1.365121 7.414030 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794041 0.000000 5 N 5.467642 3.896755 5.601855 2.835728 0.000000 6 N 5.938890 5.197432 6.234831 3.090076 1.352097 7 N 7.652132 5.369784 5.653380 4.471231 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360039 9 N 9.344390 12.670967 13.203878 9.034398 10.132086 10 C 7.221282 5.873631 6.212347 4.052939 2.082753 11 C 6.630907 4.062573 5.230101 3.784505 1.345253 12 C 4.112716 3.000596 5.820744 2.422003 1.446810 13 C 4.043129 2.871819 4.880455 1.404792 2.497625 14 C 2.845481 2.993373 5.875562 2.437176 3.847285 15 C 3.701200 3.808738 5.598846 2.951130 5.053197 16 C 1.736481 4.212318 7.169137 2.944774 4.265458 17 C 1.719293 6.319316 9.539101 5.000844 5.934669 18 C 2.540948 6.332373 8.803700 4.101890 5.336254 19 C 8.190418 11.559219 12.303982 8.004878 9.138191 20 C 3.986012 7.618059 9.511221 4.779018 6.035016 21 C 4.702221 8.696642 10.859597 6.094988 7.019363 22 C 6.074580 9.922113 11.662220 6.981071 7.923136 23 C 6.760691 10.195624 11.255410 6.787131 7.968929 24 C 6.291606 9.297339 9.960392 5.634852 7.115102 25 C 4.977275 7.980037 9.017039 4.499826 6.099096 26 C 5.267765 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648570 3.661852 28 C 7.587514 4.072764 1.343772 4.031680 4.679127 29 C 7.827362 3.614604 2.347897 4.942246 5.156247 30 C 6.911633 2.344343 3.604156 4.792339 4.722830 31 C 5.598147 1.358265 4.058460 3.679462 3.693620 32 H 7.999935 6.947751 6.874809 4.781479 3.124604 33 H 6.828868 3.470864 4.994508 4.266587 2.134850 34 H 4.147476 4.777410 5.742316 0.975443 3.190610 35 H 2.841471 2.273222 6.216140 3.353443 4.124633 36 H 2.455449 7.230834 10.617406 6.063923 6.862335 37 H 4.426258 8.698334 11.378444 6.592597 7.268498 38 H 6.772889 10.779834 12.707254 8.000684 8.768692 39 H 7.115421 9.743071 9.808359 5.821843 7.442558 40 H 4.917053 7.367744 8.013053 3.652583 5.606139 41 H 6.571877 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123934 43 H 7.343915 2.553640 4.504882 5.758809 5.451803 44 H 4.190475 2.293796 6.123857 3.357491 2.075345 45 H 3.522584 3.816733 6.768171 2.733658 2.039458 46 H 4.201005 4.644614 5.473594 2.608429 5.165201 47 H 3.440717 4.394343 6.573732 3.932241 5.958819 48 H 4.593727 3.480181 4.883792 3.354575 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403512 0.000000 9 N 9.126063 11.192771 7.630127 0.000000 10 C 1.317273 1.358438 5.700456 9.874510 0.000000 11 C 2.201627 1.317294 5.650803 11.289937 2.085760 12 C 2.433803 3.601489 3.366879 10.030864 3.471661 13 C 3.305596 4.410700 2.974063 10.015596 4.294548 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736121 6.928356 3.180148 10.371202 6.777473 16 C 4.699853 6.424957 1.299645 8.886713 5.969723 17 C 6.021828 8.041724 2.302619 7.750645 7.334611 18 C 5.220218 7.349242 1.381459 6.858761 6.519134 19 C 8.197012 10.324671 6.490040 1.156965 9.031834 20 C 5.593682 7.829767 2.467053 5.385128 6.804551 21 C 6.492892 8.744562 3.729575 4.826004 7.658783 22 C 7.211388 9.455623 4.874435 3.504826 8.265068 23 C 7.140167 9.337857 5.087539 2.591577 8.097750 24 C 6.328448 8.482448 4.253388 3.507619 7.288604 25 C 5.503231 7.689432 2.874845 4.829183 6.601138 26 C 4.050943 4.386442 4.434771 11.359028 4.682195 27 C 4.430517 4.484119 5.200335 11.544817 4.808412 28 C 5.519359 5.071419 6.546353 12.862773 5.666719 29 C 6.209819 5.545575 7.213224 13.940846 6.346474 30 C 5.946012 5.462884 6.687085 13.797203 6.251082 31 C 4.933669 4.903658 5.360352 12.570281 5.468112 32 H 2.097515 2.150112 6.315020 9.560551 1.080776 33 H 3.230456 2.143937 6.154083 12.242286 3.145044 34 H 3.194362 4.962588 1.955001 8.166176 4.319768 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893190 8.935752 3.344482 7.700194 8.190593 37 H 6.857784 9.067921 4.065316 5.629715 8.050584 38 H 8.037321 10.262350 5.831530 3.484041 9.058589 39 H 6.591990 8.627421 4.893828 3.489340 7.429334 40 H 5.102244 7.179852 2.528546 5.643156 6.177524 41 H 4.216872 4.530037 4.953497 10.749831 4.598671 42 H 7.157489 6.272614 8.286141 14.944526 7.173648 43 H 6.738405 6.140212 7.440223 14.700194 7.020503 44 H 3.260410 3.963807 4.084837 10.963418 4.120342 45 H 2.509947 4.179080 2.754976 9.207421 3.738194 46 H 5.625043 6.938759 3.005926 9.654465 6.645537 47 H 6.629964 7.919567 3.470356 10.540745 7.734835 48 H 6.094972 6.952547 4.187800 11.337920 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456879 2.975871 2.527187 1.506703 2.481805 17 C 7.230665 4.805999 4.827229 3.916559 4.667318 18 C 6.670957 4.391133 4.280517 3.673818 4.351481 19 C 10.335371 8.959413 8.936863 8.923734 9.274875 20 C 7.370401 5.364967 5.292842 4.938516 5.488142 21 C 8.349518 6.398500 6.529748 6.144856 6.774796 22 C 9.219712 7.474792 7.595518 7.342143 7.890756 23 C 9.218261 7.666785 7.632427 7.541539 7.939979 24 C 8.339339 6.828907 6.607418 6.601069 6.881229 25 C 7.372615 5.635447 5.354664 5.241005 5.571229 26 C 3.312732 2.514789 1.525449 2.537097 3.000096 27 C 3.714729 3.580271 2.535294 3.621697 3.665546 28 C 4.381193 4.715811 3.805695 4.765108 4.657542 29 C 4.703032 5.072918 4.347159 5.118547 5.098356 30 C 4.386480 4.384754 3.844005 4.416999 4.641248 31 C 3.696646 3.103812 2.557418 3.121889 3.619739 32 H 3.128812 4.457660 5.221271 6.625653 7.626160 33 H 1.080463 2.866002 3.582471 4.881408 5.917500 34 H 4.338352 2.647767 1.931233 2.503914 3.102231 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154714 5.766966 5.886566 4.952448 5.664188 37 H 8.592852 6.547705 6.816054 6.306846 7.048668 38 H 10.053757 8.333349 8.554995 8.272093 8.869211 39 H 8.586375 7.286704 6.950429 7.077778 7.223709 40 H 6.827670 5.151571 4.641293 4.617607 4.798637 41 H 3.987649 3.823204 2.730369 3.865652 3.818624 42 H 5.533645 6.119654 5.429922 6.168927 6.062170 43 H 5.039562 5.061269 4.689257 5.087833 5.352313 44 H 2.734935 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717470 1.398619 22 C 5.973412 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453573 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397762 26 C 3.869807 6.254688 5.767872 10.308136 6.777410 27 C 4.880027 7.248858 6.573117 10.557996 7.394239 28 C 6.129724 8.535386 7.921592 11.895705 8.771851 29 C 6.575767 8.987854 8.559758 12.934512 9.560391 30 C 5.868088 8.212972 7.964355 12.740874 9.099208 31 C 4.528524 6.854991 6.612106 11.494067 7.768917 32 H 6.749541 7.925232 7.022345 8.811687 7.094456 33 H 5.745172 7.656539 7.228626 11.258689 8.076333 34 H 2.469005 4.220074 3.205839 7.110681 3.805754 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821466 2.743585 2.723887 4.582665 2.157448 38 H 6.860637 5.068828 4.645556 2.670836 3.401869 39 H 6.182476 5.870405 4.631771 2.672967 3.401105 40 H 3.779348 4.020159 2.684687 4.592767 2.146740 41 H 4.903655 7.155053 6.305176 9.805955 6.940204 42 H 7.639349 10.053363 9.635627 13.953604 10.630648 43 H 6.506935 8.764952 8.657314 13.625828 9.867032 44 H 3.398054 5.168776 5.020372 9.876414 6.134001 45 H 2.560498 3.945755 3.543680 8.122153 4.482042 46 H 2.769921 4.798405 4.201918 8.595185 5.103463 47 H 2.685976 4.466578 4.389348 9.435864 5.581481 48 H 3.436686 5.699917 5.408048 10.257098 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040900 9.082717 9.042488 7.942148 6.732834 27 C 8.717582 9.627873 9.390109 8.176971 7.091291 28 C 10.097756 11.009893 10.750473 9.516793 8.453483 29 C 10.848415 11.859588 11.726864 10.548794 9.404976 30 C 10.320813 11.430468 11.459394 10.376067 9.145189 31 C 8.966022 10.097974 10.185435 9.152725 7.891719 32 H 7.855120 8.292050 8.021432 7.269395 6.775209 33 H 9.084478 10.038632 10.092028 9.194084 8.147738 34 H 5.126712 6.014284 5.856835 4.743265 3.560538 35 H 6.797676 8.066558 8.396306 7.543774 6.170807 36 H 2.929197 4.245970 5.260071 5.268878 4.273236 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282445 9.078470 8.709050 7.443276 6.458495 42 H 11.925470 12.926084 12.765313 11.566993 10.444356 43 H 11.040942 12.202741 12.315651 11.279312 10.015973 44 H 7.088915 8.242562 8.555242 7.784612 6.554389 45 H 5.413242 6.510746 6.810508 6.097400 4.912151 46 H 6.457251 7.444830 7.323610 6.168217 4.937906 47 H 6.777360 7.933153 8.086293 7.122026 5.809921 48 H 7.837637 8.941631 8.944127 7.835753 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649888 6.484466 7.252512 7.258341 33 H 3.142401 3.628091 4.034506 4.052573 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308595 8.324096 9.605184 10.027070 9.207987 37 H 8.336814 9.153535 10.518920 11.155230 10.503613 38 H 10.057926 10.648534 12.032136 12.851671 12.376154 39 H 8.168894 8.220468 9.508680 10.633677 10.601919 40 H 5.918585 6.161029 7.501558 8.503027 8.335582 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650762 4.733177 5.439846 5.223313 47 H 4.010576 4.727227 5.639679 5.964333 5.413317 48 H 2.673699 3.195871 3.932203 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949136 4.921891 0.000000 35 H 2.822889 7.125384 4.809194 3.502663 0.000000 36 H 7.853015 8.730453 8.587280 5.259494 5.208006 37 H 9.127601 8.313464 9.264105 5.654022 6.806369 38 H 11.028576 9.041788 10.877276 7.036090 8.933870 39 H 9.453521 7.321923 9.464148 5.025964 8.083246 40 H 7.140064 6.421636 7.561822 2.777160 5.630801 41 H 3.363077 5.298594 4.172493 3.177008 4.518751 42 H 3.383904 8.037445 4.816945 6.932151 6.048095 43 H 2.131886 8.047873 4.133097 6.555889 4.557091 44 H 2.787653 5.156051 2.701677 3.637426 2.575941 45 H 4.093570 4.586325 3.795192 2.552131 3.022848 46 H 4.244917 7.387755 6.231208 2.675510 3.059592 47 H 4.434743 8.578293 6.847061 3.910605 2.518631 48 H 3.076742 7.890723 5.746374 3.774049 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317744 0.000000 38 H 4.710031 2.458078 0.000000 39 H 6.280596 4.949823 4.294459 0.000000 40 H 4.741473 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829785 10.121356 7.384078 5.482562 42 H 11.088493 12.237621 13.923258 11.611229 9.522300 43 H 9.710555 11.139536 13.116376 11.558370 9.249102 44 H 6.064551 7.097500 9.047525 8.299528 6.114872 45 H 4.854247 5.511556 7.326997 6.669333 4.602957 46 H 5.806717 6.889500 8.470138 6.394052 4.056496 47 H 5.354213 6.961459 8.863258 7.540240 5.150387 48 H 6.693292 8.112037 9.929968 8.103282 5.716631 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763915 4.402876 47 H 4.895608 6.878815 5.992313 4.923308 4.823437 48 H 3.557414 5.140409 4.555970 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985300387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000102 -0.000000488 -0.000000523 2 9 0.000000118 0.000000046 -0.000000061 3 9 0.000000642 0.000000841 0.000000361 4 8 0.000000159 0.000000186 0.000000079 5 7 -0.000000241 0.000000178 0.000000402 6 7 -0.000000287 0.000000101 0.000000558 7 7 -0.000000353 0.000000349 0.000000754 8 7 -0.000000045 -0.000000208 -0.000000189 9 7 -0.000000372 -0.000000388 -0.000000005 10 6 -0.000000390 0.000000275 0.000000720 11 6 -0.000000230 0.000000276 0.000000549 12 6 -0.000000182 -0.000000029 0.000000151 13 6 0.000000079 0.000000107 0.000000030 14 6 0.000000177 -0.000000049 -0.000000245 15 6 0.000000410 0.000000041 -0.000000391 16 6 0.000000019 -0.000000223 -0.000000346 17 6 -0.000000138 -0.000000583 -0.000000500 18 6 -0.000000141 -0.000000408 -0.000000279 19 6 -0.000000429 -0.000000336 -0.000000141 20 6 -0.000000203 -0.000000381 -0.000000313 21 6 -0.000000362 -0.000000610 -0.000000316 22 6 -0.000000402 -0.000000604 -0.000000247 23 6 -0.000000310 -0.000000371 -0.000000166 24 6 -0.000000148 -0.000000168 -0.000000085 25 6 -0.000000056 -0.000000194 -0.000000104 26 6 0.000000250 0.000000281 0.000000085 27 6 0.000000389 0.000000481 0.000000200 28 6 0.000000501 0.000000645 0.000000278 29 6 0.000000501 0.000000613 0.000000209 30 6 0.000000357 0.000000407 0.000000124 31 6 0.000000207 0.000000258 0.000000064 32 1 -0.000000453 0.000000318 0.000000855 33 1 -0.000000163 0.000000282 0.000000553 34 1 0.000000078 0.000000085 0.000000023 35 1 0.000000127 -0.000000119 -0.000000281 36 1 -0.000000302 -0.000000727 -0.000000577 37 1 -0.000000493 -0.000000720 -0.000000363 38 1 -0.000000571 -0.000000715 -0.000000284 39 1 -0.000000044 -0.000000034 -0.000000017 40 1 0.000000067 -0.000000054 -0.000000132 41 1 0.000000386 0.000000526 0.000000232 42 1 0.000000598 0.000000740 0.000000275 43 1 0.000000347 0.000000364 0.000000082 44 1 -0.000000192 -0.000000067 0.000000125 45 1 -0.000000265 -0.000000140 0.000000108 46 1 0.000000467 0.000000125 -0.000000334 47 1 0.000000466 -0.000000069 -0.000000570 48 1 0.000000526 0.000000161 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000359 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 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 98 DE= -7.28D-11 DEPred=-5.25D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00279 0.00325 0.00379 0.00792 Eigenvalues --- 0.01009 0.01092 0.01432 0.01576 0.01660 Eigenvalues --- 0.01828 0.01944 0.02015 0.02124 0.02140 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02231 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02276 Eigenvalues --- 0.02294 0.02301 0.02322 0.02338 0.02498 Eigenvalues --- 0.02539 0.02756 0.03088 0.03322 0.03674 Eigenvalues --- 0.04317 0.04758 0.05024 0.05134 0.05450 Eigenvalues --- 0.05582 0.05660 0.06007 0.06596 0.06812 Eigenvalues --- 0.07340 0.08296 0.09063 0.09528 0.12707 Eigenvalues --- 0.15523 0.15737 0.15866 0.15967 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16022 0.16050 0.16725 0.17357 0.17744 Eigenvalues --- 0.19144 0.19474 0.21274 0.22029 0.22275 Eigenvalues --- 0.22807 0.23125 0.23332 0.23607 0.23778 Eigenvalues --- 0.24076 0.24644 0.24939 0.24994 0.25133 Eigenvalues --- 0.25358 0.25466 0.25852 0.26343 0.26797 Eigenvalues --- 0.27974 0.29069 0.29548 0.30429 0.31219 Eigenvalues --- 0.32860 0.33869 0.34233 0.34594 0.34676 Eigenvalues --- 0.34732 0.34959 0.35030 0.35151 0.35475 Eigenvalues --- 0.35533 0.35566 0.35587 0.35593 0.35662 Eigenvalues --- 0.35854 0.35974 0.36078 0.36269 0.37280 Eigenvalues --- 0.39548 0.39859 0.40571 0.42549 0.42856 Eigenvalues --- 0.43440 0.44449 0.45911 0.46102 0.46734 Eigenvalues --- 0.47181 0.47261 0.47444 0.47793 0.48168 Eigenvalues --- 0.48463 0.48860 0.50260 0.51950 0.52439 Eigenvalues --- 0.53088 0.53971 0.55606 0.59717 0.62705 Eigenvalues --- 0.66390 0.85328 1.30181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.42836877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19365100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 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-0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.183119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928303 6.666321 2 9 0 -2.012126 10.806862 2.820627 3 9 0 2.347935 9.408356 -0.072973 4 8 0 1.087462 8.426228 4.446922 5 7 0 1.127597 11.186085 5.097254 6 7 0 2.117632 10.906770 5.974739 7 7 0 2.737418 12.579387 4.591091 8 7 0 -0.487013 7.382608 6.488842 9 7 0 3.761063 4.252755 12.000349 10 6 0 3.055600 11.765454 5.631104 11 6 0 1.519792 12.182372 4.282821 12 6 0 -0.105040 10.428598 5.106129 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346575 8.331810 4.367057 15 6 0 -1.353522 7.107224 3.441435 16 6 0 -1.470720 7.876730 5.798017 17 6 0 -2.190351 7.236029 8.031309 18 6 0 -0.870742 7.019000 7.765153 19 6 0 2.981800 4.723989 11.286727 20 6 0 0.123781 6.437848 8.684454 21 6 0 -0.112238 6.381151 10.061849 22 6 0 0.818514 5.818579 10.917109 23 6 0 2.013406 5.306756 10.403149 24 6 0 2.264212 5.366790 9.030204 25 6 0 1.324719 5.928541 8.182367 26 6 0 0.058020 9.654069 2.719148 27 6 0 1.168255 9.311374 1.951946 28 6 0 1.265863 9.754702 0.644586 29 6 0 0.293967 10.539145 0.050135 30 6 0 -0.818772 10.888934 0.804414 31 6 0 -0.913278 10.444059 2.109436 32 1 0 4.001382 11.812091 6.152063 33 1 0 0.892583 12.581572 3.498827 34 1 0 0.947414 8.008160 5.317034 35 1 0 -2.208151 8.960403 4.132004 36 1 0 -2.740271 7.012006 8.932412 37 1 0 -1.024484 6.795812 10.475525 38 1 0 0.629863 5.780451 11.983609 39 1 0 3.192026 4.971290 8.633540 40 1 0 1.514419 5.970854 7.117120 41 1 0 1.950696 8.702587 2.383680 42 1 0 0.410671 10.865265 -0.976102 43 1 0 -1.614030 11.500571 0.395474 44 1 0 -0.926994 11.085911 4.822157 45 1 0 -0.255370 10.104995 6.135540 46 1 0 -0.463328 6.500795 3.615260 47 1 0 -2.237204 6.493045 3.627217 48 1 0 -1.365136 7.414037 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233166 4.794040 0.000000 5 N 5.467652 3.896755 5.601856 2.835728 0.000000 6 N 5.938901 5.197433 6.234830 3.090075 1.352097 7 N 7.652143 5.369782 5.653373 4.471227 2.188382 8 N 2.551974 5.244739 7.429535 2.781645 4.360036 9 N 9.344392 12.670963 13.203873 9.034394 10.132074 10 C 7.221294 5.873630 6.212342 4.052935 2.082753 11 C 6.630918 4.062571 5.230098 3.784502 1.345253 12 C 4.112726 3.000597 5.820745 2.422003 1.446810 13 C 4.043133 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701193 3.808738 5.598844 2.951132 5.053197 16 C 1.736481 4.212320 7.169137 2.944775 4.265460 17 C 1.719293 6.319321 9.539100 5.000846 5.934678 18 C 2.540949 6.332376 8.803699 4.101891 5.336257 19 C 8.190420 11.559216 12.303978 8.004875 9.138180 20 C 3.986013 7.618060 9.511220 4.779018 6.035015 21 C 4.702221 8.696654 10.859606 6.095000 7.019387 22 C 6.074580 9.922122 11.662226 6.981080 7.923154 23 C 6.760693 10.195622 11.255406 6.787129 7.968920 24 C 6.291609 9.297328 9.960377 5.634836 7.115068 25 C 4.977278 7.980026 9.017025 4.499809 6.099062 26 C 5.267768 2.371652 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648569 3.661852 28 C 7.587515 4.072764 1.343772 4.031679 4.679127 29 C 7.827365 3.614604 2.347897 4.942246 5.156248 30 C 6.911637 2.344343 3.604156 4.792339 4.722830 31 C 5.598152 1.358265 4.058460 3.679462 3.693620 32 H 7.999947 6.947750 6.874802 4.781475 3.124604 33 H 6.828878 3.470862 4.994507 4.266585 2.134850 34 H 4.147479 4.777411 5.742315 0.975443 3.190608 35 H 2.841471 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230840 10.617405 6.063925 6.862345 37 H 4.426258 8.698358 11.378462 6.592619 7.268545 38 H 6.772888 10.779849 12.707267 8.000699 8.768723 39 H 7.115424 9.743052 9.808334 5.821818 7.442504 40 H 4.917057 7.367723 8.013027 3.652548 5.606079 41 H 6.571877 4.508087 2.586707 2.253556 3.769448 42 H 8.859228 4.504276 2.586739 5.984659 6.123934 43 H 7.343919 2.553640 4.504883 5.758808 5.451803 44 H 4.190486 2.293797 6.123859 3.357491 2.075345 45 H 3.522596 3.816734 6.768171 2.733658 2.039459 46 H 4.200999 4.644612 5.473589 2.608429 5.165200 47 H 3.440705 4.394344 6.573732 3.932241 5.958819 48 H 4.593720 3.480179 4.883793 3.354579 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412277 6.403508 0.000000 9 N 9.126048 11.192754 7.630127 0.000000 10 C 1.317273 1.358438 5.700452 9.874492 0.000000 11 C 2.201627 1.317294 5.650799 11.289923 2.085760 12 C 2.433804 3.601489 3.366876 10.030855 3.471661 13 C 3.305595 4.410697 2.974062 10.015592 4.294546 14 C 4.606060 5.896702 2.478265 10.049567 5.724235 15 C 5.736121 6.928353 3.180151 10.371209 6.777471 16 C 4.699855 6.424957 1.299644 8.886713 5.969724 17 C 6.021838 8.041734 2.302618 7.750646 7.334622 18 C 5.220222 7.349244 1.381459 6.858762 6.519137 19 C 8.196998 10.324657 6.490040 1.156965 9.031819 20 C 5.593680 7.829765 2.467053 5.385129 6.804549 21 C 6.492920 8.744591 3.729578 4.826003 7.658813 22 C 7.211408 9.455645 4.874437 3.504826 8.265091 23 C 7.140156 9.337846 5.087539 2.591577 8.097738 24 C 6.328407 8.482406 4.253386 3.507619 7.288558 25 C 5.503189 7.689391 2.874842 4.829183 6.601094 26 C 4.050943 4.386437 4.434770 11.359023 4.682192 27 C 4.430516 4.484113 5.200334 11.544812 4.808407 28 C 5.519357 5.071413 6.546353 12.862768 5.666714 29 C 6.209818 5.545569 7.213224 13.940842 6.346469 30 C 5.946011 5.462879 6.687085 13.797199 6.251078 31 C 4.933668 4.903654 5.360352 12.570277 5.468110 32 H 2.097515 2.150111 6.315016 9.560532 1.080776 33 H 3.230457 2.143937 6.154080 12.242273 3.145044 34 H 3.194359 4.962583 1.955001 8.166173 4.319763 35 H 5.088852 6.145443 3.317595 10.940946 6.150016 36 H 6.893202 8.935764 3.344482 7.700198 8.190606 37 H 6.857838 9.067977 4.065323 5.629714 8.050642 38 H 8.037358 10.262390 5.831534 3.484042 9.058630 39 H 6.591924 8.627352 4.893824 3.489340 7.429259 40 H 5.102172 7.179781 2.528539 5.643155 6.177448 41 H 4.216870 4.530030 4.953496 10.749826 4.598666 42 H 7.157488 6.272608 8.286140 14.944521 7.173644 43 H 6.738405 6.140207 7.440223 14.700190 7.020500 44 H 3.260411 3.963808 4.084834 10.963408 4.120343 45 H 2.509948 4.179081 2.754972 9.207411 3.738195 46 H 5.625043 6.938754 3.005932 9.654475 6.645533 47 H 6.629964 7.919563 3.470359 10.540752 7.734833 48 H 6.094973 6.952544 4.187804 11.337927 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456879 2.975873 2.527188 1.506703 2.481805 17 C 7.230673 4.806007 4.827231 3.916559 4.667314 18 C 6.670960 4.391135 4.280518 3.673818 4.351482 19 C 10.335359 8.959405 8.936859 8.923734 9.274881 20 C 7.370399 5.364965 5.292841 4.938517 5.488145 21 C 8.349542 6.398519 6.529760 6.144860 6.774795 22 C 9.219730 7.474805 7.595527 7.342146 7.890757 23 C 9.218252 7.666779 7.632424 7.541540 7.939984 24 C 8.339303 6.828882 6.607403 6.601066 6.881239 25 C 7.372579 5.635421 5.354649 5.241002 5.571240 26 C 3.312728 2.514789 1.525449 2.537097 3.000095 27 C 3.714726 3.580271 2.535294 3.621696 3.665545 28 C 4.381189 4.715812 3.805695 4.765108 4.657541 29 C 4.703029 5.072919 4.347160 5.118547 5.098354 30 C 4.386477 4.384755 3.844005 4.417000 4.641246 31 C 3.696642 3.103813 2.557418 3.121890 3.619738 32 H 3.128812 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582470 4.881407 5.917497 34 H 4.338348 2.647766 1.931232 2.503915 3.102235 35 H 4.929645 2.743646 2.164489 1.092105 2.154425 36 H 8.154724 5.766974 5.886569 4.952448 5.664183 37 H 8.592901 6.547742 6.816077 6.306854 7.048664 38 H 10.053791 8.333372 8.555009 8.272097 8.869209 39 H 8.586316 7.286665 6.950405 7.077773 7.223723 40 H 6.827608 5.151525 4.641263 4.617601 4.798654 41 H 3.987646 3.823205 2.730369 3.865651 3.818624 42 H 5.533642 6.119655 5.429922 6.168927 6.062168 43 H 5.039559 5.061269 4.689257 5.087834 5.352312 44 H 2.734936 1.090096 2.183880 2.822806 4.232998 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054645 4.216479 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246136 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308132 6.777409 27 C 4.880026 7.248859 6.573117 10.557992 7.394237 28 C 6.129724 8.535386 7.921593 11.895700 8.771850 29 C 6.575767 8.987856 8.559759 12.934508 9.560390 30 C 5.868090 8.212975 7.964357 12.740870 9.099208 31 C 4.528526 6.854994 6.612108 11.494064 7.768917 32 H 6.749542 7.925243 7.022349 8.811670 7.094455 33 H 5.745173 7.656547 7.228628 11.258678 8.076331 34 H 2.469006 4.220076 3.205841 7.110678 3.805754 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821472 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401869 39 H 6.182473 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020165 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805950 6.940203 42 H 7.639349 10.053364 9.635628 13.953600 10.630648 43 H 6.506937 8.764955 8.657316 13.625825 9.867033 44 H 3.398055 5.168783 5.020374 9.876405 6.133999 45 H 2.560500 3.945764 3.543682 8.122144 4.482040 46 H 2.769921 4.798402 4.201921 8.595194 5.103468 47 H 2.685974 4.466570 4.389347 9.435871 5.581482 48 H 3.436686 5.699913 5.408049 10.257105 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040911 9.082725 9.042485 7.942134 6.732819 27 C 8.717592 9.627881 9.390106 8.176957 7.091276 28 C 10.097765 11.009901 10.750470 9.516779 8.453468 29 C 10.848426 11.859596 11.726861 10.548781 9.404963 30 C 10.320824 11.430477 11.459392 10.376054 9.145176 31 C 8.966033 10.097983 10.185433 9.152712 7.891706 32 H 7.855153 8.292075 8.021420 7.269345 6.775163 33 H 9.084501 10.038649 10.092020 9.194052 8.147707 34 H 5.126723 6.014293 5.856833 4.743251 3.560521 35 H 6.797680 8.066560 8.396305 7.543769 6.170802 36 H 2.929192 4.245967 5.260075 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282454 9.078477 8.709046 7.443260 6.458479 42 H 11.925480 12.926092 12.765310 11.566980 10.444343 43 H 11.040953 12.202749 12.315648 11.279300 10.015961 44 H 7.088933 8.242573 8.555235 7.784588 6.554364 45 H 5.413262 6.510759 6.810501 6.097374 4.912123 46 H 6.457251 7.444833 7.323618 6.168231 4.937921 47 H 6.777351 7.933148 8.086299 7.122042 5.809936 48 H 7.837637 8.941633 8.944133 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656153 5.649883 6.484460 7.252506 7.258337 33 H 3.142399 3.628089 4.034504 4.052571 3.612979 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308597 8.324097 9.605184 10.027071 9.207990 37 H 8.336836 9.153555 10.518939 11.155250 10.503635 38 H 10.057940 10.648547 12.032149 12.851685 12.376168 39 H 8.168871 8.220443 9.508656 10.633654 10.601897 40 H 5.918558 6.161000 7.501532 8.503003 8.335559 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024024 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319331 3.650758 4.733172 5.439842 5.223309 47 H 4.010576 4.727227 5.639679 5.964333 5.413318 48 H 2.673700 3.195873 3.932203 4.244271 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436718 4.949131 4.921889 0.000000 35 H 2.822891 7.125382 4.809193 3.502664 0.000000 36 H 7.853018 8.730468 8.587290 5.259497 5.208005 37 H 9.127624 8.313526 9.264151 5.654043 6.806378 38 H 11.028591 9.041834 10.877307 7.036103 8.933874 39 H 9.453500 7.321841 9.464096 5.025940 8.083240 40 H 7.140040 6.421555 7.561767 2.777124 5.630794 41 H 3.363077 5.298588 4.172491 3.177006 4.518752 42 H 3.383904 8.037439 4.816943 6.932150 6.048097 43 H 2.131886 8.047870 4.133094 6.555889 4.557093 44 H 2.787654 5.156053 2.701678 3.637425 2.575939 45 H 4.093571 4.586327 3.795193 2.552129 3.022847 46 H 4.244913 7.387752 6.231204 2.675514 3.059592 47 H 4.434744 8.578290 6.847059 3.910607 2.518632 48 H 3.076741 7.890722 5.746372 3.774055 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317728 0.000000 38 H 4.710025 2.458076 0.000000 39 H 6.280605 4.949823 4.294460 0.000000 40 H 4.741484 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829804 10.121369 7.384053 5.482532 42 H 11.088494 12.237642 13.923272 11.611206 9.522277 43 H 9.710559 11.139558 13.116390 11.558348 9.249080 44 H 6.064559 7.097536 9.047547 8.299491 6.114831 45 H 4.854257 5.511596 7.327020 6.669293 4.602909 46 H 5.806713 6.889497 8.470137 6.394071 4.056519 47 H 5.354203 6.961442 8.863247 7.540262 5.150416 48 H 6.693287 8.112036 9.929969 8.103295 5.716646 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771510 0.000000 46 H 3.491732 6.394770 6.057136 4.763914 4.402876 47 H 4.895608 6.878815 5.992314 4.923307 4.823436 48 H 3.557417 5.140408 4.555969 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987309085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2267 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000000560 -0.000000511 2 9 0.000000071 0.000000046 0.000000035 3 9 0.000000543 0.000000883 0.000000443 4 8 -0.000000033 0.000000238 0.000000117 5 7 -0.000000184 -0.000000200 0.000000462 6 7 -0.000000514 0.000000249 0.000000364 7 7 -0.000000325 0.000000340 0.000000868 8 7 0.000000130 -0.000000224 -0.000000237 9 7 -0.000000393 -0.000000368 -0.000000023 10 6 -0.000000317 0.000000283 0.000000685 11 6 -0.000000094 0.000000463 0.000000610 12 6 -0.000000190 0.000000060 0.000000260 13 6 0.000000316 0.000000063 -0.000000056 14 6 0.000000086 -0.000000153 -0.000000253 15 6 0.000000572 0.000000062 -0.000000388 16 6 -0.000000031 -0.000000141 -0.000000320 17 6 -0.000000335 -0.000000571 -0.000000366 18 6 -0.000000198 -0.000000328 -0.000000520 19 6 -0.000000421 -0.000000355 -0.000000137 20 6 -0.000000178 -0.000000438 -0.000000125 21 6 -0.000000384 -0.000000535 -0.000000271 22 6 -0.000000314 -0.000000640 -0.000000265 23 6 -0.000000324 -0.000000365 -0.000000108 24 6 -0.000000035 -0.000000235 0.000000052 25 6 -0.000000157 -0.000000201 -0.000000215 26 6 0.000000162 0.000000306 0.000000114 27 6 0.000000323 0.000000545 0.000000177 28 6 0.000000627 0.000000616 0.000000111 29 6 0.000000463 0.000000609 0.000000330 30 6 0.000000368 0.000000402 0.000000061 31 6 0.000000323 0.000000187 0.000000044 32 1 -0.000000471 0.000000312 0.000000853 33 1 -0.000000249 0.000000238 0.000000475 34 1 0.000000052 0.000000077 0.000000048 35 1 0.000000153 -0.000000130 -0.000000329 36 1 -0.000000272 -0.000000751 -0.000000570 37 1 -0.000000497 -0.000000711 -0.000000441 38 1 -0.000000556 -0.000000732 -0.000000316 39 1 -0.000000062 -0.000000025 -0.000000011 40 1 0.000000025 -0.000000017 -0.000000188 41 1 0.000000399 0.000000508 0.000000227 42 1 0.000000605 0.000000736 0.000000267 43 1 0.000000370 0.000000358 0.000000070 44 1 -0.000000194 -0.000000029 0.000000088 45 1 -0.000000236 -0.000000138 0.000000107 46 1 0.000000417 0.000000128 -0.000000347 47 1 0.000000415 -0.000000076 -0.000000557 48 1 0.000000520 0.000000213 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000366 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 0.000000045 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 99 DE= 1.18D-11 DEPred=-7.18D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00273 0.00321 0.00371 0.00791 Eigenvalues --- 0.01008 0.01093 0.01432 0.01599 0.01672 Eigenvalues --- 0.01828 0.01944 0.02011 0.02124 0.02140 Eigenvalues --- 0.02178 0.02191 0.02222 0.02226 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02325 0.02339 0.02499 Eigenvalues --- 0.02542 0.02759 0.03088 0.03321 0.03672 Eigenvalues --- 0.04349 0.04766 0.05006 0.05139 0.05462 Eigenvalues --- 0.05583 0.05662 0.06005 0.06590 0.06852 Eigenvalues --- 0.07351 0.08294 0.09057 0.09539 0.12724 Eigenvalues --- 0.15527 0.15753 0.15864 0.15987 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16023 0.16053 0.16749 0.17405 0.17730 Eigenvalues --- 0.19212 0.19477 0.21270 0.22029 0.22309 Eigenvalues --- 0.22854 0.23128 0.23357 0.23614 0.23787 Eigenvalues --- 0.24088 0.24644 0.24949 0.24995 0.25131 Eigenvalues --- 0.25357 0.25494 0.25852 0.26391 0.26966 Eigenvalues --- 0.28027 0.29073 0.29537 0.30451 0.31225 Eigenvalues --- 0.32861 0.33907 0.34248 0.34593 0.34729 Eigenvalues --- 0.34750 0.34959 0.35036 0.35152 0.35477 Eigenvalues --- 0.35533 0.35567 0.35590 0.35603 0.35663 Eigenvalues --- 0.35864 0.35974 0.36080 0.36270 0.37279 Eigenvalues --- 0.39522 0.39864 0.40662 0.42592 0.42861 Eigenvalues --- 0.43443 0.44437 0.46100 0.46144 0.46737 Eigenvalues --- 0.47175 0.47272 0.47435 0.47880 0.48183 Eigenvalues --- 0.48492 0.48913 0.50290 0.51948 0.52433 Eigenvalues --- 0.53087 0.53967 0.55599 0.59742 0.62737 Eigenvalues --- 0.66548 0.85781 1.30274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.09454195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29264682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 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D11 -3.13791 -0.00000 0.00000 0.00000 0.00000 -3.13791 D12 -3.11110 -0.00000 0.00000 0.00000 0.00000 -3.11110 D13 0.03752 -0.00000 0.00000 0.00000 0.00000 0.03752 D14 -1.57937 -0.00000 0.00000 -0.00000 -0.00000 -1.57937 D15 2.56105 -0.00000 0.00000 -0.00000 -0.00000 2.56105 D16 0.51957 -0.00000 0.00000 -0.00000 -0.00000 0.51956 D17 1.52507 0.00000 0.00000 -0.00000 -0.00000 1.52507 D18 -0.61769 0.00000 0.00000 -0.00000 -0.00000 -0.61770 D19 -2.65918 0.00000 0.00000 -0.00000 -0.00000 -2.65918 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 -0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D25 3.13718 0.00000 0.00000 -0.00000 -0.00000 3.13718 D26 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D28 0.01212 0.00000 0.00000 0.00000 0.00000 0.01212 D29 3.14009 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0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.495450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928294 6.666318 2 9 0 -2.012125 10.806866 2.820628 3 9 0 2.347930 9.408353 -0.072975 4 8 0 1.087459 8.426226 4.446921 5 7 0 1.127601 11.186081 5.097256 6 7 0 2.117633 10.906762 5.974743 7 7 0 2.737429 12.579375 4.591095 8 7 0 -0.487014 7.382611 6.488842 9 7 0 3.761069 4.252771 12.000351 10 6 0 3.055606 11.765441 5.631108 11 6 0 1.519802 12.182365 4.282823 12 6 0 -0.105038 10.428598 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346578 8.331812 4.367057 15 6 0 -1.353528 7.107227 3.441433 16 6 0 -1.470722 7.876730 5.798016 17 6 0 -2.190354 7.236020 8.031306 18 6 0 -0.870744 7.018998 7.765152 19 6 0 2.981804 4.724001 11.286728 20 6 0 0.123780 6.437849 8.684453 21 6 0 -0.112243 6.381142 10.061847 22 6 0 0.818510 5.818574 10.917107 23 6 0 2.013409 5.306764 10.403150 24 6 0 2.264220 5.366808 9.030206 25 6 0 1.324725 5.928555 8.182369 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168253 9.311373 1.951944 28 6 0 1.265860 9.754701 0.644585 29 6 0 0.293965 10.539145 0.050135 30 6 0 -0.818772 10.888936 0.804415 31 6 0 -0.913279 10.444061 2.109437 32 1 0 4.001387 11.812075 6.152069 33 1 0 0.892596 12.581567 3.498827 34 1 0 0.947412 8.008159 5.317033 35 1 0 -2.208153 8.960406 4.132006 36 1 0 -2.740275 7.011993 8.932408 37 1 0 -1.024494 6.795793 10.475522 38 1 0 0.629855 5.780438 11.983607 39 1 0 3.192039 4.971319 8.633544 40 1 0 1.514429 5.970876 7.117122 41 1 0 1.950693 8.702584 2.383678 42 1 0 0.410669 10.865266 -0.976102 43 1 0 -1.614029 11.500576 0.395476 44 1 0 -0.926990 11.085913 4.822156 45 1 0 -0.255371 10.104994 6.135540 46 1 0 -0.463335 6.500797 3.615256 47 1 0 -2.237211 6.493049 3.627216 48 1 0 -1.365144 7.414041 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898981 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233166 4.794040 0.000000 5 N 5.467659 3.896757 5.601858 2.835727 0.000000 6 N 5.938906 5.197434 6.234834 3.090074 1.352097 7 N 7.652151 5.369786 5.653373 4.471223 2.188382 8 N 2.551974 5.244738 7.429534 2.781643 4.360031 9 N 9.344392 12.670960 13.203870 9.034391 10.132060 10 C 7.221299 5.873633 6.212346 4.052933 2.082753 11 C 6.630926 4.062575 5.230097 3.784499 1.345253 12 C 4.112734 3.000596 5.820745 2.422003 1.446810 13 C 4.043136 2.871819 4.880455 1.404793 2.497626 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701188 3.808737 5.598843 2.951132 5.053197 16 C 1.736481 4.212321 7.169136 2.944774 4.265460 17 C 1.719293 6.319325 9.539100 5.000847 5.934682 18 C 2.540949 6.332377 8.803699 4.101891 5.336255 19 C 8.190420 11.559213 12.303975 8.004872 9.138167 20 C 3.986013 7.618060 9.511219 4.779017 6.035009 21 C 4.702221 8.696656 10.859608 6.095002 7.019388 22 C 6.074580 9.922123 11.662228 6.981081 7.923152 23 C 6.760693 10.195620 11.255405 6.787127 7.968910 24 C 6.291609 9.297323 9.960372 5.634830 7.115050 25 C 4.977278 7.980021 9.017020 4.499803 6.099045 26 C 5.267771 2.371652 3.619395 2.356385 3.024313 27 C 6.426002 3.620209 2.345494 2.648569 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679129 29 C 7.827367 3.614604 2.347897 4.942245 5.156250 30 C 6.911640 2.344343 3.604156 4.792339 4.722833 31 C 5.598155 1.358265 4.058460 3.679462 3.693622 32 H 7.999950 6.947753 6.874807 4.781473 3.124604 33 H 6.828889 3.470867 4.994502 4.266581 2.134850 34 H 4.147480 4.777411 5.742315 0.975443 3.190605 35 H 2.841472 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230844 10.617405 6.063926 6.862350 37 H 4.426257 8.698363 11.378467 6.592624 7.268554 38 H 6.772888 10.779852 12.707270 8.000702 8.768725 39 H 7.115424 9.743045 9.808326 5.821808 7.442479 40 H 4.917059 7.367716 8.013019 3.652536 5.606055 41 H 6.571878 4.508087 2.586707 2.253556 3.769449 42 H 8.859229 4.504276 2.586739 5.984659 6.123937 43 H 7.343923 2.553640 4.504883 5.758808 5.451805 44 H 4.190497 2.293796 6.123857 3.357491 2.075345 45 H 3.522603 3.816732 6.768172 2.733659 2.039459 46 H 4.200995 4.644611 5.473586 2.608430 5.165200 47 H 3.440698 4.394344 6.573731 3.932241 5.958819 48 H 4.593716 3.480177 4.883793 3.354580 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412270 6.403502 0.000000 9 N 9.126030 11.192732 7.630127 0.000000 10 C 1.317273 1.358438 5.700444 9.874469 0.000000 11 C 2.201627 1.317294 5.650794 11.289906 2.085760 12 C 2.433804 3.601489 3.366873 10.030848 3.471661 13 C 3.305596 4.410696 2.974060 10.015589 4.294546 14 C 4.606059 5.896702 2.478266 10.049567 5.724234 15 C 5.736121 6.928352 3.180154 10.371215 6.777470 16 C 4.699853 6.424956 1.299644 8.886713 5.969722 17 C 6.021839 8.041737 2.302619 7.750647 7.334623 18 C 5.220217 7.349241 1.381460 6.858762 6.519132 19 C 8.196982 10.324637 6.490040 1.156965 9.031797 20 C 5.593671 7.829756 2.467054 5.385129 6.804539 21 C 6.492919 8.744590 3.729579 4.826003 7.658812 22 C 7.211403 9.455639 4.874438 3.504826 8.265084 23 C 7.140141 9.337829 5.087540 2.591576 8.097720 24 C 6.328383 8.482380 4.253385 3.507619 7.288530 25 C 5.503168 7.689368 2.874841 4.829183 6.601069 26 C 4.050945 4.386438 4.434769 11.359020 4.682194 27 C 4.430519 4.484113 5.200333 11.544809 4.808410 28 C 5.519362 5.071414 6.546352 12.862765 5.666718 29 C 6.209822 5.545572 7.213223 13.940839 6.346474 30 C 5.946014 5.462883 6.687084 13.797196 6.251083 31 C 4.933671 4.903657 5.360351 12.570274 5.468113 32 H 2.097514 2.150111 6.315007 9.560504 1.080776 33 H 3.230457 2.143937 6.154076 12.242258 3.145044 34 H 3.194354 4.962576 1.954999 8.166170 4.319757 35 H 5.088851 6.145444 3.317594 10.940945 6.150015 36 H 6.893205 8.935770 3.344482 7.700198 8.190609 37 H 6.857845 9.067986 4.065324 5.629714 8.050650 38 H 8.037358 10.262390 5.831535 3.484041 9.058629 39 H 6.591893 8.627316 4.893823 3.489340 7.429222 40 H 5.102142 7.179749 2.528538 5.643155 6.177414 41 H 4.216873 4.530028 4.953495 10.749823 4.598667 42 H 7.157493 6.272612 8.286140 14.944518 7.173649 43 H 6.738408 6.140213 7.440222 14.700186 7.020505 44 H 3.260411 3.963809 4.084834 10.963403 4.120344 45 H 2.509947 4.179082 2.754969 9.207406 3.738195 46 H 5.625043 6.938751 3.005936 9.654482 6.645532 47 H 6.629963 7.919563 3.470362 10.540759 7.734832 48 H 6.094974 6.952544 4.187807 11.337933 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481804 17 C 7.230678 4.806012 4.827233 3.916559 4.667312 18 C 6.670958 4.391136 4.280518 3.673818 4.351483 19 C 10.335344 8.959399 8.936856 8.923734 9.274887 20 C 7.370393 5.364963 5.292840 4.938517 5.488148 21 C 8.349544 6.398522 6.529762 6.144862 6.774797 22 C 9.219728 7.474806 7.595528 7.342147 7.890759 23 C 9.218239 7.666774 7.632422 7.541541 7.939989 24 C 8.339282 6.828872 6.607398 6.601066 6.881246 25 C 7.372561 5.635411 5.354643 5.241002 5.571246 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714724 3.580271 2.535294 3.621696 3.665544 28 C 4.381189 4.715812 3.805695 4.765108 4.657540 29 C 4.703030 5.072919 4.347160 5.118547 5.098353 30 C 4.386480 4.384755 3.844005 4.417000 4.641245 31 C 3.696645 3.103813 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221268 6.625649 7.626157 33 H 1.080463 2.866003 3.582469 4.881407 5.917496 34 H 4.338343 2.647764 1.931232 2.503916 3.102238 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154731 5.766981 5.886571 4.952448 5.664180 37 H 8.592912 6.547752 6.816082 6.306856 7.048664 38 H 10.053793 8.333376 8.555012 8.272099 8.869211 39 H 8.586288 7.286650 6.950397 7.077773 7.223732 40 H 6.827582 5.151509 4.641253 4.617600 4.798663 41 H 3.987643 3.823205 2.730369 3.865651 3.818624 42 H 5.533644 6.119655 5.429922 6.168927 6.062167 43 H 5.039563 5.061269 4.689257 5.087834 5.352311 44 H 2.734936 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054642 4.216479 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246136 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158732 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254692 5.767873 10.308130 6.777409 27 C 4.880026 7.248859 6.573117 10.557989 7.394236 28 C 6.129724 8.535386 7.921592 11.895698 8.771849 29 C 6.575768 8.987857 8.559759 12.934505 9.560390 30 C 5.868090 8.212977 7.964357 12.740867 9.099208 31 C 4.528526 6.854997 6.612108 11.494061 7.768917 32 H 6.749539 7.925243 7.022342 8.811644 7.094442 33 H 5.745175 7.656554 7.228628 11.258665 8.076327 34 H 2.469006 4.220077 3.205841 7.110675 3.805753 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821473 2.743578 2.723888 4.582663 2.157449 38 H 6.860641 5.068824 4.645556 2.670836 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779345 4.020167 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805948 6.940202 42 H 7.639350 10.053365 9.635628 13.953598 10.630647 43 H 6.506938 8.764958 8.657316 13.625822 9.867032 44 H 3.398059 5.168791 5.020377 9.876400 6.134000 45 H 2.560500 3.945770 3.543683 8.122139 4.482038 46 H 2.769921 4.798400 4.201922 8.595201 5.103472 47 H 2.685974 4.466566 4.389347 9.435878 5.581485 48 H 3.436686 5.699911 5.408050 10.257111 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082726 9.042483 7.942128 6.732814 27 C 8.717594 9.627882 9.390104 8.176951 7.091271 28 C 10.097767 11.009902 10.750468 9.516774 8.453464 29 C 10.848428 11.859597 11.726859 10.548776 9.404958 30 C 10.320826 11.430478 11.459389 10.376049 9.145172 31 C 8.966036 10.097984 10.185430 9.152708 7.891702 32 H 7.855149 8.292066 8.021398 7.269312 6.775134 33 H 9.084504 10.038648 10.092009 9.194034 8.147691 34 H 5.126725 6.014294 5.856831 4.743245 3.560515 35 H 6.797680 8.066561 8.396304 7.543768 6.170801 36 H 2.929191 4.245967 5.260076 5.268888 4.273245 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282456 9.078478 8.709044 7.443255 6.458474 42 H 11.925483 12.926093 12.765308 11.566975 10.444339 43 H 11.040955 12.202751 12.315646 11.279295 10.015957 44 H 7.088938 8.242576 8.555232 7.784579 6.554357 45 H 5.413266 6.510761 6.810497 6.097364 4.912113 46 H 6.457254 7.444837 7.323625 6.168240 4.937929 47 H 6.777351 7.933150 8.086305 7.122051 5.809946 48 H 7.837639 8.941636 8.944138 7.835769 6.553191 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656156 5.649886 6.484465 7.252512 7.258342 33 H 3.142397 3.628085 4.034501 4.052570 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308599 8.324098 9.605185 10.027073 9.207993 37 H 8.336841 9.153560 10.518944 11.155256 10.503640 38 H 10.057943 10.648550 12.032152 12.851688 12.376171 39 H 8.168863 8.220435 9.508648 10.633647 10.601890 40 H 5.918549 6.160991 7.501524 8.502995 8.335551 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319329 3.650756 4.733170 5.439839 5.223306 47 H 4.010576 4.727226 5.639678 5.964332 5.413317 48 H 2.673699 3.195873 3.932203 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949125 4.921884 0.000000 35 H 2.822892 7.125382 4.809196 3.502664 0.000000 36 H 7.853021 8.730469 8.587299 5.259498 5.208005 37 H 9.127629 8.313533 9.264162 5.654047 6.806379 38 H 11.028593 9.041831 10.877310 7.036106 8.933875 39 H 9.453492 7.321797 9.464071 5.025932 8.083238 40 H 7.140032 6.421518 7.561744 2.777112 5.630793 41 H 3.363077 5.298590 4.172485 3.177007 4.518752 42 H 3.383904 8.037446 4.816942 6.932150 6.048098 43 H 2.131886 8.047875 4.133098 6.555889 4.557094 44 H 2.787653 5.156053 2.701680 3.637425 2.575940 45 H 4.093570 4.586327 3.795194 2.552129 3.022844 46 H 4.244912 7.387750 6.231201 2.675517 3.059592 47 H 4.434743 8.578289 6.847060 3.910609 2.518633 48 H 3.076739 7.890723 5.746371 3.774058 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317725 0.000000 38 H 4.710024 2.458076 0.000000 39 H 6.280607 4.949823 4.294459 0.000000 40 H 4.741487 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829809 10.121372 7.384044 5.482522 42 H 11.088495 12.237647 13.923275 11.611199 9.522270 43 H 9.710561 11.139563 13.116393 11.558341 9.249073 44 H 6.064569 7.097548 9.047552 8.299478 6.114818 45 H 4.854263 5.511607 7.327025 6.669279 4.602894 46 H 5.806710 6.889498 8.470140 6.394082 4.056530 47 H 5.354198 6.961439 8.863247 7.540275 5.150429 48 H 6.693284 8.112036 9.929971 8.103303 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498830 0.000000 45 H 4.572739 7.183111 6.061512 1.771510 0.000000 46 H 3.491730 6.394767 6.057134 4.763914 4.402877 47 H 4.895607 6.878814 5.992313 4.923308 4.823436 48 H 3.557418 5.140407 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988807297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1363 253. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 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 0.000000009 -0.000000516 -0.000000575 2 9 0.000000116 0.000000021 -0.000000012 3 9 0.000000561 0.000000886 0.000000426 4 8 -0.000000062 0.000000254 0.000000108 5 7 -0.000000056 -0.000000033 0.000000346 6 7 -0.000000434 0.000000146 0.000000462 7 7 -0.000000534 0.000000377 0.000000760 8 7 0.000000106 -0.000000337 -0.000000047 9 7 -0.000000350 -0.000000413 0.000000017 10 6 -0.000000356 0.000000190 0.000000780 11 6 -0.000000114 0.000000518 0.000000531 12 6 -0.000000258 0.000000026 0.000000277 13 6 0.000000356 0.000000077 -0.000000092 14 6 0.000000093 -0.000000171 -0.000000250 15 6 0.000000576 0.000000061 -0.000000399 16 6 -0.000000136 -0.000000070 -0.000000398 17 6 -0.000000158 -0.000000575 -0.000000401 18 6 -0.000000100 -0.000000387 -0.000000411 19 6 -0.000000409 -0.000000346 -0.000000118 20 6 -0.000000162 -0.000000426 -0.000000233 21 6 -0.000000386 -0.000000485 -0.000000428 22 6 -0.000000345 -0.000000613 -0.000000218 23 6 -0.000000312 -0.000000372 -0.000000168 24 6 -0.000000103 -0.000000216 -0.000000059 25 6 -0.000000261 -0.000000187 -0.000000124 26 6 0.000000189 0.000000315 0.000000066 27 6 0.000000296 0.000000552 0.000000208 28 6 0.000000670 0.000000571 0.000000171 29 6 0.000000462 0.000000629 0.000000286 30 6 0.000000319 0.000000411 0.000000097 31 6 0.000000279 0.000000183 0.000000127 32 1 -0.000000445 0.000000316 0.000000867 33 1 -0.000000189 0.000000194 0.000000552 34 1 0.000000046 0.000000077 0.000000043 35 1 0.000000161 -0.000000124 -0.000000333 36 1 -0.000000279 -0.000000750 -0.000000554 37 1 -0.000000500 -0.000000693 -0.000000419 38 1 -0.000000549 -0.000000725 -0.000000282 39 1 -0.000000070 -0.000000044 0.000000002 40 1 0.000000023 -0.000000036 -0.000000147 41 1 0.000000389 0.000000521 0.000000216 42 1 0.000000608 0.000000741 0.000000244 43 1 0.000000363 0.000000359 0.000000062 44 1 -0.000000179 -0.000000044 0.000000092 45 1 -0.000000233 -0.000000122 0.000000137 46 1 0.000000418 0.000000126 -0.000000348 47 1 0.000000419 -0.000000075 -0.000000557 48 1 0.000000522 0.000000208 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000365 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 0.000000047 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 14 100 DE= 4.55D-12 DEPred=-1.50D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00287 0.00329 0.00406 0.00791 Eigenvalues --- 0.01010 0.01093 0.01438 0.01593 0.01667 Eigenvalues --- 0.01828 0.01944 0.02014 0.02124 0.02140 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02295 0.02301 0.02325 0.02339 0.02499 Eigenvalues --- 0.02539 0.02755 0.03090 0.03321 0.03672 Eigenvalues --- 0.04345 0.04768 0.04999 0.05139 0.05464 Eigenvalues --- 0.05583 0.05663 0.06007 0.06588 0.06845 Eigenvalues --- 0.07352 0.08295 0.09070 0.09535 0.12719 Eigenvalues --- 0.15515 0.15754 0.15869 0.15989 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16023 0.16053 0.16764 0.17399 0.17745 Eigenvalues --- 0.19213 0.19472 0.21274 0.22028 0.22308 Eigenvalues --- 0.22868 0.23143 0.23373 0.23611 0.23775 Eigenvalues --- 0.24089 0.24644 0.24945 0.24995 0.25131 Eigenvalues --- 0.25357 0.25509 0.25852 0.26373 0.26949 Eigenvalues --- 0.28012 0.29066 0.29536 0.30451 0.31234 Eigenvalues --- 0.32857 0.33871 0.34238 0.34594 0.34727 Eigenvalues --- 0.34746 0.34959 0.35035 0.35156 0.35477 Eigenvalues --- 0.35533 0.35567 0.35590 0.35602 0.35664 Eigenvalues --- 0.35865 0.35980 0.36081 0.36261 0.37293 Eigenvalues --- 0.39530 0.39845 0.40668 0.42589 0.42861 Eigenvalues --- 0.43441 0.44417 0.46100 0.46128 0.46738 Eigenvalues --- 0.47176 0.47271 0.47443 0.47858 0.48173 Eigenvalues --- 0.48492 0.48910 0.50289 0.51950 0.52440 Eigenvalues --- 0.53085 0.53969 0.55600 0.59749 0.62775 Eigenvalues --- 0.66499 0.86208 1.30303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.30759559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19960432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.265389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973630 7.928309 6.666323 2 9 0 -2.012128 10.806855 2.820626 3 9 0 2.347939 9.408364 -0.072972 4 8 0 1.087465 8.426230 4.446923 5 7 0 1.127593 11.186089 5.097253 6 7 0 2.117628 10.906777 5.974738 7 7 0 2.737406 12.579402 4.591095 8 7 0 -0.487010 7.382605 6.488840 9 7 0 3.761056 4.252741 12.000348 10 6 0 3.055592 11.765467 5.631106 11 6 0 1.519783 12.182381 4.282823 12 6 0 -0.105042 10.428598 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346571 8.331807 4.367056 15 6 0 -1.353513 7.107219 3.441435 16 6 0 -1.470717 7.876730 5.798016 17 6 0 -2.190347 7.236036 8.031311 18 6 0 -0.870740 7.019002 7.765153 19 6 0 2.981794 4.723977 11.286726 20 6 0 0.123782 6.437847 8.684454 21 6 0 -0.112228 6.381170 10.061851 22 6 0 0.818523 5.818595 10.917111 23 6 0 2.013403 5.306748 10.403149 24 6 0 2.264200 5.366761 9.030201 25 6 0 1.324709 5.928516 8.182364 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168258 9.311378 1.951946 28 6 0 1.265866 9.754706 0.644586 29 6 0 0.293967 10.539145 0.050135 30 6 0 -0.818773 10.888931 0.804413 31 6 0 -0.913279 10.444056 2.109436 32 1 0 4.001374 11.812109 6.152065 33 1 0 0.892572 12.581578 3.498829 34 1 0 0.947416 8.008160 5.317034 35 1 0 -2.208149 8.960396 4.132000 36 1 0 -2.740266 7.012015 8.932415 37 1 0 -1.024464 6.795851 10.475528 38 1 0 0.629879 5.780483 11.983613 39 1 0 3.192005 4.971243 8.633535 40 1 0 1.514401 5.970814 7.117115 41 1 0 1.950701 8.702593 2.383681 42 1 0 0.410670 10.865266 -0.976102 43 1 0 -1.614033 11.500566 0.395473 44 1 0 -0.926997 11.085909 4.822156 45 1 0 -0.255371 10.104995 6.135540 46 1 0 -0.463319 6.500792 3.615264 47 1 0 -2.237196 6.493039 3.627215 48 1 0 -1.365124 7.414032 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794041 0.000000 5 N 5.467645 3.896754 5.601854 2.835729 0.000000 6 N 5.938895 5.197431 6.234827 3.090075 1.352097 7 N 7.652135 5.369782 5.653378 4.471233 2.188382 8 N 2.551974 5.244738 7.429537 2.781645 4.360040 9 N 9.344390 12.670966 13.203878 9.034397 10.132086 10 C 7.221287 5.873629 6.212343 4.052939 2.082753 11 C 6.630910 4.062571 5.230101 3.784507 1.345254 12 C 4.112719 3.000596 5.820744 2.422003 1.446810 13 C 4.043130 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437176 3.847285 15 C 3.701198 3.808738 5.598845 2.951130 5.053197 16 C 1.736481 4.212317 7.169138 2.944774 4.265459 17 C 1.719293 6.319316 9.539101 5.000845 5.934673 18 C 2.540948 6.332374 8.803701 4.101891 5.336257 19 C 8.190419 11.559218 12.303983 8.004878 9.138191 20 C 3.986012 7.618059 9.511222 4.779019 6.035018 21 C 4.702221 8.696646 10.859602 6.094994 7.019376 22 C 6.074580 9.922117 11.662224 6.981076 7.923147 23 C 6.760692 10.195623 11.255411 6.787132 7.968930 24 C 6.291607 9.297335 9.960388 5.634847 7.115092 25 C 4.977276 7.980032 9.017035 4.499820 6.099085 26 C 5.267765 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722829 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999940 6.947749 6.874803 4.781480 3.124604 33 H 6.828869 3.470861 4.994511 4.266589 2.134850 34 H 4.147476 4.777410 5.742316 0.975443 3.190611 35 H 2.841471 2.273222 6.216140 3.353443 4.124632 36 H 2.455449 7.230835 10.617406 6.063924 6.862339 37 H 4.426258 8.698343 11.378452 6.592606 7.268520 38 H 6.772888 10.779841 12.707261 8.000691 8.768709 39 H 7.115422 9.743064 9.808351 5.821834 7.442540 40 H 4.917054 7.367735 8.013044 3.652570 5.606117 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123932 43 H 7.343915 2.553640 4.504882 5.758809 5.451802 44 H 4.190477 2.293796 6.123858 3.357491 2.075344 45 H 3.522588 3.816734 6.768170 2.733658 2.039459 46 H 4.201003 4.644614 5.473594 2.608429 5.165201 47 H 3.440714 4.394343 6.573732 3.932240 5.958819 48 H 4.593725 3.480181 4.883791 3.354575 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403514 0.000000 9 N 9.126063 11.192773 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874512 0.000000 11 C 2.201627 1.317294 5.650803 11.289938 2.085760 12 C 2.433804 3.601489 3.366878 10.030862 3.471661 13 C 3.305595 4.410700 2.974063 10.015595 4.294548 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736121 6.928356 3.180148 10.371203 6.777473 16 C 4.699855 6.424958 1.299645 8.886713 5.969725 17 C 6.021834 8.041728 2.302619 7.750645 7.334617 18 C 5.220223 7.349245 1.381459 6.858761 6.519139 19 C 8.197013 10.324674 6.490040 1.156965 9.031837 20 C 5.593686 7.829771 2.467054 5.385128 6.804556 21 C 6.492909 8.744579 3.729576 4.826003 7.658802 22 C 7.211402 9.455638 4.874436 3.504826 8.265085 23 C 7.140169 9.337860 5.087539 2.591577 8.097753 24 C 6.328437 8.482439 4.253387 3.507619 7.288593 25 C 5.503219 7.689422 2.874844 4.829183 6.601127 26 C 4.050941 4.386441 4.434771 11.359027 4.682193 27 C 4.430514 4.484118 5.200336 11.544817 4.808409 28 C 5.519355 5.071417 6.546354 12.862773 5.666715 29 C 6.209816 5.545572 7.213224 13.940846 6.346470 30 C 5.946009 5.462880 6.687085 13.797203 6.251078 31 C 4.933667 4.903655 5.360352 12.570280 5.468110 32 H 2.097515 2.150112 6.315023 9.560555 1.080776 33 H 3.230457 2.143937 6.154083 12.242286 3.145044 34 H 3.194362 4.962590 1.955001 8.166176 4.319769 35 H 5.088853 6.145444 3.317596 10.940947 6.150017 36 H 6.893197 8.935757 3.344482 7.700195 8.190600 37 H 6.857811 9.067948 4.065319 5.629715 8.050613 38 H 8.037342 10.262373 5.831532 3.484041 9.058613 39 H 6.591969 8.627402 4.893826 3.489340 7.429312 40 H 5.102219 7.179829 2.528543 5.643156 6.177499 41 H 4.216869 4.530036 4.953498 10.749831 4.598668 42 H 7.157486 6.272611 8.286141 14.944525 7.173644 43 H 6.738403 6.140208 7.440222 14.700193 7.020500 44 H 3.260411 3.963807 4.084836 10.963415 4.120342 45 H 2.509948 4.179080 2.754975 9.207418 3.738194 46 H 5.625043 6.938760 3.005927 9.654466 6.645537 47 H 6.629965 7.919567 3.470357 10.540746 7.734835 48 H 6.094971 6.952546 4.187801 11.337921 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456879 2.975872 2.527187 1.506703 2.481805 17 C 7.230668 4.806001 4.827230 3.916559 4.667317 18 C 6.670960 4.391134 4.280517 3.673818 4.351481 19 C 10.335373 8.959411 8.936862 8.923733 9.274876 20 C 7.370403 5.364967 5.292842 4.938517 5.488142 21 C 8.349531 6.398509 6.529754 6.144858 6.774795 22 C 9.219724 7.474799 7.595523 7.342144 7.890755 23 C 9.218263 7.666784 7.632427 7.541540 7.939979 24 C 8.339331 6.828898 6.607413 6.601067 6.881232 25 C 7.372605 5.635438 5.354659 5.241004 5.571232 26 C 3.312731 2.514789 1.525449 2.537097 3.000096 27 C 3.714729 3.580271 2.535294 3.621697 3.665546 28 C 4.381192 4.715811 3.805695 4.765108 4.657542 29 C 4.703031 5.072918 4.347159 5.118547 5.098355 30 C 4.386478 4.384754 3.844005 4.416999 4.641247 31 C 3.696644 3.103813 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221270 6.625653 7.626160 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338354 2.647767 1.931232 2.503913 3.102231 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154717 5.766968 5.886567 4.952448 5.664187 37 H 8.592875 6.547721 6.816064 6.306849 7.048666 38 H 10.053775 8.333360 8.555001 8.272095 8.869209 39 H 8.586358 7.286690 6.950420 7.077776 7.223713 40 H 6.827650 5.151553 4.641281 4.617604 4.798642 41 H 3.987650 3.823204 2.730369 3.865652 3.818624 42 H 5.533644 6.119654 5.429922 6.168927 6.062170 43 H 5.039560 5.061269 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198007 4.267213 1.434613 2.793557 24 C 5.540448 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397761 26 C 3.869807 6.254688 5.767872 10.308136 6.777410 27 C 4.880027 7.248859 6.573118 10.557996 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771852 29 C 6.575767 8.987854 8.559758 12.934511 9.560391 30 C 5.868088 8.212972 7.964355 12.740873 9.099209 31 C 4.528524 6.854991 6.612106 11.494066 7.768917 32 H 6.749543 7.925239 7.022351 8.811691 7.094462 33 H 5.745172 7.656540 7.228627 11.258690 8.076335 34 H 2.469005 4.220075 3.205840 7.110681 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821469 2.743582 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870406 4.631771 2.672967 3.401105 40 H 3.779347 4.020161 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953604 10.630649 43 H 6.506935 8.764952 8.657314 13.625828 9.867032 44 H 3.398053 5.168777 5.020372 9.876411 6.134000 45 H 2.560499 3.945758 3.543681 8.122150 4.482042 46 H 2.769921 4.798404 4.201918 8.595185 5.103463 47 H 2.685976 4.466576 4.389348 9.435865 5.581481 48 H 3.436686 5.699916 5.408048 10.257099 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082721 9.042488 7.942143 6.732829 27 C 8.717587 9.627878 9.390110 8.176967 7.091287 28 C 10.097761 11.009898 10.750474 9.516789 8.453478 29 C 10.848420 11.859592 11.726864 10.548790 9.404972 30 C 10.320817 11.430472 11.459394 10.376062 9.145184 31 C 8.966027 10.097979 10.185435 9.152721 7.891715 32 H 7.855141 8.292069 8.021437 7.269384 6.775198 33 H 9.084489 10.038642 10.092029 9.194076 8.147729 34 H 5.126717 6.014289 5.856835 4.743261 3.560532 35 H 6.797678 8.066560 8.396306 7.543772 6.170805 36 H 2.929194 4.245968 5.260073 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282450 9.078475 8.709051 7.443272 6.458491 42 H 11.925475 12.926088 12.765314 11.566989 10.444352 43 H 11.040947 12.202745 12.315650 11.279308 10.015969 44 H 7.088922 8.242567 8.555240 7.784603 6.554379 45 H 5.413251 6.510752 6.810506 6.097390 4.912140 46 H 6.457249 7.444829 7.323611 6.168220 4.937910 47 H 6.777356 7.933150 8.086294 7.122031 5.809926 48 H 7.837636 8.941630 8.944127 7.835755 6.553177 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649885 6.484461 7.252507 7.258337 33 H 3.142401 3.628093 4.034508 4.052573 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308595 8.324097 9.605184 10.027070 9.207988 37 H 8.336824 9.153544 10.518929 11.155238 10.503622 38 H 10.057933 10.648541 12.032143 12.851677 12.376160 39 H 8.168886 8.220460 9.508672 10.633670 10.601911 40 H 5.918574 6.161018 7.501549 8.503018 8.335573 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460243 4.489878 5.708540 6.125554 5.417830 46 H 3.319334 3.650762 4.733177 5.439846 5.223312 47 H 4.010576 4.727227 5.639679 5.964332 5.413316 48 H 2.673699 3.195871 3.932202 4.244271 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949137 4.921893 0.000000 35 H 2.822889 7.125384 4.809193 3.502663 0.000000 36 H 7.853015 8.730461 8.587282 5.259495 5.208006 37 H 9.127610 8.313496 9.264124 5.654031 6.806373 38 H 11.028583 9.041816 10.877292 7.036096 8.933873 39 H 9.453513 7.321900 9.464133 5.025955 8.083244 40 H 7.140054 6.421610 7.561803 2.777146 5.630798 41 H 3.363077 5.298591 4.172495 3.177008 4.518751 42 H 3.383904 8.037439 4.816945 6.932151 6.048095 43 H 2.131886 8.047869 4.133094 6.555889 4.557090 44 H 2.787654 5.156051 2.701676 3.637426 2.575940 45 H 4.093570 4.586326 3.795192 2.552130 3.022850 46 H 4.244916 7.387755 6.231209 2.675510 3.059592 47 H 4.434743 8.578293 6.847060 3.910605 2.518631 48 H 3.076741 7.890722 5.746373 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317737 0.000000 38 H 4.710028 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829794 10.121363 7.384070 5.482551 42 H 11.088493 12.237630 13.923265 11.611222 9.522292 43 H 9.710555 11.139544 13.116382 11.558362 9.249093 44 H 6.064552 7.097515 9.047534 8.299514 6.114855 45 H 4.854250 5.511573 7.327008 6.669318 4.602938 46 H 5.806715 6.889497 8.470136 6.394057 4.056502 47 H 5.354211 6.961452 8.863253 7.540247 5.150397 48 H 6.693291 8.112036 9.929967 8.103284 5.716635 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183110 6.061514 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763915 4.402876 47 H 4.895608 6.878815 5.992313 4.923307 4.823437 48 H 3.557414 5.140408 4.555970 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985437849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000004 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2034 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 495. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000168 -0.000000534 -0.000000463 2 9 0.000000079 0.000000075 -0.000000027 3 9 0.000000659 0.000000826 0.000000351 4 8 0.000000176 0.000000158 0.000000119 5 7 -0.000000163 0.000000017 0.000000610 6 7 -0.000000578 0.000000303 0.000000281 7 7 0.000000007 0.000000456 0.000000751 8 7 -0.000000091 -0.000000055 -0.000000359 9 7 -0.000000498 -0.000000291 -0.000000123 10 6 -0.000000380 0.000000211 0.000000761 11 6 -0.000000489 0.000000005 0.000000714 12 6 0.000000000 0.000000125 0.000000172 13 6 0.000000017 0.000000115 0.000000053 14 6 0.000000172 0.000000000 -0.000000257 15 6 0.000000396 0.000000039 -0.000000373 16 6 0.000000272 -0.000000384 -0.000000156 17 6 -0.000000347 -0.000000597 -0.000000458 18 6 -0.000000150 -0.000000318 -0.000000546 19 6 -0.000000193 -0.000000489 0.000000059 20 6 -0.000000243 -0.000000403 -0.000000183 21 6 -0.000000385 -0.000000670 -0.000000131 22 6 -0.000000507 -0.000000594 -0.000000282 23 6 -0.000000381 -0.000000329 -0.000000151 24 6 -0.000000054 -0.000000154 -0.000000077 25 6 0.000000043 -0.000000175 -0.000000267 26 6 0.000000217 0.000000276 0.000000120 27 6 0.000000408 0.000000468 0.000000175 28 6 0.000000419 0.000000696 0.000000263 29 6 0.000000507 0.000000597 0.000000246 30 6 0.000000398 0.000000399 0.000000113 31 6 0.000000268 0.000000243 -0.000000027 32 1 -0.000000420 0.000000331 0.000000851 33 1 -0.000000207 0.000000350 0.000000453 34 1 0.000000091 0.000000088 0.000000013 35 1 0.000000116 -0.000000121 -0.000000285 36 1 -0.000000299 -0.000000739 -0.000000582 37 1 -0.000000500 -0.000000788 -0.000000398 38 1 -0.000000595 -0.000000771 -0.000000297 39 1 0.000000014 0.000000020 -0.000000029 40 1 0.000000085 0.000000005 -0.000000139 41 1 0.000000385 0.000000511 0.000000235 42 1 0.000000594 0.000000737 0.000000293 43 1 0.000000355 0.000000371 0.000000091 44 1 -0.000000212 -0.000000076 0.000000126 45 1 -0.000000277 -0.000000150 0.000000037 46 1 0.000000471 0.000000123 -0.000000333 47 1 0.000000464 -0.000000073 -0.000000573 48 1 0.000000524 0.000000165 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000851 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000121 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 14 101 DE= -7.28D-12 DEPred=-8.27D-12 R= 8.80D-01 Trust test= 8.80D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00280 0.00338 0.00399 0.00791 Eigenvalues --- 0.01009 0.01094 0.01421 0.01610 0.01679 Eigenvalues --- 0.01830 0.01944 0.02011 0.02124 0.02144 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02231 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02275 Eigenvalues --- 0.02297 0.02299 0.02327 0.02342 0.02501 Eigenvalues --- 0.02542 0.02757 0.03091 0.03324 0.03673 Eigenvalues --- 0.04381 0.04761 0.05141 0.05265 0.05472 Eigenvalues --- 0.05614 0.05735 0.06002 0.06642 0.06910 Eigenvalues --- 0.07434 0.08305 0.09096 0.09559 0.12751 Eigenvalues --- 0.15648 0.15766 0.15874 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16061 0.16751 0.17649 0.17818 Eigenvalues --- 0.19238 0.19753 0.21296 0.22036 0.22331 Eigenvalues --- 0.22979 0.23173 0.23419 0.23615 0.23884 Eigenvalues --- 0.24125 0.24646 0.24967 0.25001 0.25128 Eigenvalues --- 0.25376 0.25562 0.25859 0.26716 0.27266 Eigenvalues --- 0.28298 0.29276 0.29535 0.30479 0.31241 Eigenvalues --- 0.32881 0.34038 0.34342 0.34599 0.34730 Eigenvalues --- 0.34852 0.34992 0.35115 0.35216 0.35479 Eigenvalues --- 0.35533 0.35570 0.35593 0.35633 0.35676 Eigenvalues --- 0.35921 0.35986 0.36089 0.36322 0.37681 Eigenvalues --- 0.39633 0.39898 0.40745 0.42657 0.42880 Eigenvalues --- 0.43444 0.44446 0.46102 0.46409 0.46736 Eigenvalues --- 0.47263 0.47299 0.47482 0.47932 0.48196 Eigenvalues --- 0.48532 0.49008 0.50514 0.52066 0.52454 Eigenvalues --- 0.53125 0.53967 0.55707 0.59790 0.62890 Eigenvalues --- 0.66711 0.92897 1.30569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.76966195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17567 0.82433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 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-0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.363062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928300 6.666321 2 9 0 -2.012126 10.806862 2.820627 3 9 0 2.347933 9.408356 -0.072974 4 8 0 1.087461 8.426227 4.446922 5 7 0 1.127599 11.186084 5.097254 6 7 0 2.117633 10.906767 5.974739 7 7 0 2.737422 12.579384 4.591092 8 7 0 -0.487013 7.382610 6.488842 9 7 0 3.761064 4.252759 12.000350 10 6 0 3.055603 11.765450 5.631104 11 6 0 1.519796 12.182371 4.282821 12 6 0 -0.105039 10.428598 5.106129 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346576 8.331811 4.367058 15 6 0 -1.353524 7.107225 3.441435 16 6 0 -1.470720 7.876731 5.798017 17 6 0 -2.190352 7.236026 8.031308 18 6 0 -0.870743 7.019000 7.765153 19 6 0 2.981800 4.723992 11.286728 20 6 0 0.123781 6.437849 8.684454 21 6 0 -0.112241 6.381146 10.061848 22 6 0 0.818511 5.818575 10.917108 23 6 0 2.013406 5.306758 10.403150 24 6 0 2.264215 5.366797 9.030206 25 6 0 1.324722 5.928547 8.182369 26 6 0 0.058019 9.654069 2.719147 27 6 0 1.168254 9.311374 1.951945 28 6 0 1.265862 9.754702 0.644585 29 6 0 0.293965 10.539144 0.050134 30 6 0 -0.818772 10.888934 0.804414 31 6 0 -0.913279 10.444060 2.109437 32 1 0 4.001385 11.812087 6.152063 33 1 0 0.892587 12.581571 3.498827 34 1 0 0.947413 8.008159 5.317034 35 1 0 -2.208152 8.960404 4.132005 36 1 0 -2.740273 7.012002 8.932411 37 1 0 -1.024489 6.795803 10.475524 38 1 0 0.629858 5.780443 11.983608 39 1 0 3.192032 4.971302 8.633542 40 1 0 1.514424 5.970864 7.117121 41 1 0 1.950695 8.702586 2.383679 42 1 0 0.410669 10.865265 -0.976103 43 1 0 -1.614031 11.500572 0.395475 44 1 0 -0.926992 11.085912 4.822157 45 1 0 -0.255369 10.104995 6.135540 46 1 0 -0.463331 6.500795 3.615259 47 1 0 -2.237207 6.493047 3.627217 48 1 0 -1.365137 7.414038 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898977 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467655 3.896756 5.601856 2.835728 0.000000 6 N 5.938904 5.197433 6.234830 3.090074 1.352097 7 N 7.652146 5.369784 5.653374 4.471227 2.188382 8 N 2.551974 5.244738 7.429535 2.781644 4.360035 9 N 9.344391 12.670962 13.203873 9.034394 10.132071 10 C 7.221296 5.873631 6.212343 4.052935 2.082753 11 C 6.630921 4.062573 5.230098 3.784502 1.345253 12 C 4.112729 3.000597 5.820745 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701191 3.808737 5.598844 2.951131 5.053197 16 C 1.736481 4.212320 7.169137 2.944774 4.265460 17 C 1.719293 6.319322 9.539100 5.000846 5.934680 18 C 2.540949 6.332376 8.803700 4.101891 5.336257 19 C 8.190420 11.559216 12.303978 8.004875 9.138177 20 C 3.986013 7.618060 9.511220 4.779018 6.035014 21 C 4.702220 8.696655 10.859608 6.095002 7.019389 22 C 6.074580 9.922123 11.662228 6.981082 7.923155 23 C 6.760693 10.195622 11.255407 6.787129 7.968918 24 C 6.291609 9.297326 9.960376 5.634835 7.115062 25 C 4.977278 7.980024 9.017023 4.499807 6.099056 26 C 5.267769 2.371652 3.619395 2.356385 3.024311 27 C 6.426001 3.620209 2.345494 2.648570 3.661852 28 C 7.587515 4.072764 1.343772 4.031679 4.679127 29 C 7.827365 3.614604 2.347897 4.942246 5.156248 30 C 6.911638 2.344343 3.604156 4.792339 4.722831 31 C 5.598152 1.358265 4.058460 3.679462 3.693621 32 H 7.999948 6.947751 6.874804 4.781475 3.124604 33 H 6.828882 3.470864 4.994506 4.266585 2.134850 34 H 4.147479 4.777411 5.742316 0.975443 3.190607 35 H 2.841472 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230841 10.617406 6.063925 6.862348 37 H 4.426257 8.698360 11.378465 6.592622 7.268551 38 H 6.772888 10.779851 12.707270 8.000701 8.768727 39 H 7.115424 9.743049 9.808332 5.821814 7.442495 40 H 4.917058 7.367719 8.013024 3.652543 5.606069 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859228 4.504276 2.586739 5.984659 6.123934 43 H 7.343920 2.553640 4.504883 5.758808 5.451804 44 H 4.190490 2.293797 6.123857 3.357491 2.075345 45 H 3.522599 3.816733 6.768171 2.733659 2.039459 46 H 4.200997 4.644612 5.473589 2.608429 5.165200 47 H 3.440703 4.394343 6.573731 3.932241 5.958819 48 H 4.593719 3.480178 4.883792 3.354578 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412275 6.403507 0.000000 9 N 9.126044 11.192749 7.630127 0.000000 10 C 1.317273 1.358438 5.700450 9.874487 0.000000 11 C 2.201627 1.317294 5.650798 11.289919 2.085760 12 C 2.433804 3.601489 3.366875 10.030853 3.471661 13 C 3.305595 4.410697 2.974062 10.015591 4.294546 14 C 4.606059 5.896703 2.478266 10.049567 5.724235 15 C 5.736121 6.928353 3.180152 10.371211 6.777471 16 C 4.699854 6.424957 1.299644 8.886713 5.969724 17 C 6.021839 8.041736 2.302619 7.750646 7.334623 18 C 5.220221 7.349244 1.381459 6.858762 6.519137 19 C 8.196995 10.324653 6.490040 1.156965 9.031814 20 C 5.593678 7.829763 2.467054 5.385129 6.804547 21 C 6.492923 8.744593 3.729579 4.826003 7.658816 22 C 7.211410 9.455646 4.874437 3.504826 8.265092 23 C 7.140153 9.337843 5.087540 2.591577 8.097734 24 C 6.328399 8.482398 4.253385 3.507619 7.288550 25 C 5.503182 7.689384 2.874841 4.829183 6.601086 26 C 4.050943 4.386439 4.434770 11.359023 4.682193 27 C 4.430516 4.484114 5.200334 11.544812 4.808408 28 C 5.519358 5.071414 6.546353 12.862768 5.666715 29 C 6.209819 5.545571 7.213224 13.940842 6.346471 30 C 5.946012 5.462881 6.687084 13.797199 6.251080 31 C 4.933669 4.903656 5.360352 12.570276 5.468111 32 H 2.097515 2.150111 6.315014 9.560525 1.080776 33 H 3.230457 2.143937 6.154079 12.242270 3.145044 34 H 3.194357 4.962582 1.955000 8.166173 4.319762 35 H 5.088852 6.145444 3.317595 10.940946 6.150016 36 H 6.893205 8.935767 3.344482 7.700197 8.190609 37 H 6.857844 9.067984 4.065323 5.629714 8.050649 38 H 8.037362 10.262394 5.831534 3.484041 9.058634 39 H 6.591913 8.627340 4.893824 3.489340 7.429246 40 H 5.102160 7.179769 2.528538 5.643155 6.177435 41 H 4.216870 4.530030 4.953496 10.749826 4.598666 42 H 7.157489 6.272610 8.286140 14.944521 7.173646 43 H 6.738406 6.140210 7.440222 14.700189 7.020502 44 H 3.260411 3.963808 4.084834 10.963407 4.120343 45 H 2.509948 4.179081 2.754971 9.207410 3.738195 46 H 5.625043 6.938754 3.005933 9.654477 6.645534 47 H 6.629964 7.919564 3.470360 10.540754 7.734833 48 H 6.094973 6.952544 4.187805 11.337929 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481805 17 C 7.230676 4.806009 4.827232 3.916559 4.667313 18 C 6.670960 4.391136 4.280518 3.673818 4.351482 19 C 10.335356 8.959404 8.936859 8.923734 9.274883 20 C 7.370398 5.364965 5.292841 4.938517 5.488146 21 C 8.349545 6.398522 6.529762 6.144861 6.774795 22 C 9.219732 7.474807 7.595528 7.342147 7.890757 23 C 9.218249 7.666778 7.632424 7.541540 7.939986 24 C 8.339297 6.828878 6.607401 6.601066 6.881242 25 C 7.372573 5.635417 5.354647 5.241002 5.571242 26 C 3.312729 2.514789 1.525449 2.537097 3.000095 27 C 3.714726 3.580271 2.535294 3.621696 3.665545 28 C 4.381190 4.715811 3.805695 4.765108 4.657541 29 C 4.703030 5.072919 4.347160 5.118547 5.098354 30 C 4.386479 4.384755 3.844005 4.416999 4.641246 31 C 3.696644 3.103813 2.557418 3.121889 3.619738 32 H 3.128812 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582470 4.881407 5.917497 34 H 4.338348 2.647765 1.931232 2.503915 3.102235 35 H 4.929646 2.743647 2.164489 1.092104 2.154425 36 H 8.154728 5.766977 5.886570 4.952448 5.664182 37 H 8.592908 6.547747 6.816080 6.306855 7.048663 38 H 10.053795 8.333375 8.555011 8.272098 8.869210 39 H 8.586307 7.286659 6.950402 7.077773 7.223726 40 H 6.827598 5.151518 4.641258 4.617600 4.798657 41 H 3.987645 3.823204 2.730369 3.865651 3.818624 42 H 5.533643 6.119654 5.429922 6.168927 6.062168 43 H 5.039561 5.061269 4.689257 5.087833 5.352311 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054645 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767873 10.308132 6.777410 27 C 4.880027 7.248859 6.573118 10.557992 7.394238 28 C 6.129724 8.535386 7.921593 11.895701 8.771850 29 C 6.575767 8.987856 8.559759 12.934508 9.560390 30 C 5.868089 8.212975 7.964357 12.740870 9.099208 31 C 4.528526 6.854995 6.612108 11.494063 7.768917 32 H 6.749541 7.925244 7.022348 8.811664 7.094452 33 H 5.745174 7.656550 7.228629 11.258675 8.076331 34 H 2.469005 4.220076 3.205841 7.110678 3.805754 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821473 2.743578 2.723888 4.582664 2.157449 38 H 6.860641 5.068824 4.645556 2.670836 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779345 4.020166 2.684688 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805951 6.940203 42 H 7.639349 10.053364 9.635628 13.953600 10.630648 43 H 6.506937 8.764956 8.657316 13.625824 9.867033 44 H 3.398057 5.168787 5.020375 9.876404 6.134000 45 H 2.560500 3.945767 3.543683 8.122143 4.482040 46 H 2.769921 4.798401 4.201921 8.595195 5.103469 47 H 2.685974 4.466569 4.389347 9.435873 5.581484 48 H 3.436686 5.699913 5.408049 10.257107 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040912 9.082727 9.042485 7.942132 6.732818 27 C 8.717594 9.627882 9.390106 8.176955 7.091275 28 C 10.097767 11.009903 10.750471 9.516778 8.453467 29 C 10.848427 11.859597 11.726861 10.548780 9.404961 30 C 10.320825 11.430478 11.459391 10.376052 9.145175 31 C 8.966035 10.097984 10.185432 9.152711 7.891705 32 H 7.855155 8.292076 8.021415 7.269335 6.775154 33 H 9.084504 10.038651 10.092018 9.194047 8.147701 34 H 5.126725 6.014294 5.856833 4.743249 3.560519 35 H 6.797680 8.066561 8.396305 7.543769 6.170802 36 H 2.929191 4.245967 5.260075 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282456 9.078479 8.709047 7.443259 6.458478 42 H 11.925482 12.926093 12.765311 11.566979 10.444342 43 H 11.040954 12.202751 12.315648 11.279298 10.015959 44 H 7.088936 8.242576 8.555235 7.784585 6.554361 45 H 5.413265 6.510762 6.810501 6.097370 4.912119 46 H 6.457251 7.444833 7.323620 6.168233 4.937923 47 H 6.777351 7.933149 8.086301 7.122046 5.809940 48 H 7.837637 8.941633 8.944134 7.835764 6.553186 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484462 7.252509 7.258339 33 H 3.142399 3.628089 4.034504 4.052571 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308598 8.324098 9.605185 10.027072 9.207991 37 H 8.336839 9.153558 10.518942 11.155253 10.503638 38 H 10.057943 10.648550 12.032152 12.851687 12.376170 39 H 8.168868 8.220441 9.508653 10.633652 10.601894 40 H 5.918554 6.160997 7.501529 8.503000 8.335555 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024024 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319331 3.650758 4.733172 5.439842 5.223309 47 H 4.010575 4.727226 5.639679 5.964332 5.413317 48 H 2.673699 3.195872 3.932203 4.244270 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949130 4.921888 0.000000 35 H 2.822891 7.125382 4.809194 3.502663 0.000000 36 H 7.853019 8.730469 8.587294 5.259497 5.208005 37 H 9.127626 8.313533 9.264157 5.654045 6.806378 38 H 11.028593 9.041838 10.877311 7.036105 8.933875 39 H 9.453497 7.321825 9.464087 5.025937 8.083239 40 H 7.140036 6.421541 7.561758 2.777118 5.630793 41 H 3.363077 5.298589 4.172490 3.177007 4.518752 42 H 3.383904 8.037441 4.816943 6.932151 6.048097 43 H 2.131886 8.047872 4.133096 6.555889 4.557092 44 H 2.787654 5.156052 2.701678 3.637425 2.575940 45 H 4.093570 4.586326 3.795193 2.552129 3.022847 46 H 4.244913 7.387752 6.231204 2.675515 3.059592 47 H 4.434743 8.578290 6.847060 3.910607 2.518632 48 H 3.076740 7.890722 5.746372 3.774054 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317726 0.000000 38 H 4.710024 2.458076 0.000000 39 H 6.280606 4.949823 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829807 10.121372 7.384050 5.482528 42 H 11.088494 12.237645 13.923274 11.611204 9.522274 43 H 9.710559 11.139560 13.116392 11.558346 9.249077 44 H 6.064563 7.097542 9.047551 8.299486 6.114825 45 H 4.854260 5.511602 7.327024 6.669288 4.602902 46 H 5.806711 6.889496 8.470137 6.394074 4.056522 47 H 5.354202 6.961441 8.863247 7.540268 5.150421 48 H 6.693286 8.112035 9.929969 8.103297 5.716648 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491732 6.394769 6.057136 4.763914 4.402876 47 H 4.895608 6.878814 5.992313 4.923308 4.823437 48 H 3.557417 5.140407 4.555968 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987375464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000007 -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 3.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3143 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000000514 -0.000000519 2 9 0.000000103 0.000000032 -0.000000009 3 9 0.000000592 0.000000875 0.000000408 4 8 0.000000052 0.000000214 0.000000111 5 7 -0.000000253 -0.000000075 0.000000389 6 7 -0.000000358 0.000000154 0.000000490 7 7 -0.000000395 0.000000322 0.000000887 8 7 0.000000075 -0.000000264 -0.000000237 9 7 -0.000000375 -0.000000401 -0.000000002 10 6 -0.000000355 0.000000341 0.000000645 11 6 -0.000000051 0.000000459 0.000000574 12 6 -0.000000221 -0.000000018 0.000000196 13 6 0.000000209 0.000000070 -0.000000044 14 6 0.000000123 -0.000000111 -0.000000235 15 6 0.000000503 0.000000058 -0.000000387 16 6 -0.000000067 -0.000000163 -0.000000371 17 6 -0.000000265 -0.000000557 -0.000000416 18 6 -0.000000175 -0.000000362 -0.000000372 19 6 -0.000000462 -0.000000314 -0.000000176 20 6 -0.000000181 -0.000000415 -0.000000194 21 6 -0.000000359 -0.000000506 -0.000000300 22 6 -0.000000293 -0.000000587 -0.000000261 23 6 -0.000000309 -0.000000382 -0.000000115 24 6 -0.000000119 -0.000000270 0.000000012 25 6 -0.000000142 -0.000000242 -0.000000168 26 6 0.000000180 0.000000311 0.000000089 27 6 0.000000355 0.000000527 0.000000191 28 6 0.000000584 0.000000622 0.000000188 29 6 0.000000478 0.000000618 0.000000273 30 6 0.000000356 0.000000396 0.000000091 31 6 0.000000261 0.000000216 0.000000072 32 1 -0.000000482 0.000000314 0.000000858 33 1 -0.000000223 0.000000246 0.000000510 34 1 0.000000071 0.000000073 0.000000048 35 1 0.000000149 -0.000000124 -0.000000313 36 1 -0.000000275 -0.000000732 -0.000000568 37 1 -0.000000463 -0.000000656 -0.000000406 38 1 -0.000000537 -0.000000671 -0.000000297 39 1 -0.000000085 -0.000000087 -0.000000022 40 1 0.000000017 -0.000000081 -0.000000179 41 1 0.000000398 0.000000522 0.000000229 42 1 0.000000603 0.000000738 0.000000267 43 1 0.000000357 0.000000354 0.000000071 44 1 -0.000000202 -0.000000033 0.000000096 45 1 -0.000000244 -0.000000140 0.000000131 46 1 0.000000441 0.000000123 -0.000000341 47 1 0.000000441 -0.000000071 -0.000000564 48 1 0.000000526 0.000000191 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000360 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 0.000000079 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 14 102 DE= 1.36D-12 DEPred=-5.36D-11 R=-2.54D-02 Trust test=-2.54D-02 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 Eigenvalues --- 0.00184 0.00295 0.00333 0.00520 0.00764 Eigenvalues --- 0.01018 0.01056 0.01374 0.01456 0.01651 Eigenvalues --- 0.01828 0.01944 0.02016 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02222 0.02226 0.02232 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02277 Eigenvalues --- 0.02285 0.02302 0.02314 0.02341 0.02485 Eigenvalues --- 0.02520 0.02748 0.03092 0.03322 0.03675 Eigenvalues --- 0.04175 0.04767 0.04989 0.05120 0.05415 Eigenvalues --- 0.05582 0.05656 0.06014 0.06579 0.06672 Eigenvalues --- 0.07359 0.08301 0.08931 0.09451 0.12566 Eigenvalues --- 0.15228 0.15701 0.15873 0.15943 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16053 0.16764 0.17285 0.17712 Eigenvalues --- 0.18861 0.19481 0.21307 0.21853 0.22039 Eigenvalues --- 0.22616 0.23095 0.23296 0.23583 0.23773 Eigenvalues --- 0.23992 0.24649 0.24919 0.24993 0.25132 Eigenvalues --- 0.25201 0.25373 0.25845 0.26223 0.26428 Eigenvalues --- 0.27986 0.29072 0.29551 0.30362 0.31237 Eigenvalues --- 0.32673 0.33317 0.34230 0.34559 0.34605 Eigenvalues --- 0.34733 0.34955 0.34994 0.35166 0.35474 Eigenvalues --- 0.35533 0.35559 0.35582 0.35596 0.35659 Eigenvalues --- 0.35845 0.35962 0.36066 0.36178 0.37095 Eigenvalues --- 0.39357 0.39908 0.40522 0.42485 0.42857 Eigenvalues --- 0.43430 0.44402 0.45517 0.46103 0.46740 Eigenvalues --- 0.47173 0.47257 0.47424 0.47775 0.48196 Eigenvalues --- 0.48439 0.48847 0.50205 0.51963 0.52334 Eigenvalues --- 0.53086 0.53965 0.55571 0.59676 0.62977 Eigenvalues --- 0.65938 0.91838 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.67943843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58688 0.41312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.469221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973637 7.928295 6.666318 2 9 0 -2.012127 10.806861 2.820627 3 9 0 2.347933 9.408358 -0.072974 4 8 0 1.087460 8.426228 4.446921 5 7 0 1.127598 11.186082 5.097257 6 7 0 2.117628 10.906766 5.974746 7 7 0 2.737423 12.579383 4.591102 8 7 0 -0.487012 7.382609 6.488840 9 7 0 3.761065 4.252763 12.000350 10 6 0 3.055599 11.765449 5.631116 11 6 0 1.519798 12.182369 4.282826 12 6 0 -0.105041 10.428598 5.106128 13 6 0 -0.056472 9.192655 4.168623 14 6 0 -1.346576 8.331810 4.367056 15 6 0 -1.353523 7.107224 3.441432 16 6 0 -1.470721 7.876729 5.798015 17 6 0 -2.190351 7.236022 8.031306 18 6 0 -0.870742 7.018999 7.765151 19 6 0 2.981802 4.723995 11.286727 20 6 0 0.123782 6.437849 8.684452 21 6 0 -0.112234 6.381160 10.061848 22 6 0 0.818519 5.818590 10.917109 23 6 0 2.013408 5.306760 10.403149 24 6 0 2.264211 5.366785 9.030203 25 6 0 1.324717 5.928535 8.182366 26 6 0 0.058019 9.654069 2.719147 27 6 0 1.168254 9.311375 1.951944 28 6 0 1.265862 9.754704 0.644585 29 6 0 0.293965 10.539146 0.050134 30 6 0 -0.818773 10.888935 0.804414 31 6 0 -0.913280 10.444060 2.109436 32 1 0 4.001379 11.812085 6.152079 33 1 0 0.892593 12.581569 3.498828 34 1 0 0.947412 8.008160 5.317033 35 1 0 -2.208152 8.960402 4.132003 36 1 0 -2.740272 7.011995 8.932408 37 1 0 -1.024477 6.795827 10.475524 38 1 0 0.629871 5.780468 11.983610 39 1 0 3.192023 4.971281 8.633539 40 1 0 1.514414 5.970843 7.117117 41 1 0 1.950695 8.702588 2.383679 42 1 0 0.410669 10.865267 -0.976103 43 1 0 -1.614032 11.500572 0.395474 44 1 0 -0.926992 11.085913 4.822154 45 1 0 -0.255374 10.104995 6.135539 46 1 0 -0.463330 6.500795 3.615257 47 1 0 -2.237206 6.493046 3.627213 48 1 0 -1.365137 7.414039 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233166 4.794041 0.000000 5 N 5.467656 3.896758 5.601857 2.835726 0.000000 6 N 5.938901 5.197435 6.234836 3.090075 1.352097 7 N 7.652147 5.369789 5.653380 4.471226 2.188382 8 N 2.551974 5.244737 7.429534 2.781643 4.360032 9 N 9.344391 12.670962 13.203873 9.034393 10.132066 10 C 7.221294 5.873635 6.212351 4.052935 2.082753 11 C 6.630923 4.062578 5.230099 3.784500 1.345254 12 C 4.112731 3.000596 5.820745 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701191 3.808736 5.598844 2.951132 5.053197 16 C 1.736481 4.212320 7.169137 2.944774 4.265459 17 C 1.719293 6.319323 9.539100 5.000845 5.934678 18 C 2.540948 6.332376 8.803699 4.101890 5.336254 19 C 8.190419 11.559215 12.303978 8.004874 9.138172 20 C 3.986013 7.618060 9.511219 4.779016 6.035009 21 C 4.702221 8.696650 10.859603 6.094996 7.019375 22 C 6.074580 9.922118 11.662224 6.981077 7.923142 23 C 6.760692 10.195621 11.255406 6.787128 7.968913 24 C 6.291608 9.297329 9.960379 5.634838 7.115066 25 C 4.977277 7.980028 9.017027 4.499812 6.099062 26 C 5.267770 2.371651 3.619395 2.356385 3.024313 27 C 6.426001 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679129 29 C 7.827366 3.614604 2.347897 4.942246 5.156250 30 C 6.911639 2.344343 3.604156 4.792339 4.722834 31 C 5.598153 1.358265 4.058460 3.679462 3.693623 32 H 7.999945 6.947755 6.874814 4.781476 3.124604 33 H 6.828886 3.470870 4.994502 4.266581 2.134850 34 H 4.147478 4.777410 5.742316 0.975443 3.190605 35 H 2.841472 2.273224 6.216142 3.353443 4.124633 36 H 2.455449 7.230842 10.617406 6.063925 6.862347 37 H 4.426258 8.698351 11.378457 6.592612 7.268530 38 H 6.772888 10.779844 12.707263 8.000694 8.768709 39 H 7.115423 9.743055 9.808339 5.821822 7.442506 40 H 4.917056 7.367727 8.013032 3.652554 5.606085 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859228 4.504276 2.586739 5.984659 6.123937 43 H 7.343921 2.553640 4.504882 5.758808 5.451807 44 H 4.190495 2.293796 6.123856 3.357491 2.075345 45 H 3.522599 3.816732 6.768171 2.733659 2.039459 46 H 4.200997 4.644611 5.473588 2.608430 5.165200 47 H 3.440702 4.394343 6.573731 3.932241 5.958819 48 H 4.593718 3.480177 4.883792 3.354578 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412270 6.403503 0.000000 9 N 9.126036 11.192738 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874476 0.000000 11 C 2.201627 1.317294 5.650795 11.289912 2.085760 12 C 2.433803 3.601489 3.366874 10.030853 3.471661 13 C 3.305596 4.410698 2.974061 10.015591 4.294548 14 C 4.606059 5.896704 2.478266 10.049567 5.724236 15 C 5.736121 6.928355 3.180153 10.371212 6.777472 16 C 4.699852 6.424956 1.299644 8.886713 5.969721 17 C 6.021834 8.041733 2.302619 7.750645 7.334618 18 C 5.220214 7.349239 1.381459 6.858762 6.519130 19 C 8.196987 10.324642 6.490040 1.156965 9.031803 20 C 5.593670 7.829756 2.467054 5.385128 6.804538 21 C 6.492904 8.744574 3.729577 4.826003 7.658794 22 C 7.211392 9.455627 4.874436 3.504826 8.265070 23 C 7.140145 9.337833 5.087540 2.591576 8.097723 24 C 6.328403 8.482400 4.253387 3.507619 7.288552 25 C 5.503187 7.689388 2.874843 4.829183 6.601090 26 C 4.050946 4.386443 4.434769 11.359023 4.682198 27 C 4.430521 4.484118 5.200333 11.544812 4.808414 28 C 5.519364 5.071420 6.546352 12.862768 5.666723 29 C 6.209825 5.545579 7.213223 13.940841 6.346479 30 C 5.946016 5.462889 6.687084 13.797198 6.251087 31 C 4.933672 4.903662 5.360351 12.570276 5.468117 32 H 2.097515 2.150111 6.315008 9.560511 1.080776 33 H 3.230456 2.143937 6.154077 12.242263 3.145044 34 H 3.194356 4.962579 1.954998 8.166172 4.319760 35 H 5.088852 6.145446 3.317595 10.940946 6.150017 36 H 6.893199 8.935764 3.344482 7.700196 8.190603 37 H 6.857816 9.067956 4.065320 5.629714 8.050618 38 H 8.037337 10.262368 5.831533 3.484041 9.058606 39 H 6.591925 8.627350 4.893826 3.489340 7.429258 40 H 5.102178 7.179784 2.528542 5.643155 6.177452 41 H 4.216875 4.530033 4.953495 10.749825 4.598671 42 H 7.157495 6.272619 8.286139 14.944520 7.173655 43 H 6.738410 6.140218 7.440222 14.700189 7.020510 44 H 3.260410 3.963808 4.084836 10.963408 4.120343 45 H 2.509947 4.179081 2.754970 9.207411 3.738194 46 H 5.625043 6.938755 3.005934 9.654478 6.645534 47 H 6.629964 7.919565 3.470362 10.540756 7.734833 48 H 6.094974 6.952547 4.187805 11.337930 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481805 17 C 7.230675 4.806010 4.827232 3.916559 4.667313 18 C 6.670957 4.391135 4.280517 3.673818 4.351483 19 C 10.335349 8.959403 8.936858 8.923734 9.274884 20 C 7.370393 5.364964 5.292840 4.938517 5.488147 21 C 8.349530 6.398513 6.529756 6.144859 6.774797 22 C 9.219718 7.474800 7.595524 7.342146 7.890759 23 C 9.218243 7.666777 7.632423 7.541540 7.939987 24 C 8.339300 6.828885 6.607405 6.601068 6.881242 25 C 7.372578 5.635425 5.354651 5.241004 5.571241 26 C 3.312732 2.514789 1.525449 2.537097 3.000094 27 C 3.714727 3.580271 2.535294 3.621696 3.665544 28 C 4.381192 4.715812 3.805695 4.765108 4.657540 29 C 4.703034 5.072918 4.347160 5.118547 5.098353 30 C 4.386484 4.384754 3.844005 4.416999 4.641245 31 C 3.696649 3.103813 2.557418 3.121889 3.619737 32 H 3.128812 4.457660 5.221270 6.625651 7.626159 33 H 1.080463 2.866002 3.582470 4.881409 5.917498 34 H 4.338345 2.647765 1.931232 2.503915 3.102236 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154728 5.766978 5.886570 4.952448 5.664182 37 H 8.592886 6.547732 6.816070 6.306851 7.048666 38 H 10.053775 8.333364 8.555004 8.272096 8.869212 39 H 8.586316 7.286670 6.950409 7.077776 7.223726 40 H 6.827613 5.151533 4.641268 4.617604 4.798655 41 H 3.987645 3.823204 2.730369 3.865651 3.818624 42 H 5.533648 6.119654 5.429922 6.168927 6.062167 43 H 5.039567 5.061269 4.689257 5.087833 5.352311 44 H 2.734936 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054645 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158733 3.753405 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767872 10.308131 6.777409 27 C 4.880026 7.248859 6.573117 10.557991 7.394237 28 C 6.129724 8.535386 7.921592 11.895700 8.771850 29 C 6.575767 8.987856 8.559758 12.934507 9.560390 30 C 5.868090 8.212976 7.964356 12.740869 9.099208 31 C 4.528526 6.854996 6.612107 11.494063 7.768916 32 H 6.749538 7.925237 7.022339 8.811650 7.094441 33 H 5.745175 7.656551 7.228627 11.258670 8.076328 34 H 2.469005 4.220075 3.205839 7.110677 3.805753 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821470 2.743581 2.723887 4.582664 2.157449 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870408 4.631771 2.672967 3.401105 40 H 3.779347 4.020163 2.684688 4.592767 2.146740 41 H 4.903654 7.155053 6.305174 9.805950 6.940202 42 H 7.639349 10.053364 9.635627 13.953600 10.630647 43 H 6.506937 8.764956 8.657316 13.625824 9.867032 44 H 3.398059 5.168790 5.020377 9.876405 6.134001 45 H 2.560500 3.945767 3.543682 8.122143 4.482040 46 H 2.769921 4.798401 4.201921 8.595197 5.103470 47 H 2.685975 4.466569 4.389348 9.435875 5.581485 48 H 3.436686 5.699913 5.408049 10.257108 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040907 9.082722 9.042485 7.942136 6.732822 27 C 8.717589 9.627878 9.390106 8.176959 7.091279 28 C 10.097762 11.009898 10.750470 9.516781 8.453471 29 C 10.848422 11.859593 11.726860 10.548783 9.404965 30 C 10.320820 11.430473 11.459391 10.376056 9.145178 31 C 8.966030 10.097980 10.185432 9.152714 7.891709 32 H 7.855129 8.292050 8.021401 7.269336 6.775156 33 H 9.084492 10.038639 10.092012 9.194050 8.147706 34 H 5.126719 6.014289 5.856832 4.743253 3.560523 35 H 6.797678 8.066559 8.396305 7.543771 6.170804 36 H 2.929193 4.245968 5.260073 5.268883 4.273241 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282451 9.078474 8.709046 7.443263 6.458482 42 H 11.925477 12.926089 12.765310 11.566982 10.444345 43 H 11.040950 12.202746 12.315648 11.279302 10.015963 44 H 7.088930 8.242571 8.555236 7.784592 6.554370 45 H 5.413256 6.510755 6.810501 6.097378 4.912128 46 H 6.457254 7.444836 7.323621 6.168233 4.937922 47 H 6.777356 7.933153 8.086303 7.122044 5.809938 48 H 7.837639 8.941635 8.944135 7.835765 6.553186 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656160 5.649892 6.484471 7.252519 7.258347 33 H 3.142399 3.628086 4.034502 4.052572 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308598 8.324098 9.605185 10.027072 9.207992 37 H 8.336830 9.153549 10.518934 11.155244 10.503629 38 H 10.057936 10.648543 12.032145 12.851680 12.376164 39 H 8.168875 8.220448 9.508660 10.633658 10.601901 40 H 5.918563 6.161006 7.501537 8.503007 8.335563 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319330 3.650758 4.733172 5.439841 5.223308 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673698 3.195871 3.932202 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436718 4.949128 4.921885 0.000000 35 H 2.822891 7.125383 4.809197 3.502663 0.000000 36 H 7.853020 8.730461 8.587296 5.259496 5.208006 37 H 9.127617 8.313498 9.264138 5.654036 6.806374 38 H 11.028586 9.041804 10.877294 7.036099 8.933873 39 H 9.453504 7.321837 9.464096 5.025944 8.083242 40 H 7.140045 6.421558 7.561771 2.777130 5.630797 41 H 3.363077 5.298596 4.172485 3.177007 4.518752 42 H 3.383904 8.037452 4.816944 6.932151 6.048097 43 H 2.131886 8.047880 4.133101 6.555889 4.557093 44 H 2.787652 5.156052 2.701679 3.637425 2.575942 45 H 4.093569 4.586325 3.795193 2.552130 3.022844 46 H 4.244913 7.387753 6.231203 2.675516 3.059592 47 H 4.434742 8.578291 6.847061 3.910608 2.518632 48 H 3.076739 7.890725 5.746372 3.774055 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317733 0.000000 38 H 4.710027 2.458077 0.000000 39 H 6.280602 4.949823 4.294459 0.000000 40 H 4.741480 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829799 10.121366 7.384057 5.482537 42 H 11.088495 12.237636 13.923267 11.611210 9.522282 43 H 9.710560 11.139551 13.116386 11.558352 9.249084 44 H 6.064567 7.097530 9.047542 8.299498 6.114840 45 H 4.854260 5.511586 7.327013 6.669300 4.602919 46 H 5.806711 6.889499 8.470141 6.394073 4.056519 47 H 5.354202 6.961447 8.863253 7.540264 5.150415 48 H 6.693286 8.112036 9.929971 8.103297 5.716647 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491732 6.394769 6.057135 4.763915 4.402877 47 H 4.895607 6.878814 5.992312 4.923309 4.823436 48 H 3.557416 5.140406 4.555966 4.423723 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987084087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000011 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000058 -0.000000483 -0.000000510 2 9 0.000000135 0.000000031 -0.000000050 3 9 0.000000643 0.000000850 0.000000355 4 8 0.000000091 0.000000179 0.000000070 5 7 -0.000000184 0.000000216 0.000000374 6 7 -0.000000296 0.000000090 0.000000550 7 7 -0.000000403 0.000000393 0.000000746 8 7 -0.000000061 -0.000000244 -0.000000167 9 7 -0.000000438 -0.000000358 -0.000000065 10 6 -0.000000441 0.000000174 0.000000729 11 6 -0.000000222 0.000000287 0.000000571 12 6 -0.000000189 -0.000000091 0.000000181 13 6 0.000000162 0.000000191 -0.000000046 14 6 0.000000186 -0.000000134 -0.000000221 15 6 0.000000477 0.000000088 -0.000000364 16 6 0.000000035 -0.000000220 -0.000000351 17 6 -0.000000168 -0.000000564 -0.000000487 18 6 -0.000000097 -0.000000423 -0.000000302 19 6 -0.000000227 -0.000000446 0.000000041 20 6 -0.000000177 -0.000000394 -0.000000268 21 6 -0.000000389 -0.000000592 -0.000000437 22 6 -0.000000457 -0.000000609 -0.000000260 23 6 -0.000000361 -0.000000348 -0.000000187 24 6 -0.000000130 -0.000000129 -0.000000144 25 6 -0.000000161 -0.000000134 -0.000000114 26 6 0.000000218 0.000000303 0.000000101 27 6 0.000000394 0.000000493 0.000000177 28 6 0.000000494 0.000000617 0.000000318 29 6 0.000000509 0.000000636 0.000000200 30 6 0.000000365 0.000000403 0.000000107 31 6 0.000000220 0.000000228 0.000000127 32 1 -0.000000442 0.000000324 0.000000850 33 1 -0.000000181 0.000000271 0.000000544 34 1 0.000000068 0.000000082 0.000000048 35 1 0.000000124 -0.000000104 -0.000000313 36 1 -0.000000292 -0.000000735 -0.000000567 37 1 -0.000000516 -0.000000755 -0.000000378 38 1 -0.000000578 -0.000000764 -0.000000261 39 1 -0.000000013 -0.000000011 -0.000000004 40 1 0.000000071 -0.000000012 -0.000000128 41 1 0.000000379 0.000000533 0.000000217 42 1 0.000000594 0.000000740 0.000000271 43 1 0.000000346 0.000000365 0.000000072 44 1 -0.000000196 -0.000000044 0.000000092 45 1 -0.000000241 -0.000000111 0.000000137 46 1 0.000000441 0.000000130 -0.000000345 47 1 0.000000437 -0.000000087 -0.000000567 48 1 0.000000530 0.000000170 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000362 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 0.000000067 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 14 103 DE= 5.00D-12 DEPred=-1.47D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 Eigenvalues --- 0.00142 0.00252 0.00315 0.00349 0.00790 Eigenvalues --- 0.01008 0.01093 0.01428 0.01576 0.01676 Eigenvalues --- 0.01828 0.01943 0.02022 0.02124 0.02139 Eigenvalues --- 0.02177 0.02190 0.02221 0.02228 0.02231 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02275 Eigenvalues --- 0.02292 0.02300 0.02315 0.02339 0.02499 Eigenvalues --- 0.02546 0.02750 0.03091 0.03326 0.03675 Eigenvalues --- 0.04341 0.04771 0.05044 0.05145 0.05460 Eigenvalues --- 0.05583 0.05672 0.06007 0.06610 0.06906 Eigenvalues --- 0.07354 0.08269 0.08972 0.09562 0.12738 Eigenvalues --- 0.15599 0.15721 0.15857 0.15986 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16023 0.16057 0.16752 0.17358 0.17644 Eigenvalues --- 0.19262 0.19570 0.21266 0.22032 0.22307 Eigenvalues --- 0.22720 0.23089 0.23371 0.23614 0.23792 Eigenvalues --- 0.24099 0.24648 0.24952 0.24991 0.25118 Eigenvalues --- 0.25356 0.25443 0.25854 0.26551 0.26996 Eigenvalues --- 0.28188 0.29135 0.29539 0.30477 0.31178 Eigenvalues --- 0.32879 0.34115 0.34273 0.34594 0.34727 Eigenvalues --- 0.34765 0.34964 0.35085 0.35213 0.35478 Eigenvalues --- 0.35533 0.35550 0.35570 0.35593 0.35656 Eigenvalues --- 0.35858 0.35994 0.36088 0.36335 0.37320 Eigenvalues --- 0.39683 0.40013 0.40666 0.42554 0.42853 Eigenvalues --- 0.43446 0.44533 0.46101 0.46368 0.46740 Eigenvalues --- 0.47172 0.47267 0.47451 0.47925 0.48254 Eigenvalues --- 0.48516 0.48879 0.50360 0.51931 0.52465 Eigenvalues --- 0.53096 0.53975 0.55629 0.59711 0.63011 Eigenvalues --- 0.66747 0.93991 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.14900334D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53947 0.46053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.761242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928311 6.666324 2 9 0 -2.012126 10.806858 2.820626 3 9 0 2.347936 9.408359 -0.072973 4 8 0 1.087463 8.426229 4.446923 5 7 0 1.127596 11.186088 5.097252 6 7 0 2.117633 10.906774 5.974734 7 7 0 2.737411 12.579398 4.591091 8 7 0 -0.487011 7.382607 6.488842 9 7 0 3.761057 4.252743 12.000348 10 6 0 3.055598 11.765462 5.631100 11 6 0 1.519786 12.182380 4.282821 12 6 0 -0.105040 10.428599 5.106128 13 6 0 -0.056469 9.192655 4.168624 14 6 0 -1.346573 8.331809 4.367058 15 6 0 -1.353517 7.107221 3.441437 16 6 0 -1.470718 7.876732 5.798018 17 6 0 -2.190348 7.236037 8.031312 18 6 0 -0.870741 7.019003 7.765154 19 6 0 2.981796 4.723979 11.286726 20 6 0 0.123781 6.437848 8.684455 21 6 0 -0.112236 6.381153 10.061850 22 6 0 0.818515 5.818578 10.917109 23 6 0 2.013403 5.306750 10.403149 24 6 0 2.264208 5.366780 9.030204 25 6 0 1.324717 5.928535 8.182367 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168257 9.311375 1.951946 28 6 0 1.265864 9.754703 0.644585 29 6 0 0.293966 10.539143 0.050134 30 6 0 -0.818772 10.888931 0.804413 31 6 0 -0.913278 10.444057 2.109436 32 1 0 4.001380 11.812102 6.152058 33 1 0 0.892574 12.581579 3.498829 34 1 0 0.947415 8.008160 5.317034 35 1 0 -2.208150 8.960400 4.132002 36 1 0 -2.740268 7.012017 8.932416 37 1 0 -1.024479 6.795820 10.475527 38 1 0 0.629865 5.780452 11.983610 39 1 0 3.192020 4.971276 8.633539 40 1 0 1.514415 5.970846 7.117119 41 1 0 1.950699 8.702590 2.383680 42 1 0 0.410670 10.865263 -0.976103 43 1 0 -1.614032 11.500567 0.395473 44 1 0 -0.926995 11.085910 4.822156 45 1 0 -0.255369 10.104996 6.135540 46 1 0 -0.463324 6.500793 3.615264 47 1 0 -2.237200 6.493042 3.627218 48 1 0 -1.365129 7.414033 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233166 4.794041 0.000000 5 N 5.467647 3.896754 5.601854 2.835729 0.000000 6 N 5.938898 5.197431 6.234825 3.090074 1.352097 7 N 7.652137 5.369781 5.653377 4.471233 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360040 9 N 9.344391 12.670966 13.203877 9.034396 10.132084 10 C 7.221289 5.873629 6.212340 4.052938 2.082753 11 C 6.630912 4.062571 5.230102 3.784508 1.345254 12 C 4.112721 3.000597 5.820745 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875562 2.437176 3.847285 15 C 3.701197 3.808738 5.598845 2.951130 5.053197 16 C 1.736481 4.212318 7.169137 2.944774 4.265460 17 C 1.719293 6.319318 9.539101 5.000845 5.934675 18 C 2.540948 6.332375 8.803701 4.101891 5.336258 19 C 8.190419 11.559218 12.303981 8.004877 9.138189 20 C 3.986013 7.618060 9.511222 4.779019 6.035019 21 C 4.702220 8.696653 10.859607 6.095000 7.019389 22 C 6.074580 9.922122 11.662228 6.981081 7.923158 23 C 6.760692 10.195624 11.255409 6.787131 7.968929 24 C 6.291608 9.297330 9.960381 5.634840 7.115079 25 C 4.977277 7.980027 9.017028 4.499813 6.099071 26 C 5.267766 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648570 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827363 3.614604 2.347897 4.942246 5.156246 30 C 6.911635 2.344343 3.604156 4.792339 4.722829 31 C 5.598148 1.358265 4.058460 3.679462 3.693619 32 H 7.999943 6.947749 6.874799 4.781478 3.124604 33 H 6.828871 3.470861 4.994514 4.266591 2.134850 34 H 4.147477 4.777410 5.742316 0.975443 3.190611 35 H 2.841471 2.273223 6.216140 3.353443 4.124632 36 H 2.455448 7.230836 10.617406 6.063924 6.862341 37 H 4.426257 8.698355 11.378462 6.592617 7.268544 38 H 6.772888 10.779849 12.707268 8.000699 8.768727 39 H 7.115423 9.743055 9.808340 5.821822 7.442517 40 H 4.917056 7.367724 8.013032 3.652553 5.606090 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859226 4.504276 2.586739 5.984659 6.123932 43 H 7.343916 2.553640 4.504882 5.758809 5.451802 44 H 4.190479 2.293797 6.123858 3.357491 2.075344 45 H 3.522591 3.816735 6.768170 2.733657 2.039459 46 H 4.201002 4.644613 5.473593 2.608429 5.165201 47 H 3.440712 4.394343 6.573732 3.932240 5.958819 48 H 4.593724 3.480180 4.883792 3.354575 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403514 0.000000 9 N 9.126061 11.192771 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874510 0.000000 11 C 2.201627 1.317294 5.650803 11.289936 2.085760 12 C 2.433804 3.601489 3.366878 10.030861 3.471661 13 C 3.305594 4.410700 2.974063 10.015595 4.294547 14 C 4.606060 5.896705 2.478265 10.049566 5.724237 15 C 5.736120 6.928356 3.180149 10.371204 6.777472 16 C 4.699856 6.424958 1.299644 8.886713 5.969725 17 C 6.021837 8.041731 2.302619 7.750646 7.334620 18 C 5.220224 7.349247 1.381459 6.858762 6.519141 19 C 8.197011 10.324672 6.490040 1.156965 9.031835 20 C 5.593686 7.829772 2.467054 5.385128 6.804557 21 C 6.492925 8.744594 3.729578 4.826003 7.658818 22 C 7.211415 9.455652 4.874437 3.504826 8.265099 23 C 7.140167 9.337859 5.087540 2.591577 8.097752 24 C 6.328421 8.482423 4.253386 3.507619 7.288576 25 C 5.503201 7.689405 2.874842 4.829183 6.601109 26 C 4.050940 4.386440 4.434771 11.359026 4.682192 27 C 4.430512 4.484117 5.200336 11.544815 4.808407 28 C 5.519353 5.071416 6.546354 12.862771 5.666712 29 C 6.209815 5.545571 7.213224 13.940845 6.346468 30 C 5.946008 5.462879 6.687085 13.797202 6.251077 31 C 4.933666 4.903655 5.360352 12.570280 5.468109 32 H 2.097514 2.150111 6.315022 9.560552 1.080776 33 H 3.230457 2.143937 6.154084 12.242285 3.145044 34 H 3.194361 4.962590 1.955001 8.166176 4.319768 35 H 5.088853 6.145444 3.317595 10.940947 6.150017 36 H 6.893201 8.935760 3.344482 7.700197 8.190604 37 H 6.857838 9.067975 4.065323 5.629714 8.050642 38 H 8.037364 10.262395 5.831534 3.484041 9.058637 39 H 6.591941 8.627373 4.893824 3.489340 7.429281 40 H 5.102186 7.179798 2.528539 5.643155 6.177465 41 H 4.216866 4.530035 4.953497 10.749829 4.598666 42 H 7.157484 6.272610 8.286141 14.944524 7.173642 43 H 6.738403 6.140207 7.440223 14.700192 7.020499 44 H 3.260411 3.963807 4.084835 10.963414 4.120343 45 H 2.509948 4.179080 2.754974 9.207416 3.738195 46 H 5.625042 6.938759 3.005928 9.654468 6.645536 47 H 6.629964 7.919566 3.470357 10.540747 7.734834 48 H 6.094970 6.952546 4.187802 11.337922 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527188 1.506703 2.481805 17 C 7.230670 4.806003 4.827230 3.916559 4.667316 18 C 6.670961 4.391135 4.280518 3.673818 4.351481 19 C 10.335371 8.959410 8.936862 8.923734 9.274877 20 C 7.370404 5.364967 5.292842 4.938517 5.488143 21 C 8.349545 6.398519 6.529760 6.144860 6.774793 22 C 9.219736 7.474807 7.595528 7.342146 7.890754 23 C 9.218262 7.666784 7.632427 7.541540 7.939980 24 C 8.339317 6.828888 6.607407 6.601066 6.881235 25 C 7.372591 5.635426 5.354652 5.241002 5.571235 26 C 3.312731 2.514789 1.525449 2.537097 3.000096 27 C 3.714730 3.580271 2.535294 3.621697 3.665546 28 C 4.381193 4.715811 3.805695 4.765108 4.657542 29 C 4.703031 5.072919 4.347160 5.118547 5.098355 30 C 4.386478 4.384755 3.844005 4.416999 4.641247 31 C 3.696644 3.103813 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221269 6.625652 7.626158 33 H 1.080463 2.866002 3.582473 4.881408 5.917500 34 H 4.338354 2.647766 1.931232 2.503913 3.102232 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154719 5.766970 5.886567 4.952448 5.664186 37 H 8.592899 6.547740 6.816075 6.306854 7.048663 38 H 10.053794 8.333373 8.555009 8.272097 8.869207 39 H 8.586334 7.286673 6.950409 7.077773 7.223718 40 H 6.827622 5.151532 4.641266 4.617600 4.798648 41 H 3.987651 3.823204 2.730369 3.865652 3.818625 42 H 5.533644 6.119654 5.429922 6.168927 6.062169 43 H 5.039560 5.061269 4.689257 5.087833 5.352312 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054650 4.216480 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254689 5.767873 10.308135 6.777410 27 C 4.880027 7.248859 6.573118 10.557995 7.394239 28 C 6.129724 8.535386 7.921593 11.895703 8.771852 29 C 6.575767 8.987855 8.559759 12.934510 9.560391 30 C 5.868089 8.212973 7.964356 12.740873 9.099209 31 C 4.528525 6.854992 6.612107 11.494066 7.768918 32 H 6.749544 7.925242 7.022353 8.811689 7.094463 33 H 5.745172 7.656542 7.228628 11.258689 8.076335 34 H 2.469005 4.220075 3.205841 7.110680 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821472 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670835 3.401869 39 H 6.182473 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020165 2.684688 4.592767 2.146740 41 H 4.903655 7.155054 6.305176 9.805954 6.940205 42 H 7.639349 10.053363 9.635628 13.953603 10.630649 43 H 6.506936 8.764953 8.657315 13.625827 9.867033 44 H 3.398053 5.168778 5.020372 9.876410 6.134001 45 H 2.560500 3.945761 3.543682 8.122149 4.482042 46 H 2.769921 4.798403 4.201918 8.595187 5.103464 47 H 2.685975 4.466574 4.389347 9.435866 5.581481 48 H 3.436686 5.699915 5.408048 10.257100 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040911 9.082726 9.042488 7.942137 6.732822 27 C 8.717592 9.627882 9.390109 8.176960 7.091280 28 C 10.097766 11.009902 10.750473 9.516783 8.453472 29 C 10.848426 11.859597 11.726863 10.548784 9.404966 30 C 10.320823 11.430477 11.459394 10.376057 9.145178 31 C 8.966033 10.097984 10.185434 9.152715 7.891709 32 H 7.855158 8.292085 8.021436 7.269364 6.775179 33 H 9.084502 10.038653 10.092029 9.194064 8.147716 34 H 5.126723 6.014293 5.856835 4.743254 3.560524 35 H 6.797681 8.066562 8.396306 7.543770 6.170803 36 H 2.929191 4.245967 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282455 9.078479 8.709049 7.443265 6.458483 42 H 11.925481 12.926093 12.765313 11.566983 10.444346 43 H 11.040953 12.202750 12.315650 11.279303 10.015963 44 H 7.088932 8.242575 8.555239 7.784593 6.554368 45 H 5.413262 6.510761 6.810505 6.097380 4.912128 46 H 6.457248 7.444828 7.323612 6.168224 4.937914 47 H 6.777351 7.933147 8.086295 7.122037 5.809932 48 H 7.837635 8.941630 8.944129 7.835757 6.553180 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484458 7.252504 7.258335 33 H 3.142403 3.628096 4.034511 4.052576 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308596 8.324097 9.605184 10.027070 9.207988 37 H 8.336835 9.153554 10.518939 11.155249 10.503633 38 H 10.057941 10.648548 12.032150 12.851685 12.376169 39 H 8.168875 8.220448 9.508661 10.633659 10.601901 40 H 5.918561 6.161005 7.501536 8.503006 8.335561 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972048 4.902330 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125554 5.417831 46 H 3.319333 3.650762 4.733176 5.439845 5.223311 47 H 4.010576 4.727227 5.639679 5.964332 5.413317 48 H 2.673699 3.195871 3.932203 4.244271 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949136 4.921894 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853016 8.730466 8.587284 5.259496 5.208006 37 H 9.127622 8.313527 9.264147 5.654041 6.806378 38 H 11.028591 9.041842 10.877309 7.036103 8.933876 39 H 9.453504 7.321865 9.464112 5.025945 8.083240 40 H 7.140042 6.421574 7.561779 2.777128 5.630794 41 H 3.363077 5.298587 4.172498 3.177007 4.518752 42 H 3.383904 8.037436 4.816948 6.932151 6.048096 43 H 2.131886 8.047868 4.133096 6.555889 4.557091 44 H 2.787655 5.156052 2.701676 3.637425 2.575940 45 H 4.093571 4.586327 3.795192 2.552129 3.022849 46 H 4.244916 7.387754 6.231210 2.675511 3.059592 47 H 4.434743 8.578292 6.847061 3.910605 2.518631 48 H 3.076741 7.890721 5.746375 3.774050 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317728 0.000000 38 H 4.710024 2.458076 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741484 4.290159 4.949890 2.472454 0.000000 41 H 8.230987 8.829804 10.121370 7.384058 5.482537 42 H 11.088493 12.237641 13.923272 11.611211 9.522280 43 H 9.710556 11.139556 13.116391 11.558352 9.249082 44 H 6.064553 7.097533 9.047547 8.299498 6.114836 45 H 4.854252 5.511594 7.327021 6.669300 4.602915 46 H 5.806714 6.889495 8.470133 6.394063 4.056511 47 H 5.354208 6.961444 8.863247 7.540256 5.150409 48 H 6.693289 8.112035 9.929966 8.103288 5.716639 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954649 4.498832 0.000000 45 H 4.572737 7.183111 6.061514 1.771511 0.000000 46 H 3.491735 6.394773 6.057138 4.763914 4.402876 47 H 4.895608 6.878815 5.992313 4.923307 4.823437 48 H 3.557415 5.140408 4.555969 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985689943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000015 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 3.33D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2752 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000579 -0.000000549 2 9 0.000000135 0.000000051 -0.000000031 3 9 0.000000625 0.000000836 0.000000370 4 8 0.000000124 0.000000164 0.000000104 5 7 -0.000000217 0.000000206 0.000000278 6 7 -0.000000326 0.000000172 0.000000707 7 7 -0.000000451 0.000000257 0.000000632 8 7 0.000000053 -0.000000072 -0.000000161 9 7 -0.000000427 -0.000000305 -0.000000057 10 6 -0.000000377 0.000000253 0.000000765 11 6 -0.000000131 0.000000371 0.000000533 12 6 -0.000000248 -0.000000054 0.000000184 13 6 0.000000113 0.000000088 -0.000000001 14 6 0.000000169 -0.000000004 -0.000000242 15 6 0.000000445 0.000000034 -0.000000393 16 6 0.000000013 -0.000000223 -0.000000329 17 6 -0.000000198 -0.000000660 -0.000000507 18 6 -0.000000141 -0.000000395 -0.000000301 19 6 -0.000000146 -0.000000543 0.000000107 20 6 -0.000000205 -0.000000411 -0.000000250 21 6 -0.000000403 -0.000000554 -0.000000380 22 6 -0.000000563 -0.000000496 -0.000000178 23 6 -0.000000368 -0.000000321 -0.000000200 24 6 -0.000000088 -0.000000186 -0.000000264 25 6 -0.000000180 -0.000000177 -0.000000165 26 6 0.000000221 0.000000295 0.000000088 27 6 0.000000351 0.000000489 0.000000207 28 6 0.000000527 0.000000642 0.000000240 29 6 0.000000494 0.000000610 0.000000237 30 6 0.000000357 0.000000421 0.000000127 31 6 0.000000230 0.000000238 0.000000069 32 1 -0.000000440 0.000000315 0.000000880 33 1 -0.000000141 0.000000227 0.000000572 34 1 0.000000095 0.000000091 0.000000026 35 1 0.000000130 -0.000000123 -0.000000289 36 1 -0.000000295 -0.000000760 -0.000000594 37 1 -0.000000463 -0.000000729 -0.000000383 38 1 -0.000000547 -0.000000715 -0.000000241 39 1 0.000000002 -0.000000056 -0.000000014 40 1 0.000000060 -0.000000067 -0.000000132 41 1 0.000000383 0.000000509 0.000000224 42 1 0.000000601 0.000000744 0.000000271 43 1 0.000000362 0.000000375 0.000000083 44 1 -0.000000180 -0.000000045 0.000000111 45 1 -0.000000262 -0.000000146 0.000000094 46 1 0.000000456 0.000000124 -0.000000340 47 1 0.000000448 -0.000000074 -0.000000566 48 1 0.000000521 0.000000180 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000363 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 0.000000065 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 14 104 DE= 1.82D-11 DEPred=-3.76D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 Eigenvalues --- 0.00237 0.00291 0.00328 0.00357 0.00780 Eigenvalues --- 0.01009 0.01099 0.01427 0.01521 0.01658 Eigenvalues --- 0.01828 0.01943 0.02021 0.02124 0.02140 Eigenvalues --- 0.02178 0.02191 0.02223 0.02227 0.02231 Eigenvalues --- 0.02238 0.02246 0.02252 0.02264 0.02275 Eigenvalues --- 0.02292 0.02300 0.02316 0.02338 0.02495 Eigenvalues --- 0.02534 0.02764 0.03090 0.03327 0.03676 Eigenvalues --- 0.04306 0.04750 0.05005 0.05130 0.05450 Eigenvalues --- 0.05582 0.05665 0.06003 0.06580 0.06803 Eigenvalues --- 0.07336 0.08291 0.09018 0.09519 0.12679 Eigenvalues --- 0.15512 0.15711 0.15854 0.15959 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16051 0.16713 0.17327 0.17655 Eigenvalues --- 0.19071 0.19548 0.21278 0.22028 0.22211 Eigenvalues --- 0.22704 0.23091 0.23298 0.23605 0.23749 Eigenvalues --- 0.24055 0.24646 0.24936 0.24995 0.25114 Eigenvalues --- 0.25318 0.25392 0.25850 0.26417 0.26754 Eigenvalues --- 0.27926 0.29087 0.29542 0.30405 0.31179 Eigenvalues --- 0.32837 0.33851 0.34234 0.34588 0.34637 Eigenvalues --- 0.34731 0.34955 0.35034 0.35174 0.35477 Eigenvalues --- 0.35533 0.35563 0.35571 0.35592 0.35657 Eigenvalues --- 0.35847 0.35978 0.36084 0.36259 0.37223 Eigenvalues --- 0.39531 0.39946 0.40513 0.42503 0.42854 Eigenvalues --- 0.43431 0.44500 0.45862 0.46104 0.46737 Eigenvalues --- 0.47176 0.47259 0.47423 0.47820 0.48203 Eigenvalues --- 0.48446 0.48826 0.50230 0.51968 0.52441 Eigenvalues --- 0.53080 0.53974 0.55604 0.59712 0.63021 Eigenvalues --- 0.66241 0.93183 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.36157918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37244826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.752202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973660 7.928237 6.666298 2 9 0 -2.012122 10.806885 2.820637 3 9 0 2.347912 9.408344 -0.072984 4 8 0 1.087448 8.426216 4.446913 5 7 0 1.127616 11.186059 5.097269 6 7 0 2.117630 10.906731 5.974773 7 7 0 2.737479 12.579314 4.591112 8 7 0 -0.487018 7.382622 6.488840 9 7 0 3.761097 4.252847 12.000362 10 6 0 3.055625 11.765389 5.631141 11 6 0 1.519848 12.182324 4.282828 12 6 0 -0.105035 10.428595 5.106130 13 6 0 -0.056480 9.192654 4.168622 14 6 0 -1.346590 8.331819 4.367056 15 6 0 -1.353555 7.107241 3.441421 16 6 0 -1.470732 7.876723 5.798011 17 6 0 -2.190370 7.235968 8.031285 18 6 0 -0.870752 7.018985 7.765143 19 6 0 2.981826 4.724061 11.286736 20 6 0 0.123780 6.437853 8.684448 21 6 0 -0.112255 6.381130 10.061839 22 6 0 0.818506 5.818580 10.917104 23 6 0 2.013422 5.306805 10.403153 24 6 0 2.264244 5.366864 9.030212 25 6 0 1.324742 5.928593 8.182370 26 6 0 0.058011 9.654071 2.719147 27 6 0 1.168240 9.311367 1.951939 28 6 0 1.265847 9.754699 0.644580 29 6 0 0.293957 10.539155 0.050136 30 6 0 -0.818774 10.888953 0.804421 31 6 0 -0.913281 10.444074 2.109442 32 1 0 4.001399 11.812011 6.152114 33 1 0 0.892661 12.581529 3.498818 34 1 0 0.947404 8.008157 5.317030 35 1 0 -2.208162 8.960422 4.132015 36 1 0 -2.740294 7.011917 8.932379 37 1 0 -1.024519 6.795755 10.475510 38 1 0 0.629843 5.780432 11.983601 39 1 0 3.192076 4.971401 8.633554 40 1 0 1.514454 5.970926 7.117125 41 1 0 1.950675 8.702570 2.383668 42 1 0 0.410661 10.865278 -0.976100 43 1 0 -1.614027 11.500602 0.395487 44 1 0 -0.926975 11.085923 4.822153 45 1 0 -0.255381 10.104991 6.135539 46 1 0 -0.463363 6.500806 3.615231 47 1 0 -2.237239 6.493066 3.627206 48 1 0 -1.365178 7.414064 2.394247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899008 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654702 4.233166 4.794040 0.000000 5 N 5.467697 3.896765 5.601867 2.835720 0.000000 6 N 5.938929 5.197442 6.234867 3.090079 1.352097 7 N 7.652190 5.369804 5.653371 4.471199 2.188382 8 N 2.551974 5.244734 7.429530 2.781636 4.360005 9 N 9.344393 12.670944 13.203860 9.034378 10.131996 10 C 7.221326 5.873646 6.212372 4.052923 2.082753 11 C 6.630973 4.062591 5.230082 3.784474 1.345253 12 C 4.112775 3.000594 5.820746 2.422004 1.446810 13 C 4.043152 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875559 2.437176 3.847283 15 C 3.701162 3.808733 5.598837 2.951136 5.053196 16 C 1.736482 4.212327 7.169134 2.944773 4.265460 17 C 1.719293 6.319341 9.539098 5.000850 5.934703 18 C 2.540949 6.332381 8.803696 4.101889 5.336247 19 C 8.190421 11.559199 12.303966 8.004860 9.138108 20 C 3.986013 7.618057 9.511214 4.779011 6.034981 21 C 4.702221 8.696655 10.859608 6.095003 7.019372 22 C 6.074580 9.922117 11.662226 6.981079 7.923121 23 C 6.760694 10.195609 11.255396 6.787116 7.968857 24 C 6.291610 9.297309 9.960358 5.634812 7.114984 25 C 4.977279 7.980011 9.017007 4.499785 6.098988 26 C 5.267783 2.371651 3.619395 2.356384 3.024319 27 C 6.426007 3.620209 2.345494 2.648569 3.661860 28 C 7.587521 4.072763 1.343772 4.031678 4.679138 29 C 7.827376 3.614604 2.347897 4.942245 5.156260 30 C 6.911655 2.344343 3.604157 4.792338 4.722843 31 C 5.598173 1.358265 4.058460 3.679462 3.693631 32 H 7.999971 6.947767 6.874845 4.781467 3.124604 33 H 6.828945 3.470887 4.994460 4.266550 2.134850 34 H 4.147487 4.777410 5.742316 0.975443 3.190585 35 H 2.841476 2.273228 6.216145 3.353443 4.124632 36 H 2.455448 7.230865 10.617404 6.063931 6.862380 37 H 4.426258 8.698367 11.378472 6.592631 7.268557 38 H 6.772888 10.779848 12.707271 8.000702 8.768703 39 H 7.115425 9.743026 9.808306 5.821784 7.442397 40 H 4.917060 7.367703 8.013000 3.652508 5.605985 41 H 6.571878 4.508087 2.586707 2.253556 3.769453 42 H 8.859237 4.504276 2.586739 5.984659 6.123948 43 H 7.343941 2.553640 4.504883 5.758808 5.451816 44 H 4.190557 2.293790 6.123849 3.357491 2.075345 45 H 3.522642 3.816723 6.768176 2.733666 2.039458 46 H 4.200971 4.644604 5.473570 2.608432 5.165195 47 H 3.440655 4.394344 6.573725 3.932243 5.958818 48 H 4.593692 3.480169 4.883791 3.354589 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412234 6.403465 0.000000 9 N 9.125945 11.192624 7.630127 0.000000 10 C 1.317273 1.358438 5.700405 9.874358 0.000000 11 C 2.201627 1.317294 5.650765 11.289825 2.085760 12 C 2.433803 3.601489 3.366860 10.030816 3.471661 13 C 3.305601 4.410688 2.974053 10.015574 4.294545 14 C 4.606056 5.896696 2.478267 10.049569 5.724229 15 C 5.736125 6.928342 3.180171 10.371244 6.777468 16 C 4.699844 6.424951 1.299644 8.886713 5.969712 17 C 6.021845 8.041756 2.302618 7.750648 7.334630 18 C 5.220194 7.349222 1.381460 6.858762 6.519106 19 C 8.196902 10.324538 6.490040 1.156965 9.031694 20 C 5.593626 7.829711 2.467054 5.385129 6.804486 21 C 6.492886 8.744560 3.729578 4.826004 7.658772 22 C 7.211355 9.455589 4.874437 3.504826 8.265025 23 C 7.140069 9.337745 5.087540 2.591577 8.097629 24 C 6.328296 8.482276 4.253386 3.507619 7.288422 25 C 5.503091 7.689282 2.874842 4.829183 6.600978 26 C 4.050962 4.386439 4.434764 11.359006 4.682207 27 C 4.430545 4.484108 5.200328 11.544797 4.808427 28 C 5.519390 5.071416 6.546347 12.862753 5.666742 29 C 6.209849 5.545584 7.213220 13.940826 6.346501 30 C 5.946035 5.462900 6.687081 13.797181 6.251106 31 C 4.933687 4.903670 5.360347 12.570259 5.468130 32 H 2.097514 2.150111 6.314964 9.560371 1.080776 33 H 3.230457 2.143936 6.154054 12.242186 3.145044 34 H 3.194337 4.962540 1.954993 8.166158 4.319728 35 H 5.088847 6.145446 3.317592 10.940942 6.150014 36 H 6.893217 8.935800 3.344482 7.700200 8.190626 37 H 6.857832 9.067983 4.065323 5.629714 8.050636 38 H 8.037317 10.262350 5.831534 3.484042 9.058580 39 H 6.591790 8.627186 4.893824 3.489341 7.429089 40 H 5.102055 7.179647 2.528541 5.643155 6.177310 41 H 4.216899 4.530012 4.953489 10.749812 4.598679 42 H 7.157521 6.272626 8.286137 14.944505 7.173678 43 H 6.738426 6.140235 7.440219 14.700171 7.020529 44 H 3.260409 3.963814 4.084831 10.963377 4.120344 45 H 2.509943 4.179083 2.754954 9.207379 3.738194 46 H 5.625046 6.938731 3.005959 9.654522 6.645525 47 H 6.629962 7.919555 3.470379 10.540795 7.734827 48 H 6.094986 6.952540 4.187822 11.337964 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381713 1.552041 0.000000 14 C 4.801036 2.546401 1.563584 0.000000 15 C 5.892442 3.919368 2.561283 1.535070 0.000000 16 C 5.456881 2.975882 2.527190 1.506704 2.481803 17 C 7.230705 4.806040 4.827243 3.916559 4.667299 18 C 6.670949 4.391140 4.280518 3.673820 4.351489 19 C 10.335270 8.959370 8.936843 8.923737 9.274914 20 C 7.370361 5.364954 5.292835 4.938519 5.488163 21 C 8.349526 6.398521 6.529762 6.144862 6.774807 22 C 9.219693 7.474796 7.595523 7.342148 7.890775 23 C 9.218176 7.666749 7.632410 7.541543 7.940014 24 C 8.339202 6.828837 6.607381 6.601069 6.881276 25 C 7.372493 5.635382 5.354627 5.241005 5.571273 26 C 3.312722 2.514789 1.525449 2.537096 3.000090 27 C 3.714709 3.580272 2.535294 3.621694 3.665539 28 C 4.381179 4.715812 3.805695 4.765106 4.657534 29 C 4.703030 5.072918 4.347160 5.118547 5.098347 30 C 4.386488 4.384753 3.844005 4.417000 4.641240 31 C 3.696652 3.103811 2.557418 3.121890 3.619733 32 H 3.128812 4.457660 5.221270 6.625644 7.626156 33 H 1.080462 2.866004 3.582454 4.881405 5.917483 34 H 4.338311 2.647759 1.931232 2.503920 3.102252 35 H 4.929651 2.743642 2.164488 1.092105 2.154426 36 H 8.154769 5.767015 5.886583 4.952447 5.664164 37 H 8.592918 6.547764 6.816088 6.306856 7.048666 38 H 10.053768 8.333371 8.555010 8.272100 8.869224 39 H 8.586185 7.286606 6.950374 7.077776 7.223768 40 H 6.827499 5.151471 4.641232 4.617604 4.798697 41 H 3.987620 3.823207 2.730369 3.865649 3.818619 42 H 5.533645 6.119654 5.429923 6.168927 6.062161 43 H 5.039577 5.061266 4.689257 5.087835 5.352305 44 H 2.734942 1.090096 2.183880 2.822814 4.233001 45 H 3.301407 1.089498 2.177311 2.731741 4.177411 46 H 6.054623 4.216480 2.778100 2.167473 1.091062 47 H 6.849321 4.714010 3.512352 2.172935 1.092074 48 H 5.884422 4.246135 2.832751 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540448 4.933051 3.762725 2.453573 2.418297 25 C 4.158732 3.753407 2.486609 3.719397 1.397762 26 C 3.869809 6.254699 5.767873 10.308117 6.777404 27 C 4.880025 7.248862 6.573115 10.557978 7.394231 28 C 6.129723 8.535388 7.921591 11.895687 8.771845 29 C 6.575768 8.987862 8.559759 12.934494 9.560386 30 C 5.868093 8.212986 7.964358 12.740855 9.099205 31 C 4.528530 6.855008 6.612110 11.494048 7.768913 32 H 6.749526 7.925242 7.022309 8.811521 7.094380 33 H 5.745181 7.656589 7.228627 11.258600 8.076304 34 H 2.469007 4.220081 3.205839 7.110664 3.805747 35 H 2.119846 4.263610 4.330989 9.801671 5.703153 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821472 2.743579 2.723888 4.582664 2.157449 38 H 6.860640 5.068825 4.645556 2.670836 3.401870 39 H 6.182474 5.870410 4.631771 2.672967 3.401105 40 H 3.779347 4.020167 2.684690 4.592766 2.146741 41 H 4.903650 7.155051 6.305171 9.805938 6.940196 42 H 7.639350 10.053370 9.635627 13.953587 10.630643 43 H 6.506942 8.764969 8.657319 13.625809 9.867029 44 H 3.398078 5.168834 5.020392 9.876378 6.134000 45 H 2.560504 3.945799 3.543688 8.122114 4.482031 46 H 2.769922 4.798390 4.201933 8.595239 5.103495 47 H 2.685969 4.466543 4.389350 9.435911 5.581501 48 H 3.436685 5.699900 5.408056 10.257140 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082723 9.042473 7.942113 6.732801 27 C 8.717594 9.627879 9.390094 8.176936 7.091257 28 C 10.097767 11.009899 10.750459 9.516760 8.453451 29 C 10.848428 11.859594 11.726850 10.548762 9.404947 30 C 10.320825 11.430474 11.459379 10.376035 9.145161 31 C 8.966035 10.097980 10.185420 9.152693 7.891690 32 H 7.855098 8.291993 8.021290 7.269187 6.775031 33 H 9.084495 10.038622 10.091955 9.193963 8.147632 34 H 5.126725 6.014290 5.856820 4.743228 3.560497 35 H 6.797676 8.066556 8.396301 7.543766 6.170800 36 H 2.929192 4.245968 5.260076 5.268887 4.273245 37 H 1.084096 2.132280 3.383977 3.866081 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282456 9.078476 8.709035 7.443239 6.458458 42 H 11.925482 12.926090 12.765299 11.566962 10.444328 43 H 11.040955 12.202746 12.315636 11.279282 10.015947 44 H 7.088946 8.242574 8.555215 7.784554 6.554337 45 H 5.413267 6.510754 6.810476 6.097335 4.912087 46 H 6.457272 7.444862 7.323659 6.168280 4.937966 47 H 6.777359 7.933166 8.086334 7.122089 5.809979 48 H 7.837649 8.941652 8.944163 7.835800 6.553218 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656172 5.649910 6.484498 7.252546 7.258370 33 H 3.142377 3.628048 4.034465 4.052548 3.612976 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759146 4.034350 4.986162 5.041302 4.089317 36 H 7.308608 8.324101 9.605188 10.027080 9.208005 37 H 8.336847 9.153565 10.518950 11.155260 10.503645 38 H 10.057942 10.648550 12.032153 12.851687 12.376169 39 H 8.168842 8.220414 9.508628 10.633628 10.601871 40 H 5.918531 6.160971 7.501505 8.502980 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728192 3.972040 4.902320 4.955984 4.024012 45 H 3.460243 4.489883 5.708544 6.125553 5.417825 46 H 3.319319 3.650743 4.733155 5.439825 5.223295 47 H 4.010574 4.727222 5.639674 5.964329 5.413316 48 H 2.673698 3.195872 3.932200 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509112 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436718 4.949097 4.921852 0.000000 35 H 2.822896 7.125378 4.809205 3.502666 0.000000 36 H 7.853035 8.730476 8.587347 5.259502 5.208007 37 H 9.127634 8.313509 9.264178 5.654052 6.806374 38 H 11.028591 9.041768 10.877294 7.036105 8.933869 39 H 9.453473 7.321645 9.463977 5.025910 8.083237 40 H 7.140017 6.421403 7.561669 2.777084 5.630794 41 H 3.363077 5.298611 4.172442 3.177007 4.518753 42 H 3.383904 8.037484 4.816921 6.932151 6.048103 43 H 2.131886 8.047903 4.133104 6.555889 4.557099 44 H 2.787644 5.156052 2.701690 3.637423 2.575943 45 H 4.093565 4.586324 3.795199 2.552129 3.022830 46 H 4.244902 7.387745 6.231175 2.675535 3.059591 47 H 4.434742 8.578284 6.847053 3.910621 2.518635 48 H 3.076733 7.890733 5.746356 3.774075 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317728 0.000000 38 H 4.710025 2.458076 0.000000 39 H 6.280607 4.949823 4.294460 0.000000 40 H 4.741486 4.290160 4.949890 2.472453 0.000000 41 H 8.230985 8.829815 10.121374 7.384021 5.482498 42 H 11.088502 12.237652 13.923274 11.611180 9.522255 43 H 9.710577 11.139567 13.116390 11.558323 9.249061 44 H 6.064620 7.097570 9.047555 8.299442 6.114791 45 H 4.854299 5.511621 7.327023 6.669241 4.602860 46 H 5.806695 6.889507 8.470163 6.394129 4.056574 47 H 5.354169 6.961434 8.863258 7.540322 5.150473 48 H 6.693268 8.112038 9.929984 8.103340 5.716687 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954636 4.498819 0.000000 45 H 4.572746 7.183109 6.061505 1.771510 0.000000 46 H 3.491718 6.394752 6.057123 4.763916 4.402881 47 H 4.895603 6.878811 5.992313 4.923314 4.823432 48 H 3.557421 5.140401 4.555958 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307470 0.0724191 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4995877916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000038 -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 2.89D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000163 -0.000000449 -0.000000505 2 9 0.000000062 0.000000019 -0.000000017 3 9 0.000000509 0.000000913 0.000000465 4 8 -0.000000157 0.000000380 0.000000060 5 7 -0.000000044 -0.000000173 0.000000453 6 7 -0.000000531 0.000000188 0.000000229 7 7 -0.000000543 0.000000667 0.000000800 8 7 0.000000145 -0.000000475 -0.000000070 9 7 -0.000000375 -0.000000453 0.000000014 10 6 -0.000000406 -0.000000009 0.000000813 11 6 0.000000056 0.000000429 0.000000610 12 6 -0.000000261 0.000000071 0.000000343 13 6 0.000000600 0.000000127 -0.000000064 14 6 0.000000015 -0.000000415 -0.000000241 15 6 0.000000716 0.000000088 -0.000000413 16 6 -0.000000287 0.000000012 -0.000000402 17 6 -0.000000205 -0.000000531 -0.000000343 18 6 -0.000000169 -0.000000316 -0.000000564 19 6 -0.000000472 -0.000000224 -0.000000206 20 6 -0.000000162 -0.000000416 -0.000000169 21 6 -0.000000335 -0.000000483 -0.000000365 22 6 -0.000000173 -0.000000737 -0.000000253 23 6 -0.000000421 -0.000000348 -0.000000170 24 6 -0.000000058 -0.000000220 0.000000109 25 6 -0.000000179 -0.000000237 -0.000000117 26 6 0.000000153 0.000000306 0.000000117 27 6 0.000000309 0.000000587 0.000000138 28 6 0.000000742 0.000000538 0.000000127 29 6 0.000000401 0.000000647 0.000000345 30 6 0.000000357 0.000000414 0.000000004 31 6 0.000000311 0.000000152 0.000000124 32 1 -0.000000438 0.000000340 0.000000845 33 1 -0.000000260 0.000000198 0.000000520 34 1 -0.000000015 0.000000048 0.000000068 35 1 0.000000154 -0.000000151 -0.000000352 36 1 -0.000000282 -0.000000754 -0.000000541 37 1 -0.000000540 -0.000000692 -0.000000435 38 1 -0.000000548 -0.000000732 -0.000000346 39 1 -0.000000117 -0.000000033 0.000000016 40 1 0.000000004 -0.000000013 -0.000000179 41 1 0.000000406 0.000000514 0.000000228 42 1 0.000000612 0.000000735 0.000000251 43 1 0.000000373 0.000000344 0.000000054 44 1 -0.000000189 -0.000000067 0.000000132 45 1 -0.000000187 -0.000000062 0.000000104 46 1 0.000000364 0.000000131 -0.000000365 47 1 0.000000379 -0.000000087 -0.000000555 48 1 0.000000520 0.000000227 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000380 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 0.000000081 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 14 105 DE= 0.00D+00 DEPred=-3.75D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00224 0.00284 0.00332 0.00390 0.00785 Eigenvalues --- 0.01015 0.01093 0.01439 0.01563 0.01665 Eigenvalues --- 0.01828 0.01944 0.02022 0.02124 0.02140 Eigenvalues --- 0.02178 0.02191 0.02222 0.02227 0.02231 Eigenvalues --- 0.02238 0.02246 0.02253 0.02264 0.02276 Eigenvalues --- 0.02294 0.02301 0.02320 0.02338 0.02498 Eigenvalues --- 0.02539 0.02767 0.03103 0.03326 0.03676 Eigenvalues --- 0.04343 0.04793 0.04985 0.05144 0.05456 Eigenvalues --- 0.05579 0.05661 0.06015 0.06591 0.06863 Eigenvalues --- 0.07340 0.08292 0.09028 0.09544 0.12730 Eigenvalues --- 0.15548 0.15726 0.15866 0.15971 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16053 0.16766 0.17369 0.17686 Eigenvalues --- 0.19301 0.19579 0.21298 0.22029 0.22267 Eigenvalues --- 0.22750 0.23112 0.23335 0.23608 0.23752 Eigenvalues --- 0.24065 0.24648 0.24941 0.24994 0.25121 Eigenvalues --- 0.25347 0.25503 0.25850 0.26429 0.26829 Eigenvalues --- 0.28034 0.29081 0.29544 0.30488 0.31183 Eigenvalues --- 0.32848 0.33849 0.34234 0.34599 0.34686 Eigenvalues --- 0.34730 0.34960 0.35053 0.35195 0.35476 Eigenvalues --- 0.35533 0.35567 0.35581 0.35592 0.35657 Eigenvalues --- 0.35851 0.35984 0.36089 0.36259 0.37433 Eigenvalues --- 0.39643 0.39895 0.40564 0.42550 0.42859 Eigenvalues --- 0.43425 0.44518 0.46033 0.46106 0.46748 Eigenvalues --- 0.47176 0.47266 0.47484 0.47867 0.48221 Eigenvalues --- 0.48472 0.48915 0.50235 0.51963 0.52485 Eigenvalues --- 0.53089 0.53981 0.55605 0.59752 0.62996 Eigenvalues --- 0.66366 0.92597 1.30085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.57502590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23642592D-03 Quartic linear search produced a step of -0.49389. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56707 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 -0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 -0.00000 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A76 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 0.00000 2.07893 A82 2.05305 0.00000 -0.00000 0.00000 -0.00000 2.05305 A83 2.15120 0.00000 -0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22823 -0.00000 0.00001 -0.00000 0.00001 1.22823 D6 -0.88294 0.00000 0.00001 -0.00000 0.00001 -0.88294 D7 -2.97946 0.00000 0.00001 -0.00000 0.00001 -2.97946 D8 0.00212 0.00000 -0.00000 -0.00000 -0.00000 0.00212 D9 3.11343 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.813337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928267 6.666308 2 9 0 -2.012125 10.806871 2.820632 3 9 0 2.347924 9.408354 -0.072979 4 8 0 1.087455 8.426222 4.446917 5 7 0 1.127605 11.186071 5.097263 6 7 0 2.117629 10.906750 5.974759 7 7 0 2.737446 12.579353 4.591108 8 7 0 -0.487015 7.382613 6.488840 9 7 0 3.761080 4.252803 12.000357 10 6 0 3.055609 11.765422 5.631128 11 6 0 1.519820 12.182349 4.282828 12 6 0 -0.105039 10.428595 5.106130 13 6 0 -0.056475 9.192654 4.168622 14 6 0 -1.346582 8.331813 4.367055 15 6 0 -1.353536 7.107231 3.441426 16 6 0 -1.470725 7.876725 5.798012 17 6 0 -2.190359 7.235997 8.031296 18 6 0 -0.870746 7.018991 7.765146 19 6 0 2.981813 4.724026 11.286732 20 6 0 0.123781 6.437850 8.684450 21 6 0 -0.112240 6.381153 10.061845 22 6 0 0.818516 5.818593 10.917107 23 6 0 2.013414 5.306781 10.403151 24 6 0 2.264223 5.366814 9.030206 25 6 0 1.324725 5.928554 8.182367 26 6 0 0.058015 9.654071 2.719147 27 6 0 1.168248 9.311373 1.951942 28 6 0 1.265855 9.754704 0.644583 29 6 0 0.293961 10.539152 0.050136 30 6 0 -0.818774 10.888944 0.804418 31 6 0 -0.913280 10.444067 2.109439 32 1 0 4.001387 11.812053 6.152097 33 1 0 0.892622 12.581551 3.498824 34 1 0 0.947408 8.008157 5.317031 35 1 0 -2.208156 8.960410 4.132007 36 1 0 -2.740282 7.011959 8.932395 37 1 0 -1.024490 6.795807 10.475518 38 1 0 0.629864 5.780465 11.983607 39 1 0 3.192041 4.971323 8.633545 40 1 0 1.514426 5.970867 7.117119 41 1 0 1.950687 8.702581 2.383673 42 1 0 0.410665 10.865275 -0.976101 43 1 0 -1.614030 11.500587 0.395481 44 1 0 -0.926985 11.085916 4.822155 45 1 0 -0.255377 10.104992 6.135539 46 1 0 -0.463344 6.500799 3.615244 47 1 0 -2.237220 6.493054 3.627208 48 1 0 -1.365153 7.414050 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467674 3.896761 5.601861 2.835723 0.000000 6 N 5.938913 5.197438 6.234850 3.090077 1.352097 7 N 7.652165 5.369796 5.653377 4.471215 2.188382 8 N 2.551974 5.244736 7.429533 2.781640 4.360020 9 N 9.344391 12.670953 13.203869 9.034387 10.132033 10 C 7.221308 5.873640 6.212361 4.052931 2.082753 11 C 6.630945 4.062584 5.230091 3.784489 1.345253 12 C 4.112750 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847284 15 C 3.701179 3.808735 5.598840 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265459 17 C 1.719293 6.319330 9.539100 5.000848 5.934689 18 C 2.540948 6.332377 8.803698 4.101889 5.336250 19 C 8.190419 11.559207 12.303974 8.004868 9.138142 20 C 3.986013 7.618058 9.511218 4.779014 6.034996 21 C 4.702220 8.696649 10.859604 6.094997 7.019368 22 C 6.074580 9.922115 11.662224 6.981076 7.923128 23 C 6.760692 10.195614 11.255403 6.787123 7.968887 24 C 6.291608 9.297322 9.960373 5.634829 7.115033 25 C 4.977277 7.980022 9.017021 4.499803 6.099033 26 C 5.267775 2.371651 3.619395 2.356385 3.024315 27 C 6.426004 3.620209 2.345494 2.648570 3.661856 28 C 7.587518 4.072764 1.343772 4.031679 4.679133 29 C 7.827370 3.614604 2.347897 4.942246 5.156254 30 C 6.911646 2.344343 3.604156 4.792339 4.722837 31 C 5.598161 1.358265 4.058460 3.679462 3.693626 32 H 7.999956 6.947760 6.874829 4.781473 3.124604 33 H 6.828912 3.470877 4.994482 4.266567 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190596 35 H 2.841474 2.273226 6.216143 3.353443 4.124632 36 H 2.455449 7.230852 10.617405 6.063927 6.862361 37 H 4.426257 8.698352 11.378460 6.592616 7.268532 38 H 6.772888 10.779841 12.707265 8.000695 8.768698 39 H 7.115423 9.743045 9.808330 5.821809 7.442464 40 H 4.917057 7.367720 8.013023 3.652540 5.606050 41 H 6.571878 4.508087 2.586707 2.253557 3.769450 42 H 8.859232 4.504276 2.586739 5.984659 6.123941 43 H 7.343929 2.553640 4.504882 5.758808 5.451810 44 H 4.190522 2.293793 6.123853 3.357491 2.075345 45 H 3.522618 3.816728 6.768174 2.733662 2.039458 46 H 4.200985 4.644609 5.473581 2.608431 5.165198 47 H 3.440682 4.394343 6.573728 3.932242 5.958818 48 H 4.593707 3.480174 4.883790 3.354582 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403486 0.000000 9 N 9.125994 11.192686 7.630127 0.000000 10 C 1.317273 1.358438 5.700427 9.874422 0.000000 11 C 2.201627 1.317294 5.650782 11.289872 2.085760 12 C 2.433803 3.601489 3.366868 10.030835 3.471660 13 C 3.305599 4.410694 2.974057 10.015583 4.294547 14 C 4.606058 5.896701 2.478266 10.049568 5.724233 15 C 5.736123 6.928350 3.180161 10.371227 6.777471 16 C 4.699848 6.424954 1.299644 8.886713 5.969717 17 C 6.021838 8.041742 2.302619 7.750646 7.334623 18 C 5.220205 7.349231 1.381459 6.858762 6.519119 19 C 8.196947 10.324595 6.490040 1.156965 9.031753 20 C 5.593650 7.829735 2.467054 5.385129 6.804514 21 C 6.492889 8.744561 3.729577 4.826003 7.658777 22 C 7.211369 9.455604 4.874436 3.504826 8.265043 23 C 7.140110 9.337793 5.087540 2.591577 8.097680 24 C 6.328360 8.482350 4.253387 3.507619 7.288499 25 C 5.503150 7.689346 2.874843 4.829183 6.601046 26 C 4.050953 4.386441 4.434767 11.359016 4.682202 27 C 4.430532 4.484114 5.200331 11.544806 4.808421 28 C 5.519376 5.071419 6.546350 12.862762 5.666732 29 C 6.209835 5.545581 7.213222 13.940835 6.346489 30 C 5.946024 5.462894 6.687082 13.797191 6.251095 31 C 4.933678 4.903666 5.360349 12.570268 5.468122 32 H 2.097514 2.150112 6.314988 9.560447 1.080776 33 H 3.230457 2.143937 6.154066 12.242227 3.145044 34 H 3.194348 4.962563 1.954996 8.166166 4.319747 35 H 5.088850 6.145446 3.317594 10.940944 6.150016 36 H 6.893207 8.935779 3.344482 7.700197 8.190612 37 H 6.857813 9.067957 4.065320 5.629714 8.050615 38 H 8.037319 10.262350 5.831532 3.484041 9.058584 39 H 6.591873 8.627286 4.893826 3.489340 7.429193 40 H 5.102134 7.179735 2.528543 5.643156 6.177401 41 H 4.216886 4.530025 4.953493 10.749821 4.598676 42 H 7.157506 6.272622 8.286138 14.944514 7.173665 43 H 6.738417 6.140225 7.440221 14.700181 7.020518 44 H 3.260409 3.963810 4.084833 10.963392 4.120343 45 H 2.509944 4.179081 2.754963 9.207395 3.738193 46 H 5.625045 6.938746 3.005945 9.654499 6.645531 47 H 6.629963 7.919561 3.470371 10.540776 7.734831 48 H 6.094978 6.952544 4.187813 11.337946 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381719 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975877 2.527189 1.506703 2.481804 17 C 7.230688 4.806022 4.827237 3.916559 4.667308 18 C 6.670953 4.391136 4.280517 3.673819 4.351486 19 C 10.335313 8.959387 8.936851 8.923735 9.274898 20 C 7.370378 5.364959 5.292838 4.938518 5.488154 21 C 8.349523 6.398512 6.529756 6.144860 6.774803 22 C 9.219701 7.474794 7.595521 7.342146 7.890768 23 C 9.218212 7.666763 7.632417 7.541541 7.940000 24 C 8.339260 6.828866 6.607396 6.601069 6.881257 25 C 7.372545 5.635409 5.354643 5.241005 5.571255 26 C 3.312727 2.514789 1.525449 2.537097 3.000093 27 C 3.714719 3.580272 2.535294 3.621695 3.665542 28 C 4.381186 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072918 4.347160 5.118547 5.098351 30 C 4.386485 4.384753 3.844005 4.417000 4.641243 31 C 3.696650 3.103812 2.557418 3.121890 3.619735 32 H 3.128812 4.457660 5.221271 6.625648 7.626158 33 H 1.080462 2.866003 3.582462 4.881407 5.917491 34 H 4.338330 2.647762 1.931232 2.503917 3.102243 35 H 4.929650 2.743645 2.164489 1.092105 2.154425 36 H 8.154745 5.766994 5.886576 4.952448 5.664175 37 H 8.592890 6.547738 6.816073 6.306851 7.048667 38 H 10.053763 8.333361 8.555003 8.272097 8.869219 39 H 8.586266 7.286646 6.950397 7.077777 7.223744 40 H 6.827572 5.151513 4.641257 4.617606 4.798672 41 H 3.987634 3.823206 2.730369 3.865650 3.818621 42 H 5.533646 6.119654 5.429922 6.168927 6.062165 43 H 5.039571 5.061268 4.689257 5.087834 5.352309 44 H 2.734939 1.090096 2.183881 2.822811 4.233000 45 H 3.301405 1.089498 2.177311 2.731745 4.177412 46 H 6.054636 4.216481 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718314 3.028608 2.501398 3.717470 1.398620 22 C 5.973414 4.403439 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540449 4.933049 3.762725 2.453572 2.418296 25 C 4.158733 3.753405 2.486608 3.719396 1.397762 26 C 3.869809 6.254694 5.767872 10.308125 6.777407 27 C 4.880026 7.248860 6.573116 10.557986 7.394235 28 C 6.129724 8.535387 7.921592 11.895695 8.771848 29 C 6.575768 8.987859 8.559758 12.934501 9.560388 30 C 5.868091 8.212980 7.964357 12.740863 9.099206 31 C 4.528527 6.855001 6.612108 11.494056 7.768915 32 H 6.749533 7.925238 7.022325 8.811591 7.094413 33 H 5.745177 7.656567 7.228626 11.258637 8.076316 34 H 2.469005 4.220077 3.205839 7.110671 3.805750 35 H 2.119846 4.263610 4.330990 9.801674 5.703154 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821469 2.743581 2.723887 4.582664 2.157449 38 H 6.860639 5.068826 4.645556 2.670836 3.401869 39 H 6.182475 5.870408 4.631771 2.672967 3.401105 40 H 3.779347 4.020163 2.684688 4.592767 2.146740 41 H 4.903652 7.155052 6.305173 9.805946 6.940200 42 H 7.639350 10.053367 9.635627 13.953594 10.630646 43 H 6.506939 8.764962 8.657317 13.625817 9.867031 44 H 3.398067 5.168809 5.020382 9.876391 6.134000 45 H 2.560502 3.945781 3.543684 8.122129 4.482034 46 H 2.769922 4.798397 4.201927 8.595217 5.103482 47 H 2.685973 4.466560 4.389351 9.435893 5.581494 48 H 3.436685 5.699908 5.408053 10.257123 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040907 9.082720 9.042479 7.942128 6.732815 27 C 8.717589 9.627877 9.390101 8.176952 7.091272 28 C 10.097763 11.009897 10.750466 9.516775 8.453465 29 C 10.848422 11.859591 11.726856 10.548776 9.404960 30 C 10.320820 11.430471 11.459386 10.376049 9.145173 31 C 8.966029 10.097977 10.185426 9.152707 7.891703 32 H 7.855108 8.292018 8.021351 7.269275 6.775107 33 H 9.084487 10.038626 10.091986 9.194014 8.147677 34 H 5.126720 6.014288 5.856827 4.743244 3.560515 35 H 6.797676 8.066557 8.396303 7.543770 6.170803 36 H 2.929194 4.245968 5.260074 5.268883 4.273241 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282452 9.078474 8.709042 7.443255 6.458475 42 H 11.925477 12.926087 12.765306 11.566976 10.444340 43 H 11.040949 12.202744 12.315642 11.279295 10.015958 44 H 7.088932 8.242567 8.555225 7.784577 6.554358 45 H 5.413255 6.510749 6.810488 6.097361 4.912113 46 H 6.457263 7.444849 7.323639 6.168254 4.937941 47 H 6.777361 7.933162 8.086318 7.122064 5.809956 48 H 7.837644 8.941643 8.944148 7.835780 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656166 5.649901 6.484484 7.252531 7.258357 33 H 3.142388 3.628068 4.034484 4.052560 3.612979 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308602 8.324099 9.605186 10.027076 9.207997 37 H 8.336833 9.153552 10.518937 11.155247 10.503631 38 H 10.057935 10.648544 12.032146 12.851680 12.376162 39 H 8.168865 8.220437 9.508651 10.633649 10.601892 40 H 5.918554 6.160996 7.501528 8.503000 8.335556 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955989 4.024018 45 H 3.460243 4.489881 5.708542 6.125554 5.417828 46 H 3.319327 3.650752 4.733165 5.439835 5.223303 47 H 4.010574 4.727224 5.639676 5.964330 5.413315 48 H 2.673697 3.195871 3.932201 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509103 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949115 4.921870 0.000000 35 H 2.822893 7.125381 4.809201 3.502664 0.000000 36 H 7.853026 8.730467 8.587318 5.259498 5.208007 37 H 9.127619 8.313491 9.264146 5.654040 6.806372 38 H 11.028584 9.041777 10.877286 7.036099 8.933870 39 H 9.453494 7.321763 9.464050 5.025933 8.083241 40 H 7.140037 6.421502 7.561734 2.777117 5.630797 41 H 3.363077 5.298604 4.172466 3.177008 4.518752 42 H 3.383904 8.037466 4.816932 6.932151 6.048099 43 H 2.131886 8.047890 4.133101 6.555889 4.557095 44 H 2.787649 5.156052 2.701684 3.637424 2.575943 45 H 4.093567 4.586324 3.795196 2.552129 3.022840 46 H 4.244909 7.387751 6.231191 2.675524 3.059591 47 H 4.434742 8.578288 6.847056 3.910614 2.518632 48 H 3.076736 7.890728 5.746363 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317734 0.000000 38 H 4.710027 2.458077 0.000000 39 H 6.280602 4.949823 4.294459 0.000000 40 H 4.741480 4.290159 4.949890 2.472454 0.000000 41 H 8.230986 8.829803 10.121367 7.384046 5.482526 42 H 11.088498 12.237639 13.923267 11.611202 9.522275 43 H 9.710567 11.139553 13.116384 11.558343 9.249078 44 H 6.064590 7.097539 9.047541 8.299477 6.114824 45 H 4.854277 5.511592 7.327010 6.669278 4.602900 46 H 5.806705 6.889504 8.470153 6.394097 4.056542 47 H 5.354189 6.961446 8.863260 7.540289 5.150438 48 H 6.693279 8.112038 9.929978 8.103316 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498824 0.000000 45 H 4.572742 7.183110 6.061509 1.771511 0.000000 46 H 3.491726 6.394763 6.057131 4.763916 4.402879 47 H 4.895605 6.878812 5.992312 4.923311 4.823435 48 H 3.557417 5.140404 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724188 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991293176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 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 3.11D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000145 -0.000000536 -0.000000501 2 9 0.000000113 0.000000042 -0.000000039 3 9 0.000000630 0.000000846 0.000000362 4 8 0.000000067 0.000000220 0.000000113 5 7 -0.000000161 -0.000000196 0.000000645 6 7 -0.000000634 0.000000410 0.000000162 7 7 0.000000075 0.000000395 0.000000812 8 7 -0.000000028 -0.000000170 -0.000000165 9 7 -0.000000365 -0.000000370 -0.000000005 10 6 -0.000000370 0.000000217 0.000000788 11 6 -0.000000480 0.000000109 0.000000762 12 6 0.000000025 0.000000175 0.000000219 13 6 0.000000183 0.000000125 -0.000000027 14 6 0.000000147 -0.000000099 -0.000000285 15 6 0.000000472 0.000000074 -0.000000360 16 6 0.000000134 -0.000000265 -0.000000212 17 6 -0.000000283 -0.000000586 -0.000000424 18 6 -0.000000058 -0.000000339 -0.000000609 19 6 -0.000000564 -0.000000265 -0.000000262 20 6 -0.000000204 -0.000000419 -0.000000167 21 6 -0.000000376 -0.000000625 -0.000000280 22 6 -0.000000323 -0.000000681 -0.000000317 23 6 -0.000000241 -0.000000412 -0.000000067 24 6 -0.000000093 -0.000000150 0.000000077 25 6 -0.000000057 -0.000000166 -0.000000189 26 6 0.000000221 0.000000296 0.000000057 27 6 0.000000339 0.000000503 0.000000196 28 6 0.000000517 0.000000619 0.000000289 29 6 0.000000497 0.000000620 0.000000229 30 6 0.000000361 0.000000410 0.000000116 31 6 0.000000268 0.000000197 0.000000102 32 1 -0.000000454 0.000000336 0.000000826 33 1 -0.000000261 0.000000336 0.000000389 34 1 0.000000061 0.000000068 0.000000036 35 1 0.000000119 -0.000000122 -0.000000320 36 1 -0.000000304 -0.000000756 -0.000000575 37 1 -0.000000519 -0.000000782 -0.000000404 38 1 -0.000000598 -0.000000769 -0.000000317 39 1 -0.000000039 0.000000038 -0.000000013 40 1 0.000000066 0.000000011 -0.000000127 41 1 0.000000374 0.000000523 0.000000220 42 1 0.000000603 0.000000743 0.000000262 43 1 0.000000350 0.000000380 0.000000074 44 1 -0.000000223 -0.000000074 0.000000110 45 1 -0.000000263 -0.000000133 0.000000072 46 1 0.000000448 0.000000123 -0.000000340 47 1 0.000000447 -0.000000080 -0.000000570 48 1 0.000000528 0.000000178 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000846 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000121 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 14 106 DE= -3.87D-11 DEPred=-2.81D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00059 0.00282 0.00342 0.00381 0.00789 Eigenvalues --- 0.01011 0.01098 0.01417 0.01595 0.01677 Eigenvalues --- 0.01829 0.01943 0.02021 0.02124 0.02144 Eigenvalues --- 0.02178 0.02191 0.02222 0.02230 0.02232 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02275 Eigenvalues --- 0.02296 0.02299 0.02325 0.02340 0.02500 Eigenvalues --- 0.02541 0.02768 0.03099 0.03327 0.03676 Eigenvalues --- 0.04385 0.04765 0.05145 0.05238 0.05479 Eigenvalues --- 0.05614 0.05726 0.06006 0.06639 0.06928 Eigenvalues --- 0.07404 0.08310 0.09064 0.09567 0.12762 Eigenvalues --- 0.15657 0.15769 0.15883 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16030 0.16064 0.16769 0.17674 0.17840 Eigenvalues --- 0.19292 0.19872 0.21294 0.22036 0.22326 Eigenvalues --- 0.22966 0.23132 0.23401 0.23606 0.23893 Eigenvalues --- 0.24141 0.24648 0.24959 0.25002 0.25118 Eigenvalues --- 0.25357 0.25625 0.25856 0.26695 0.27397 Eigenvalues --- 0.28291 0.29306 0.29546 0.30482 0.31186 Eigenvalues --- 0.32876 0.34084 0.34350 0.34601 0.34735 Eigenvalues --- 0.34857 0.34994 0.35108 0.35212 0.35482 Eigenvalues --- 0.35533 0.35571 0.35593 0.35617 0.35671 Eigenvalues --- 0.35903 0.35994 0.36092 0.36320 0.37710 Eigenvalues --- 0.39749 0.39927 0.40933 0.42668 0.42872 Eigenvalues --- 0.43453 0.44632 0.46103 0.46354 0.46760 Eigenvalues --- 0.47224 0.47285 0.47473 0.47910 0.48241 Eigenvalues --- 0.48522 0.49016 0.50464 0.52111 0.52513 Eigenvalues --- 0.53157 0.53972 0.55726 0.59791 0.63029 Eigenvalues --- 0.66689 1.00426 1.30815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.23908727D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22844 0.77156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.646550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928279 6.666314 2 9 0 -2.012124 10.806873 2.820632 3 9 0 2.347922 9.408348 -0.072979 4 8 0 1.087455 8.426221 4.446917 5 7 0 1.127609 11.186071 5.097258 6 7 0 2.117638 10.906747 5.974747 7 7 0 2.737447 12.579355 4.591098 8 7 0 -0.487016 7.382614 6.488842 9 7 0 3.761078 4.252800 12.000356 10 6 0 3.055617 11.765421 5.631113 11 6 0 1.519818 12.182352 4.282824 12 6 0 -0.105035 10.428596 5.106130 13 6 0 -0.056475 9.192654 4.168623 14 6 0 -1.346583 8.331814 4.367057 15 6 0 -1.353539 7.107232 3.441430 16 6 0 -1.470726 7.876729 5.798015 17 6 0 -2.190360 7.236005 8.031300 18 6 0 -0.870747 7.018994 7.765149 19 6 0 2.981811 4.724023 11.286732 20 6 0 0.123779 6.437851 8.684452 21 6 0 -0.112254 6.381126 10.061844 22 6 0 0.818502 5.818564 10.917106 23 6 0 2.013413 5.306779 10.403152 24 6 0 2.264234 5.366840 9.030211 25 6 0 1.324736 5.928580 8.182372 26 6 0 0.058015 9.654070 2.719147 27 6 0 1.168247 9.311370 1.951942 28 6 0 1.265855 9.754699 0.644582 29 6 0 0.293961 10.539148 0.050135 30 6 0 -0.818773 10.888943 0.804417 31 6 0 -0.913280 10.444066 2.109439 32 1 0 4.001398 11.812049 6.152075 33 1 0 0.892616 12.581557 3.498827 34 1 0 0.947407 8.008155 5.317030 35 1 0 -2.208157 8.960412 4.132010 36 1 0 -2.740282 7.011971 8.932400 37 1 0 -1.024515 6.795757 10.475516 38 1 0 0.629840 5.780414 11.983603 39 1 0 3.192062 4.971370 8.633551 40 1 0 1.514447 5.970914 7.117127 41 1 0 1.950685 8.702577 2.383673 42 1 0 0.410665 10.865270 -0.976102 43 1 0 -1.614028 11.500586 0.395480 44 1 0 -0.926983 11.085916 4.822159 45 1 0 -0.255369 10.104992 6.135541 46 1 0 -0.463348 6.500798 3.615249 47 1 0 -2.237224 6.493057 3.627212 48 1 0 -1.365155 7.414049 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654697 4.233166 4.794039 0.000000 5 N 5.467672 3.896760 5.601858 2.835724 0.000000 6 N 5.938915 5.197437 6.234839 3.090073 1.352097 7 N 7.652164 5.369792 5.653374 4.471218 2.188382 8 N 2.551974 5.244737 7.429533 2.781641 4.360024 9 N 9.344392 12.670954 13.203867 9.034387 10.132037 10 C 7.221309 5.873637 6.212350 4.052930 2.082753 11 C 6.630941 4.062581 5.230093 3.784493 1.345253 12 C 4.112747 3.000597 5.820745 2.422003 1.446810 13 C 4.043141 2.871820 4.880455 1.404792 2.497625 14 C 2.845480 2.993375 5.875561 2.437176 3.847285 15 C 3.701181 3.808736 5.598841 2.951133 5.053197 16 C 1.736481 4.212324 7.169136 2.944774 4.265460 17 C 1.719293 6.319330 9.539100 5.000848 5.934690 18 C 2.540949 6.332379 8.803698 4.101891 5.336254 19 C 8.190420 11.559208 12.303973 8.004868 9.138146 20 C 3.986013 7.618060 9.511218 4.779016 6.035001 21 C 4.702220 8.696660 10.859612 6.095008 7.019393 22 C 6.074579 9.922125 11.662231 6.981085 7.923150 23 C 6.760693 10.195616 11.255403 6.787124 7.968892 24 C 6.291610 9.297315 9.960365 5.634821 7.115019 25 C 4.977279 7.980015 9.017013 4.499793 6.099016 26 C 5.267774 2.371652 3.619395 2.356384 3.024314 27 C 6.426003 3.620209 2.345494 2.648569 3.661854 28 C 7.587518 4.072764 1.343772 4.031678 4.679130 29 C 7.827370 3.614603 2.347897 4.942245 5.156252 30 C 6.911645 2.344343 3.604157 4.792339 4.722835 31 C 5.598161 1.358265 4.058460 3.679462 3.693624 32 H 7.999959 6.947757 6.874814 4.781471 3.124604 33 H 6.828905 3.470873 4.994494 4.266574 2.134850 34 H 4.147481 4.777410 5.742315 0.975443 3.190599 35 H 2.841473 2.273227 6.216143 3.353443 4.124633 36 H 2.455448 7.230851 10.617405 6.063928 6.862362 37 H 4.426256 8.698372 11.378476 6.592635 7.268573 38 H 6.772887 10.779856 12.707277 8.000709 8.768731 39 H 7.115426 9.743033 9.808314 5.821793 7.442436 40 H 4.917061 7.367705 8.013006 3.652516 5.606013 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343929 2.553640 4.504883 5.758808 5.451808 44 H 4.190515 2.293797 6.123856 3.357491 2.075345 45 H 3.522617 3.816732 6.768172 2.733660 2.039458 46 H 4.200987 4.644611 5.473583 2.608431 5.165199 47 H 3.440686 4.394344 6.573728 3.932242 5.958819 48 H 4.593710 3.480175 4.883790 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.126000 11.192697 7.630127 0.000000 10 C 1.317273 1.358438 5.700433 9.874432 0.000000 11 C 2.201627 1.317294 5.650786 11.289879 2.085760 12 C 2.433803 3.601490 3.366869 10.030835 3.471660 13 C 3.305596 4.410695 2.974058 10.015583 4.294545 14 C 4.606058 5.896702 2.478266 10.049568 5.724233 15 C 5.736121 6.928350 3.180160 10.371225 6.777469 16 C 4.699851 6.424956 1.299644 8.886713 5.969720 17 C 6.021844 8.041745 2.302618 7.750647 7.334628 18 C 5.220212 7.349237 1.381460 6.858762 6.519126 19 C 8.196954 10.324605 6.490040 1.156965 9.031763 20 C 5.593658 7.829744 2.467054 5.385129 6.804524 21 C 6.492921 8.744593 3.729580 4.826003 7.658813 22 C 7.211399 9.455634 4.874439 3.504826 8.265077 23 C 7.140117 9.337803 5.087540 2.591576 8.097691 24 C 6.328343 8.482337 4.253385 3.507619 7.288484 25 C 5.503131 7.689331 2.874840 4.829183 6.601029 26 C 4.050948 4.386439 4.434768 11.359016 4.682196 27 C 4.430523 4.484113 5.200332 11.544806 4.808413 28 C 5.519366 5.071415 6.546351 12.862762 5.666722 29 C 6.209827 5.545576 7.213222 13.940835 6.346479 30 C 5.946018 5.462888 6.687083 13.797191 6.251088 31 C 4.933674 4.903662 5.360351 12.570268 5.468117 32 H 2.097514 2.150111 6.314995 9.560460 1.080776 33 H 3.230456 2.143937 6.154070 12.242234 3.145044 34 H 3.194349 4.962569 1.954997 8.166167 4.319750 35 H 5.088851 6.145446 3.317594 10.940944 6.150016 36 H 6.893213 8.935781 3.344482 7.700199 8.190618 37 H 6.857863 9.068006 4.065326 5.629713 8.050669 38 H 8.037362 10.262394 5.831536 3.484041 9.058632 39 H 6.591838 8.627256 4.893822 3.489341 7.429157 40 H 5.102090 7.179697 2.528536 5.643155 6.177358 41 H 4.216877 4.530025 4.953493 10.749820 4.598668 42 H 7.157498 6.272616 8.286139 14.944514 7.173655 43 H 6.738412 6.140219 7.440222 14.700181 7.020511 44 H 3.260410 3.963810 4.084832 10.963390 4.120344 45 H 2.509946 4.179081 2.754964 9.207392 3.738194 46 H 5.625043 6.938748 3.005943 9.654496 6.645530 47 H 6.629963 7.919562 3.470370 10.540774 7.734831 48 H 6.094974 6.952543 4.187811 11.337944 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552041 0.000000 14 C 4.801040 2.546402 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481805 17 C 7.230688 4.806021 4.827237 3.916559 4.667308 18 C 6.670957 4.391137 4.280518 3.673819 4.351485 19 C 10.335319 8.959386 8.936851 8.923735 9.274897 20 C 7.370384 5.364960 5.292839 4.938518 5.488153 21 C 8.349548 6.398528 6.529767 6.144863 6.774799 22 C 9.219725 7.474808 7.595530 7.342149 7.890764 23 C 9.218219 7.666764 7.632418 7.541541 7.939998 24 C 8.339248 6.828852 6.607388 6.601066 6.881259 25 C 7.372530 5.635393 5.354633 5.241002 5.571257 26 C 3.312728 2.514789 1.525449 2.537097 3.000093 27 C 3.714721 3.580272 2.535294 3.621696 3.665543 28 C 4.381187 4.715812 3.805695 4.765107 4.657538 29 C 4.703031 5.072919 4.347160 5.118547 5.098352 30 C 4.386483 4.384755 3.844005 4.417001 4.641244 31 C 3.696648 3.103813 2.557418 3.121891 3.619737 32 H 3.128811 4.457660 5.221268 6.625648 7.626156 33 H 1.080463 2.866003 3.582466 4.881408 5.917494 34 H 4.338336 2.647762 1.931231 2.503915 3.102240 35 H 4.929649 2.743647 2.164489 1.092104 2.154425 36 H 8.154744 5.766992 5.886575 4.952447 5.664175 37 H 8.592932 6.547768 6.816092 6.306859 7.048663 38 H 10.053799 8.333383 8.555017 8.272101 8.869214 39 H 8.586239 7.286622 6.950382 7.077772 7.223747 40 H 6.827537 5.151481 4.641237 4.617599 4.798678 41 H 3.987638 3.823205 2.730368 3.865650 3.818622 42 H 5.533645 6.119655 5.429923 6.168927 6.062166 43 H 5.039567 5.061269 4.689257 5.087835 5.352310 44 H 2.734938 1.090095 2.183881 2.822810 4.233001 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054640 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714011 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767873 10.308125 6.777408 27 C 4.880026 7.248860 6.573117 10.557986 7.394236 28 C 6.129724 8.535387 7.921592 11.895695 8.771849 29 C 6.575768 8.987859 8.559759 12.934501 9.560389 30 C 5.868092 8.212980 7.964358 12.740863 9.099208 31 C 4.528528 6.855001 6.612109 11.494056 7.768916 32 H 6.749536 7.925246 7.022334 8.811604 7.094425 33 H 5.745177 7.656564 7.228628 11.258643 8.076320 34 H 2.469005 4.220078 3.205840 7.110672 3.805752 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821475 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779344 4.020169 2.684689 4.592766 2.146740 41 H 4.903653 7.155052 6.305174 9.805945 6.940201 42 H 7.639350 10.053367 9.635628 13.953594 10.630647 43 H 6.506939 8.764962 8.657318 13.625818 9.867032 44 H 3.398064 5.168803 5.020380 9.876389 6.133998 45 H 2.560503 3.945781 3.543685 8.122126 4.482035 46 H 2.769922 4.798396 4.201925 8.595214 5.103479 47 H 2.685974 4.466560 4.389350 9.435892 5.581493 48 H 3.436686 5.699908 5.408052 10.257120 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082729 9.042480 7.942120 6.732806 27 C 8.717598 9.627885 9.390101 8.176943 7.091263 28 C 10.097772 11.009905 10.750466 9.516766 8.453456 29 C 10.848432 11.859600 11.726856 10.548768 9.404952 30 C 10.320830 11.430480 11.459386 10.376042 9.145165 31 C 8.966040 10.097987 10.185427 9.152700 7.891695 32 H 7.855148 8.292057 8.021364 7.269259 6.775089 33 H 9.084509 10.038647 10.091991 9.194003 8.147664 34 H 5.126730 6.014297 5.856828 4.743236 3.560504 35 H 6.797680 8.066561 8.396303 7.543767 6.170800 36 H 2.929188 4.245965 5.260077 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282461 9.078482 8.709042 7.443246 6.458465 42 H 11.925487 12.926096 12.765306 11.566968 10.444332 43 H 11.040959 12.202753 12.315643 11.279288 10.015951 44 H 7.088945 8.242578 8.555223 7.784562 6.554341 45 H 5.413273 6.510763 6.810487 6.097344 4.912094 46 H 6.457257 7.444843 7.323636 6.168255 4.937944 47 H 6.777353 7.933155 8.086318 7.122070 5.809963 48 H 7.837642 8.941640 8.944146 7.835780 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649890 6.484471 7.252519 7.258348 33 H 3.142394 3.628078 4.034494 4.052566 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041300 4.089314 36 H 7.308602 8.324099 9.605186 10.027075 9.207997 37 H 8.336851 9.153569 10.518954 11.155265 10.503650 38 H 10.057949 10.648556 12.032159 12.851693 12.376176 39 H 8.168850 8.220422 9.508635 10.633634 10.601878 40 H 5.918535 6.160977 7.501511 8.502983 8.335540 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460244 4.489879 5.708542 6.125554 5.417830 46 H 3.319329 3.650754 4.733168 5.439837 5.223305 47 H 4.010575 4.727224 5.639676 5.964330 5.413316 48 H 2.673698 3.195871 3.932201 4.244267 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949118 4.921877 0.000000 35 H 2.822894 7.125382 4.809200 3.502663 0.000000 36 H 7.853025 8.730475 8.587313 5.259499 5.208006 37 H 9.127638 8.313550 9.264182 5.654057 6.806380 38 H 11.028598 9.041833 10.877317 7.036112 8.933875 39 H 9.453480 7.321724 9.464027 5.025918 8.083236 40 H 7.140020 6.421457 7.561704 2.777091 5.630790 41 H 3.363077 5.298593 4.172477 3.177007 4.518752 42 H 3.383904 8.037453 4.816939 6.932150 6.048100 43 H 2.131886 8.047882 4.133101 6.555889 4.557096 44 H 2.787653 5.156052 2.701682 3.637423 2.575943 45 H 4.093570 4.586325 3.795194 2.552128 3.022843 46 H 4.244911 7.387749 6.231197 2.675521 3.059591 47 H 4.434742 8.578287 6.847059 3.910612 2.518632 48 H 3.076737 7.890723 5.746368 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829818 10.121379 7.384030 5.482506 42 H 11.088498 12.237656 13.923280 11.611187 9.522258 43 H 9.710567 11.139572 13.116398 11.558330 9.249063 44 H 6.064583 7.097565 9.047559 8.299453 6.114794 45 H 4.854276 5.511625 7.327032 6.669252 4.602865 46 H 5.806705 6.889497 8.470145 6.394101 4.056550 47 H 5.354190 6.961434 8.863249 7.540299 5.150454 48 H 6.693279 8.112035 9.929974 8.103317 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771510 0.000000 46 H 3.491728 6.394765 6.057133 4.763916 4.402879 47 H 4.895605 6.878813 5.992313 4.923311 4.823437 48 H 3.557416 5.140405 4.555965 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991042985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2267 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2068 700. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000019 -0.000000580 -0.000000585 2 9 0.000000148 0.000000005 0.000000039 3 9 0.000000576 0.000000881 0.000000410 4 8 0.000000008 0.000000138 0.000000157 5 7 -0.000000213 -0.000000024 0.000000274 6 7 -0.000000330 0.000000206 0.000000512 7 7 -0.000000431 0.000000188 0.000000726 8 7 0.000000014 -0.000000241 -0.000000192 9 7 -0.000000423 -0.000000340 -0.000000064 10 6 -0.000000297 0.000000301 0.000000823 11 6 -0.000000281 0.000000536 0.000000645 12 6 -0.000000200 -0.000000096 0.000000149 13 6 0.000000187 0.000000128 -0.000000098 14 6 0.000000234 -0.000000049 -0.000000204 15 6 0.000000475 0.000000085 -0.000000347 16 6 -0.000000045 -0.000000178 -0.000000381 17 6 -0.000000233 -0.000000534 -0.000000397 18 6 -0.000000114 -0.000000415 -0.000000353 19 6 -0.000000314 -0.000000459 -0.000000003 20 6 -0.000000157 -0.000000425 -0.000000256 21 6 -0.000000374 -0.000000561 -0.000000388 22 6 -0.000000322 -0.000000595 -0.000000294 23 6 -0.000000326 -0.000000345 -0.000000158 24 6 -0.000000178 -0.000000194 -0.000000040 25 6 -0.000000198 -0.000000169 -0.000000115 26 6 0.000000127 0.000000331 0.000000070 27 6 0.000000377 0.000000503 0.000000190 28 6 0.000000559 0.000000615 0.000000203 29 6 0.000000523 0.000000624 0.000000237 30 6 0.000000369 0.000000369 0.000000125 31 6 0.000000246 0.000000224 0.000000108 32 1 -0.000000446 0.000000328 0.000000861 33 1 -0.000000180 0.000000238 0.000000517 34 1 0.000000121 0.000000075 0.000000065 35 1 0.000000132 -0.000000060 -0.000000357 36 1 -0.000000279 -0.000000742 -0.000000561 37 1 -0.000000501 -0.000000676 -0.000000402 38 1 -0.000000546 -0.000000717 -0.000000276 39 1 -0.000000054 -0.000000049 -0.000000002 40 1 0.000000030 -0.000000042 -0.000000179 41 1 0.000000379 0.000000545 0.000000217 42 1 0.000000602 0.000000736 0.000000272 43 1 0.000000349 0.000000358 0.000000075 44 1 -0.000000210 0.000000013 0.000000027 45 1 -0.000000255 -0.000000171 0.000000176 46 1 0.000000455 0.000000132 -0.000000340 47 1 0.000000439 -0.000000085 -0.000000557 48 1 0.000000538 0.000000188 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000363 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 0.000000049 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 14 107 DE= -2.05D-11 DEPred=-3.65D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00186 0.00278 0.00331 0.00387 0.00773 Eigenvalues --- 0.01016 0.01073 0.01403 0.01465 0.01655 Eigenvalues --- 0.01828 0.01941 0.02018 0.02124 0.02140 Eigenvalues --- 0.02178 0.02191 0.02222 0.02229 0.02231 Eigenvalues --- 0.02237 0.02247 0.02252 0.02264 0.02275 Eigenvalues --- 0.02287 0.02301 0.02317 0.02342 0.02493 Eigenvalues --- 0.02528 0.02760 0.03102 0.03327 0.03677 Eigenvalues --- 0.04209 0.04767 0.04899 0.05130 0.05438 Eigenvalues --- 0.05588 0.05661 0.06005 0.06586 0.06755 Eigenvalues --- 0.07341 0.08266 0.09000 0.09493 0.12666 Eigenvalues --- 0.15469 0.15707 0.15868 0.15949 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16025 0.16059 0.16792 0.17395 0.17685 Eigenvalues --- 0.19091 0.19700 0.21293 0.21984 0.22051 Eigenvalues --- 0.22602 0.23107 0.23296 0.23595 0.23796 Eigenvalues --- 0.24007 0.24647 0.24933 0.24991 0.25126 Eigenvalues --- 0.25348 0.25390 0.25841 0.26512 0.26570 Eigenvalues --- 0.28034 0.29117 0.29545 0.30418 0.31190 Eigenvalues --- 0.32828 0.33956 0.34347 0.34594 0.34616 Eigenvalues --- 0.34736 0.34953 0.35106 0.35287 0.35472 Eigenvalues --- 0.35533 0.35560 0.35584 0.35600 0.35657 Eigenvalues --- 0.35851 0.35990 0.36089 0.36399 0.37637 Eigenvalues --- 0.39146 0.40115 0.40562 0.42514 0.42857 Eigenvalues --- 0.43438 0.44564 0.45838 0.46105 0.46757 Eigenvalues --- 0.47194 0.47265 0.47501 0.47867 0.48228 Eigenvalues --- 0.48447 0.49008 0.50300 0.52185 0.52340 Eigenvalues --- 0.53184 0.53984 0.55632 0.59650 0.62987 Eigenvalues --- 0.66507 0.99733 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.72926187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85048 0.14952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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3.13946 D97 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 0.00000 0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.331028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928277 6.666313 2 9 0 -2.012123 10.806872 2.820633 3 9 0 2.347922 9.408348 -0.072980 4 8 0 1.087456 8.426222 4.446918 5 7 0 1.127608 11.186074 5.097257 6 7 0 2.117637 10.906753 5.974748 7 7 0 2.737446 12.579357 4.591095 8 7 0 -0.487015 7.382616 6.488843 9 7 0 3.761075 4.252793 12.000356 10 6 0 3.055615 11.765426 5.631113 11 6 0 1.519817 12.182354 4.282821 12 6 0 -0.105035 10.428597 5.106129 13 6 0 -0.056473 9.192655 4.168624 14 6 0 -1.346581 8.331815 4.367058 15 6 0 -1.353537 7.107232 3.441431 16 6 0 -1.470725 7.876730 5.798016 17 6 0 -2.190359 7.236004 8.031300 18 6 0 -0.870747 7.018995 7.765150 19 6 0 2.981809 4.724018 11.286732 20 6 0 0.123779 6.437850 8.684453 21 6 0 -0.112252 6.381129 10.061845 22 6 0 0.818503 5.818566 10.917106 23 6 0 2.013411 5.306776 10.403152 24 6 0 2.264231 5.366834 9.030211 25 6 0 1.324734 5.928576 8.182372 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168248 9.311370 1.951942 28 6 0 1.265854 9.754699 0.644582 29 6 0 0.293960 10.539147 0.050135 30 6 0 -0.818774 10.888941 0.804418 31 6 0 -0.913280 10.444065 2.109440 32 1 0 4.001395 11.812057 6.152076 33 1 0 0.892615 12.581556 3.498822 34 1 0 0.947409 8.008158 5.317032 35 1 0 -2.208155 8.960412 4.132009 36 1 0 -2.740282 7.011968 8.932399 37 1 0 -1.024511 6.795764 10.475517 38 1 0 0.629842 5.780418 11.983604 39 1 0 3.192057 4.971360 8.633551 40 1 0 1.514444 5.970907 7.117127 41 1 0 1.950686 8.702578 2.383673 42 1 0 0.410663 10.865269 -0.976102 43 1 0 -1.614030 11.500584 0.395481 44 1 0 -0.926983 11.085917 4.822156 45 1 0 -0.255370 10.104995 6.135540 46 1 0 -0.463345 6.500799 3.615251 47 1 0 -2.237221 6.493057 3.627214 48 1 0 -1.365153 7.414049 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467674 3.896758 5.601859 2.835725 0.000000 6 N 5.938917 5.197435 6.234842 3.090076 1.352097 7 N 7.652166 5.369790 5.653373 4.471218 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360025 9 N 9.344392 12.670954 13.203870 9.034388 10.132043 10 C 7.221311 5.873635 6.212353 4.052931 2.082753 11 C 6.630943 4.062579 5.230093 3.784493 1.345253 12 C 4.112749 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875560 2.437176 3.847284 15 C 3.701179 3.808735 5.598840 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265461 17 C 1.719293 6.319329 9.539100 5.000849 5.934692 18 C 2.540949 6.332377 8.803699 4.101891 5.336256 19 C 8.190420 11.559208 12.303975 8.004869 9.138152 20 C 3.986013 7.618058 9.511219 4.779016 6.035004 21 C 4.702220 8.696658 10.859613 6.095007 7.019393 22 C 6.074580 9.922123 11.662232 6.981084 7.923152 23 C 6.760693 10.195616 11.255405 6.787124 7.968897 24 C 6.291610 9.297316 9.960368 5.634823 7.115026 25 C 4.977279 7.980015 9.017015 4.499795 6.099023 26 C 5.267774 2.371651 3.619395 2.356385 3.024314 27 C 6.426003 3.620209 2.345494 2.648570 3.661854 28 C 7.587517 4.072764 1.343772 4.031679 4.679131 29 C 7.827369 3.614604 2.347897 4.942246 5.156251 30 C 6.911644 2.344343 3.604156 4.792339 4.722834 31 C 5.598160 1.358265 4.058460 3.679462 3.693623 32 H 7.999961 6.947756 6.874817 4.781473 3.124604 33 H 6.828907 3.470871 4.994490 4.266573 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230850 10.617406 6.063928 6.862365 37 H 4.426257 8.698369 11.378475 6.592633 7.268571 38 H 6.772887 10.779854 12.707277 8.000707 8.768732 39 H 7.115425 9.743034 9.808318 5.821796 7.442445 40 H 4.917059 7.367705 8.013009 3.652520 5.606021 41 H 6.571878 4.508087 2.586707 2.253557 3.769450 42 H 8.859231 4.504276 2.586739 5.984659 6.123938 43 H 7.343927 2.553640 4.504882 5.758808 5.451807 44 H 4.190517 2.293793 6.123854 3.357491 2.075345 45 H 3.522619 3.816729 6.768173 2.733661 2.039459 46 H 4.200986 4.644610 5.473583 2.608430 5.165199 47 H 3.440683 4.394343 6.573728 3.932242 5.958819 48 H 4.593708 3.480175 4.883789 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403493 0.000000 9 N 9.126008 11.192705 7.630127 0.000000 10 C 1.317273 1.358438 5.700435 9.874441 0.000000 11 C 2.201627 1.317294 5.650787 11.289885 2.085760 12 C 2.433804 3.601489 3.366869 10.030839 3.471661 13 C 3.305597 4.410694 2.974058 10.015585 4.294546 14 C 4.606058 5.896701 2.478266 10.049568 5.724234 15 C 5.736122 6.928349 3.180160 10.371223 6.777470 16 C 4.699852 6.424956 1.299644 8.886713 5.969721 17 C 6.021847 8.041748 2.302618 7.750647 7.334631 18 C 5.220215 7.349239 1.381459 6.858762 6.519129 19 C 8.196961 10.324612 6.490040 1.156965 9.031772 20 C 5.593662 7.829747 2.467054 5.385129 6.804529 21 C 6.492922 8.744594 3.729580 4.826003 7.658814 22 C 7.211401 9.455637 4.874438 3.504826 8.265080 23 C 7.140124 9.337809 5.087540 2.591576 8.097698 24 C 6.328353 8.482345 4.253385 3.507619 7.288494 25 C 5.503140 7.689338 2.874840 4.829183 6.601038 26 C 4.050949 4.386438 4.434768 11.359017 4.682197 27 C 4.430526 4.484112 5.200333 11.544807 4.808415 28 C 5.519369 5.071414 6.546351 12.862764 5.666724 29 C 6.209828 5.545574 7.213222 13.940836 6.346480 30 C 5.946019 5.462887 6.687083 13.797192 6.251088 31 C 4.933674 4.903660 5.360350 12.570269 5.468117 32 H 2.097515 2.150111 6.314997 9.560471 1.080776 33 H 3.230457 2.143937 6.154070 12.242239 3.145044 34 H 3.194351 4.962568 1.954998 8.166167 4.319751 35 H 5.088851 6.145445 3.317594 10.940944 6.150015 36 H 6.893216 8.935785 3.344482 7.700199 8.190621 37 H 6.857861 9.068004 4.065325 5.629713 8.050666 38 H 8.037362 10.262395 5.831535 3.484041 9.058633 39 H 6.591851 8.627268 4.893822 3.489340 7.429171 40 H 5.102102 7.179706 2.528537 5.643155 6.177370 41 H 4.216880 4.530025 4.953494 10.749822 4.598671 42 H 7.157499 6.272615 8.286139 14.944516 7.173656 43 H 6.738412 6.140217 7.440221 14.700182 7.020511 44 H 3.260410 3.963810 4.084833 10.963395 4.120343 45 H 2.509946 4.179082 2.754965 9.207397 3.738195 46 H 5.625044 6.938747 3.005943 9.654494 6.645531 47 H 6.629964 7.919561 3.470369 10.540771 7.734831 48 H 6.094976 6.952541 4.187811 11.337942 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481804 17 C 7.230690 4.806023 4.827237 3.916559 4.667307 18 C 6.670958 4.391139 4.280519 3.673819 4.351484 19 C 10.335325 8.959390 8.936853 8.923735 9.274895 20 C 7.370387 5.364962 5.292839 4.938518 5.488152 21 C 8.349549 6.398529 6.529766 6.144863 6.774798 22 C 9.219728 7.474809 7.595530 7.342148 7.890763 23 C 9.218224 7.666767 7.632419 7.541541 7.939996 24 C 8.339255 6.828857 6.607390 6.601066 6.881256 25 C 7.372536 5.635397 5.354635 5.241002 5.571255 26 C 3.312727 2.514789 1.525449 2.537097 3.000093 27 C 3.714721 3.580272 2.535294 3.621695 3.665542 28 C 4.381186 4.715812 3.805695 4.765107 4.657537 29 C 4.703030 5.072918 4.347160 5.118546 5.098351 30 C 4.386481 4.384753 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866003 3.582465 4.881406 5.917492 34 H 4.338335 2.647762 1.931232 2.503916 3.102241 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154747 5.766994 5.886576 4.952447 5.664174 37 H 8.592930 6.547766 6.816090 6.306858 7.048662 38 H 10.053800 8.333383 8.555016 8.272100 8.869213 39 H 8.586248 7.286629 6.950385 7.077772 7.223744 40 H 6.827546 5.151487 4.641240 4.617599 4.798675 41 H 3.987638 3.823205 2.730369 3.865650 3.818621 42 H 5.533643 6.119654 5.429922 6.168926 6.062165 43 H 5.039566 5.061268 4.689257 5.087834 5.352309 44 H 2.734938 1.090096 2.183880 2.822810 4.232999 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054639 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884425 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028606 2.501398 3.717469 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767873 10.308127 6.777408 27 C 4.880026 7.248861 6.573117 10.557988 7.394236 28 C 6.129724 8.535387 7.921593 11.895697 8.771849 29 C 6.575767 8.987858 8.559759 12.934503 9.560389 30 C 5.868090 8.212979 7.964357 12.740864 9.099207 31 C 4.528527 6.855000 6.612109 11.494057 7.768916 32 H 6.749538 7.925249 7.022338 8.811614 7.094430 33 H 5.745177 7.656567 7.228630 11.258648 8.076323 34 H 2.469006 4.220079 3.205841 7.110673 3.805752 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821474 2.743576 2.723888 4.582663 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305175 9.805947 6.940202 42 H 7.639349 10.053366 9.635628 13.953596 10.630647 43 H 6.506938 8.764961 8.657317 13.625818 9.867031 44 H 3.398064 5.168806 5.020382 9.876394 6.134000 45 H 2.560503 3.945783 3.543687 8.122131 4.482037 46 H 2.769921 4.798395 4.201924 8.595211 5.103478 47 H 2.685973 4.466558 4.389349 9.435888 5.581491 48 H 3.436685 5.699907 5.408051 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082729 9.042481 7.942122 6.732808 27 C 8.717598 9.627885 9.390103 8.176946 7.091265 28 C 10.097771 11.009906 10.750467 9.516769 8.453458 29 C 10.848431 11.859600 11.726858 10.548771 9.404953 30 C 10.320829 11.430479 11.459387 10.376043 9.145166 31 C 8.966039 10.097986 10.185427 9.152701 7.891696 32 H 7.855150 8.292060 8.021372 7.269272 6.775100 33 H 9.084510 10.038649 10.091996 9.194009 8.147669 34 H 5.126729 6.014296 5.856828 4.743238 3.560506 35 H 6.797680 8.066561 8.396304 7.543767 6.170800 36 H 2.929189 4.245966 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282461 9.078483 8.709044 7.443249 6.458468 42 H 11.925486 12.926096 12.765307 11.566970 10.444334 43 H 11.040958 12.202752 12.315643 11.279289 10.015951 44 H 7.088946 8.242580 8.555227 7.784567 6.554346 45 H 5.413274 6.510765 6.810491 6.097350 4.912100 46 H 6.457256 7.444842 7.323634 6.168253 4.937941 47 H 6.777352 7.933153 8.086315 7.122066 5.809960 48 H 7.837641 8.941639 8.944145 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656160 5.649893 6.484473 7.252521 7.258348 33 H 3.142391 3.628075 4.034490 4.052562 3.612978 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308602 8.324100 9.605186 10.027075 9.207996 37 H 8.336849 9.153568 10.518952 11.155263 10.503647 38 H 10.057948 10.648556 12.032158 12.851693 12.376175 39 H 8.168852 8.220425 9.508639 10.633638 10.601880 40 H 5.918537 6.160980 7.501514 8.502986 8.335542 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972045 4.902326 4.955991 4.024019 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319327 3.650753 4.733167 5.439836 5.223304 47 H 4.010574 4.727224 5.639675 5.964329 5.413315 48 H 2.673697 3.195870 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509097 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949119 4.921876 0.000000 35 H 2.822892 7.125381 4.809197 3.502664 0.000000 36 H 7.853025 8.730479 8.587316 5.259500 5.208006 37 H 9.127636 8.313548 9.264180 5.654055 6.806380 38 H 11.028597 9.041834 10.877318 7.036110 8.933875 39 H 9.453482 7.321740 9.464035 5.025921 8.083236 40 H 7.140022 6.421470 7.561711 2.777095 5.630791 41 H 3.363077 5.298597 4.172474 3.177008 4.518752 42 H 3.383904 8.037455 4.816935 6.932151 6.048098 43 H 2.131886 8.047882 4.133098 6.555889 4.557094 44 H 2.787650 5.156052 2.701682 3.637424 2.575941 45 H 4.093568 4.586326 3.795195 2.552128 3.022842 46 H 4.244910 7.387750 6.231195 2.675522 3.059591 47 H 4.434741 8.578289 6.847057 3.910613 2.518632 48 H 3.076737 7.890724 5.746365 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317721 0.000000 38 H 4.710022 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829818 10.121379 7.384034 5.482510 42 H 11.088497 12.237654 13.923280 11.611190 9.522261 43 H 9.710565 11.139569 13.116396 11.558332 9.249064 44 H 6.064586 7.097564 9.047561 8.299459 6.114800 45 H 4.854279 5.511623 7.327033 6.669259 4.602872 46 H 5.806703 6.889497 8.470144 6.394098 4.056546 47 H 5.354188 6.961434 8.863248 7.540294 5.150449 48 H 6.693278 8.112035 9.929973 8.103314 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491727 6.394764 6.057132 4.763915 4.402879 47 H 4.895605 6.878812 5.992311 4.923310 4.823436 48 H 3.557416 5.140403 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990451268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000494 -0.000000532 2 9 0.000000122 0.000000029 -0.000000071 3 9 0.000000598 0.000000867 0.000000405 4 8 0.000000049 0.000000236 0.000000105 5 7 -0.000000198 0.000000121 0.000000409 6 7 -0.000000295 0.000000029 0.000000534 7 7 -0.000000586 0.000000532 0.000000915 8 7 0.000000119 -0.000000318 -0.000000227 9 7 -0.000000318 -0.000000403 0.000000043 10 6 -0.000000358 0.000000139 0.000000595 11 6 -0.000000022 0.000000383 0.000000432 12 6 -0.000000274 0.000000018 0.000000227 13 6 0.000000232 0.000000061 -0.000000034 14 6 0.000000114 -0.000000094 -0.000000215 15 6 0.000000488 0.000000029 -0.000000406 16 6 -0.000000174 -0.000000119 -0.000000411 17 6 -0.000000207 -0.000000554 -0.000000449 18 6 -0.000000178 -0.000000425 -0.000000263 19 6 -0.000000573 -0.000000256 -0.000000269 20 6 -0.000000193 -0.000000406 -0.000000289 21 6 -0.000000386 -0.000000580 -0.000000290 22 6 -0.000000316 -0.000000676 -0.000000253 23 6 -0.000000247 -0.000000394 -0.000000125 24 6 -0.000000091 -0.000000175 0.000000045 25 6 -0.000000098 -0.000000203 -0.000000131 26 6 0.000000233 0.000000310 0.000000059 27 6 0.000000321 0.000000519 0.000000221 28 6 0.000000615 0.000000612 0.000000185 29 6 0.000000462 0.000000626 0.000000271 30 6 0.000000342 0.000000411 0.000000115 31 6 0.000000229 0.000000236 0.000000104 32 1 -0.000000464 0.000000304 0.000000858 33 1 -0.000000181 0.000000237 0.000000583 34 1 0.000000058 0.000000086 0.000000009 35 1 0.000000165 -0.000000146 -0.000000293 36 1 -0.000000281 -0.000000725 -0.000000558 37 1 -0.000000514 -0.000000730 -0.000000405 38 1 -0.000000584 -0.000000734 -0.000000310 39 1 -0.000000057 0.000000001 -0.000000015 40 1 0.000000055 -0.000000015 -0.000000158 41 1 0.000000393 0.000000514 0.000000229 42 1 0.000000610 0.000000744 0.000000257 43 1 0.000000362 0.000000362 0.000000070 44 1 -0.000000173 -0.000000060 0.000000131 45 1 -0.000000244 -0.000000141 0.000000135 46 1 0.000000445 0.000000122 -0.000000341 47 1 0.000000451 -0.000000065 -0.000000567 48 1 0.000000524 0.000000185 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000366 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 0.000000057 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 14 108 DE= -1.23D-11 DEPred=-2.33D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00252 0.00312 0.00350 0.00787 Eigenvalues --- 0.01014 0.01093 0.01434 0.01587 0.01673 Eigenvalues --- 0.01828 0.01944 0.02026 0.02124 0.02138 Eigenvalues --- 0.02177 0.02191 0.02221 0.02227 0.02231 Eigenvalues --- 0.02238 0.02247 0.02254 0.02264 0.02276 Eigenvalues --- 0.02293 0.02301 0.02322 0.02343 0.02502 Eigenvalues --- 0.02542 0.02791 0.03105 0.03327 0.03680 Eigenvalues --- 0.04346 0.04795 0.05033 0.05161 0.05459 Eigenvalues --- 0.05579 0.05673 0.06023 0.06570 0.06907 Eigenvalues --- 0.07336 0.08280 0.09063 0.09557 0.12759 Eigenvalues --- 0.15570 0.15706 0.15866 0.15985 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16066 0.16833 0.17430 0.17674 Eigenvalues --- 0.19277 0.19594 0.21295 0.22030 0.22290 Eigenvalues --- 0.22709 0.23121 0.23372 0.23616 0.23767 Eigenvalues --- 0.24091 0.24647 0.24959 0.24988 0.25136 Eigenvalues --- 0.25366 0.25609 0.25851 0.26582 0.26950 Eigenvalues --- 0.28186 0.29111 0.29544 0.30491 0.31199 Eigenvalues --- 0.32876 0.34069 0.34309 0.34603 0.34722 Eigenvalues --- 0.34737 0.34956 0.35100 0.35247 0.35478 Eigenvalues --- 0.35533 0.35568 0.35589 0.35602 0.35655 Eigenvalues --- 0.35865 0.36004 0.36092 0.36352 0.37814 Eigenvalues --- 0.39503 0.40205 0.40716 0.42617 0.42865 Eigenvalues --- 0.43452 0.44673 0.46100 0.46236 0.46758 Eigenvalues --- 0.47145 0.47270 0.47425 0.47910 0.48220 Eigenvalues --- 0.48503 0.49146 0.50409 0.51995 0.52432 Eigenvalues --- 0.53136 0.54008 0.55635 0.59737 0.63048 Eigenvalues --- 0.66757 0.99996 1.30183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.50549901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26985 0.73015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 -0.00000 0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64148 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11105 A44 2.24350 -0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 -0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A57 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A58 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 -0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 -0.00000 0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 -0.00000 0.00000 2.13562 A68 2.04265 0.00000 -0.00000 0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 0.00000 2.09199 A70 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 -0.00000 0.00000 -0.00000 2.10192 A72 2.06994 0.00000 -0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 0.00000 2.07428 A74 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 0.00000 2.06270 A76 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 -0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 -0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 0.00000 2.07893 A82 2.05305 0.00000 -0.00000 0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 -0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 -0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 -0.00000 0.00000 0.00000 0.00000 1.22824 D6 -0.88294 -0.00000 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-0.00022 D116 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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=-4.244617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928286 6.666315 2 9 0 -2.012122 10.806871 2.820635 3 9 0 2.347924 9.408351 -0.072979 4 8 0 1.087458 8.426220 4.446918 5 7 0 1.127607 11.186076 5.097254 6 7 0 2.117642 10.906754 5.974737 7 7 0 2.737435 12.579370 4.591091 8 7 0 -0.487015 7.382612 6.488842 9 7 0 3.761071 4.252786 12.000357 10 6 0 3.055615 11.765434 5.631102 11 6 0 1.519806 12.182362 4.282822 12 6 0 -0.105033 10.428595 5.106131 13 6 0 -0.056472 9.192653 4.168624 14 6 0 -1.346579 8.331813 4.367058 15 6 0 -1.353532 7.107229 3.441432 16 6 0 -1.470723 7.876729 5.798016 17 6 0 -2.190357 7.236013 8.031303 18 6 0 -0.870746 7.018996 7.765151 19 6 0 2.981805 4.724012 11.286732 20 6 0 0.123779 6.437849 8.684454 21 6 0 -0.112253 6.381129 10.061846 22 6 0 0.818502 5.818564 10.917107 23 6 0 2.013409 5.306771 10.403153 24 6 0 2.264227 5.366827 9.030211 25 6 0 1.324731 5.928571 8.182372 26 6 0 0.058018 9.654069 2.719148 27 6 0 1.168250 9.311370 1.951942 28 6 0 1.265856 9.754700 0.644583 29 6 0 0.293962 10.539149 0.050136 30 6 0 -0.818773 10.888942 0.804419 31 6 0 -0.913278 10.444065 2.109441 32 1 0 4.001398 11.812066 6.152059 33 1 0 0.892598 12.581565 3.498829 34 1 0 0.947410 8.008154 5.317031 35 1 0 -2.208153 8.960409 4.132007 36 1 0 -2.740280 7.011983 8.932404 37 1 0 -1.024510 6.795767 10.475519 38 1 0 0.629841 5.780418 11.983605 39 1 0 3.192053 4.971351 8.633551 40 1 0 1.514440 5.970901 7.117127 41 1 0 1.950688 8.702578 2.383673 42 1 0 0.410665 10.865271 -0.976101 43 1 0 -1.614029 11.500584 0.395483 44 1 0 -0.926984 11.085912 4.822161 45 1 0 -0.255363 10.104991 6.135542 46 1 0 -0.463341 6.500796 3.615254 47 1 0 -2.237217 6.493053 3.627213 48 1 0 -1.365146 7.414045 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794041 0.000000 5 N 5.467668 3.896754 5.601856 2.835727 0.000000 6 N 5.938916 5.197431 6.234831 3.090074 1.352097 7 N 7.652159 5.369782 5.653374 4.471226 2.188382 8 N 2.551974 5.244735 7.429536 2.781643 4.360030 9 N 9.344392 12.670954 13.203874 9.034390 10.132051 10 C 7.221309 5.873629 6.212343 4.052935 2.082753 11 C 6.630933 4.062571 5.230098 3.784502 1.345253 12 C 4.112740 3.000595 5.820745 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701184 3.808738 5.598842 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944775 4.265462 17 C 1.719293 6.319324 9.539101 5.000848 5.934689 18 C 2.540948 6.332376 8.803701 4.101892 5.336258 19 C 8.190420 11.559208 12.303979 8.004871 9.138159 20 C 3.986013 7.618057 9.511222 4.779017 6.035008 21 C 4.702220 8.696656 10.859614 6.095007 7.019397 22 C 6.074579 9.922122 11.662234 6.981085 7.923157 23 C 6.760693 10.195616 11.255408 6.787126 7.968904 24 C 6.291610 9.297316 9.960372 5.634825 7.115034 25 C 4.977279 7.980015 9.017019 4.499797 6.099030 26 C 5.267772 2.371651 3.619395 2.356385 3.024311 27 C 6.426002 3.620209 2.345494 2.648570 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679127 29 C 7.827367 3.614604 2.347897 4.942246 5.156247 30 C 6.911640 2.344343 3.604156 4.792339 4.722830 31 C 5.598156 1.358265 4.058460 3.679462 3.693619 32 H 7.999961 6.947750 6.874804 4.781475 3.124604 33 H 6.828893 3.470862 4.994505 4.266584 2.134850 34 H 4.147481 4.777410 5.742317 0.975443 3.190605 35 H 2.841473 2.273224 6.216140 3.353443 4.124632 36 H 2.455448 7.230844 10.617406 6.063928 6.862359 37 H 4.426256 8.698366 11.378476 6.592633 7.268572 38 H 6.772887 10.779853 12.707279 8.000708 8.768736 39 H 7.115425 9.743035 9.808323 5.821798 7.442455 40 H 4.917059 7.367706 8.013013 3.652523 5.606030 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859229 4.504276 2.586739 5.984659 6.123933 43 H 7.343923 2.553640 4.504882 5.758808 5.451802 44 H 4.190502 2.293795 6.123858 3.357491 2.075345 45 H 3.522613 3.816733 6.768171 2.733658 2.039459 46 H 4.200990 4.644613 5.473587 2.608429 5.165200 47 H 3.440691 4.394344 6.573728 3.932241 5.958819 48 H 4.593713 3.480179 4.883789 3.354577 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412270 6.403502 0.000000 9 N 9.126020 11.192724 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874460 0.000000 11 C 2.201627 1.317294 5.650793 11.289898 2.085760 12 C 2.433804 3.601489 3.366870 10.030839 3.471661 13 C 3.305595 4.410697 2.974060 10.015586 4.294546 14 C 4.606060 5.896703 2.478266 10.049567 5.724235 15 C 5.736121 6.928352 3.180157 10.371220 6.777470 16 C 4.699856 6.424959 1.299644 8.886713 5.969725 17 C 6.021849 8.041745 2.302619 7.750647 7.334633 18 C 5.220222 7.349244 1.381460 6.858762 6.519137 19 C 8.196973 10.324630 6.490040 1.156965 9.031790 20 C 5.593672 7.829757 2.467054 5.385129 6.804541 21 C 6.492932 8.744602 3.729580 4.826003 7.658826 22 C 7.211412 9.455648 4.874438 3.504826 8.265094 23 C 7.140136 9.337825 5.087540 2.591576 8.097715 24 C 6.328365 8.482364 4.253384 3.507619 7.288512 25 C 5.503151 7.689354 2.874840 4.829183 6.601054 26 C 4.050943 4.386437 4.434769 11.359018 4.682192 27 C 4.430517 4.484113 5.200334 11.544810 4.808408 28 C 5.519358 5.071413 6.546353 12.862767 5.666715 29 C 6.209818 5.545569 7.213223 13.940838 6.346470 30 C 5.946011 5.462878 6.687083 13.797194 6.251078 31 C 4.933668 4.903654 5.360350 12.570270 5.468110 32 H 2.097515 2.150111 6.315009 9.560495 1.080776 33 H 3.230457 2.143937 6.154074 12.242250 3.145044 34 H 3.194355 4.962579 1.954999 8.166169 4.319759 35 H 5.088852 6.145443 3.317594 10.940945 6.150016 36 H 6.893217 8.935779 3.344482 7.700199 8.190621 37 H 6.857869 9.068009 4.065326 5.629713 8.050676 38 H 8.037373 10.262405 5.831536 3.484041 9.058647 39 H 6.591863 8.627289 4.893822 3.489340 7.429191 40 H 5.102112 7.179724 2.528536 5.643155 6.177386 41 H 4.216872 4.530031 4.953496 10.749825 4.598667 42 H 7.157488 6.272608 8.286140 14.944518 7.173644 43 H 6.738404 6.140207 7.440221 14.700183 7.020500 44 H 3.260411 3.963809 4.084829 10.963392 4.120343 45 H 2.509947 4.179081 2.754965 9.207393 3.738195 46 H 5.625043 6.938753 3.005939 9.654489 6.645533 47 H 6.629964 7.919563 3.470366 10.540768 7.734833 48 H 6.094972 6.952542 4.187809 11.337938 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975875 2.527189 1.506703 2.481804 17 C 7.230684 4.806016 4.827235 3.916559 4.667310 18 C 6.670960 4.391136 4.280518 3.673819 4.351484 19 C 10.335337 8.959390 8.936853 8.923734 9.274891 20 C 7.370392 5.364960 5.292840 4.938518 5.488150 21 C 8.349553 6.398526 6.529766 6.144863 6.774797 22 C 9.219734 7.474807 7.595530 7.342148 7.890761 23 C 9.218234 7.666767 7.632420 7.541541 7.939993 24 C 8.339268 6.828858 6.607391 6.601065 6.881253 25 C 7.372547 5.635398 5.354636 5.241001 5.571252 26 C 3.312728 2.514789 1.525449 2.537097 3.000094 27 C 3.714726 3.580272 2.535294 3.621695 3.665543 28 C 4.381189 4.715812 3.805695 4.765107 4.657539 29 C 4.703028 5.072918 4.347160 5.118546 5.098353 30 C 4.386476 4.384754 3.844005 4.416999 4.641246 31 C 3.696642 3.103812 2.557418 3.121889 3.619738 32 H 3.128812 4.457660 5.221268 6.625651 7.626157 33 H 1.080463 2.866002 3.582469 4.881407 5.917496 34 H 4.338345 2.647763 1.931232 2.503915 3.102237 35 H 4.929646 2.743647 2.164489 1.092105 2.154425 36 H 8.154739 5.766986 5.886573 4.952448 5.664178 37 H 8.592930 6.547763 6.816090 6.306858 7.048662 38 H 10.053804 8.333381 8.555016 8.272100 8.869212 39 H 8.586264 7.286630 6.950387 7.077771 7.223740 40 H 6.827559 5.151488 4.641241 4.617598 4.798671 41 H 3.987646 3.823205 2.730369 3.865650 3.818621 42 H 5.533641 6.119654 5.429922 6.168927 6.062167 43 H 5.039559 5.061268 4.689257 5.087834 5.352312 44 H 2.734936 1.090096 2.183881 2.822807 4.232999 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054644 4.216480 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767873 10.308128 6.777409 27 C 4.880026 7.248861 6.573118 10.557990 7.394238 28 C 6.129724 8.535387 7.921594 11.895699 8.771851 29 C 6.575767 8.987857 8.559759 12.934505 9.560390 30 C 5.868090 8.212977 7.964357 12.740865 9.099207 31 C 4.528526 6.854997 6.612108 11.494058 7.768915 32 H 6.749543 7.925254 7.022349 8.811638 7.094446 33 H 5.745175 7.656557 7.228628 11.258658 8.076326 34 H 2.469006 4.220078 3.205842 7.110674 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821474 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805950 6.940204 42 H 7.639349 10.053365 9.635628 13.953598 10.630648 43 H 6.506937 8.764957 8.657316 13.625819 9.867031 44 H 3.398058 5.168793 5.020374 9.876390 6.133995 45 H 2.560503 3.945776 3.543683 8.122127 4.482034 46 H 2.769921 4.798398 4.201923 8.595207 5.103475 47 H 2.685974 4.466564 4.389349 9.435885 5.581490 48 H 3.436685 5.699910 5.408051 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082729 9.042482 7.942124 6.732810 27 C 8.717599 9.627887 9.390105 8.176949 7.091268 28 C 10.097772 11.009907 10.750470 9.516772 8.453461 29 C 10.848432 11.859600 11.726859 10.548773 9.404955 30 C 10.320828 11.430479 11.459388 10.376045 9.145168 31 C 8.966038 10.097985 10.185428 9.152702 7.891697 32 H 7.855166 8.292079 8.021394 7.269294 6.775119 33 H 9.084510 10.038652 10.092004 9.194020 8.147678 34 H 5.126730 6.014297 5.856830 4.743240 3.560508 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929188 4.245966 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282463 9.078484 8.709047 7.443253 6.458472 42 H 11.925486 12.926096 12.765309 11.566973 10.444336 43 H 11.040957 12.202751 12.315644 11.279290 10.015952 44 H 7.088939 8.242575 8.555223 7.784565 6.554343 45 H 5.413270 6.510761 6.810487 6.097347 4.912097 46 H 6.457254 7.444839 7.323630 6.168248 4.937936 47 H 6.777352 7.933152 8.086312 7.122063 5.809956 48 H 7.837639 8.941637 8.944142 7.835774 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649884 6.484461 7.252507 7.258337 33 H 3.142397 3.628087 4.034502 4.052568 3.612978 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034346 4.986157 5.041296 4.089310 36 H 7.308600 8.324099 9.605186 10.027073 9.207993 37 H 8.336848 9.153568 10.518952 11.155262 10.503646 38 H 10.057948 10.648557 12.032159 12.851693 12.376174 39 H 8.168855 8.220429 9.508642 10.633641 10.601883 40 H 5.918540 6.160984 7.501517 8.502989 8.335544 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024023 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650757 4.733171 5.439841 5.223309 47 H 4.010574 4.727224 5.639677 5.964331 5.413316 48 H 2.673698 3.195869 3.932200 4.244268 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436717 4.949127 4.921885 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853021 8.730483 8.587304 5.259499 5.208006 37 H 9.127634 8.313562 9.264176 5.654056 6.806381 38 H 11.028596 9.041853 10.877319 7.036112 8.933876 39 H 9.453484 7.321764 9.464049 5.025923 8.083236 40 H 7.140023 6.421489 7.561723 2.777097 5.630790 41 H 3.363077 5.298590 4.172490 3.177008 4.518751 42 H 3.383904 8.037440 4.816940 6.932151 6.048096 43 H 2.131886 8.047870 4.133093 6.555889 4.557092 44 H 2.787653 5.156052 2.701679 3.637423 2.575940 45 H 4.093570 4.586326 3.795193 2.552126 3.022848 46 H 4.244913 7.387751 6.231203 2.675517 3.059591 47 H 4.434743 8.578290 6.847058 3.910610 2.518632 48 H 3.076740 7.890721 5.746369 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710021 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829819 10.121381 7.384038 5.482514 42 H 11.088496 12.237654 13.923280 11.611194 9.522264 43 H 9.710561 11.139567 13.116396 11.558334 9.249066 44 H 6.064572 7.097556 9.047554 8.299459 6.114798 45 H 4.854271 5.511619 7.327029 6.669256 4.602870 46 H 5.806707 6.889496 8.470141 6.394092 4.056541 47 H 5.354195 6.961435 8.863247 7.540290 5.150444 48 H 6.693282 8.112035 9.929971 8.103309 5.716659 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498830 0.000000 45 H 4.572739 7.183110 6.061513 1.771511 0.000000 46 H 3.491730 6.394769 6.057136 4.763915 4.402877 47 H 4.895605 6.878813 5.992313 4.923308 4.823438 48 H 3.557413 5.140406 4.555968 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990076068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.55D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000515 -0.000000513 2 9 0.000000075 0.000000050 -0.000000027 3 9 0.000000624 0.000000852 0.000000382 4 8 0.000000110 0.000000163 0.000000117 5 7 -0.000000183 -0.000000045 0.000000518 6 7 -0.000000509 0.000000239 0.000000379 7 7 -0.000000196 0.000000416 0.000000822 8 7 0.000000025 -0.000000165 -0.000000206 9 7 -0.000000416 -0.000000376 -0.000000050 10 6 -0.000000381 0.000000274 0.000000695 11 6 -0.000000251 0.000000210 0.000000613 12 6 -0.000000110 0.000000081 0.000000239 13 6 0.000000116 0.000000109 0.000000007 14 6 0.000000101 -0.000000054 -0.000000282 15 6 0.000000462 0.000000025 -0.000000402 16 6 0.000000126 -0.000000261 -0.000000232 17 6 -0.000000249 -0.000000594 -0.000000448 18 6 -0.000000123 -0.000000343 -0.000000503 19 6 -0.000000284 -0.000000405 -0.000000004 20 6 -0.000000207 -0.000000408 -0.000000196 21 6 -0.000000394 -0.000000550 -0.000000283 22 6 -0.000000492 -0.000000551 -0.000000214 23 6 -0.000000324 -0.000000373 -0.000000154 24 6 -0.000000067 -0.000000216 -0.000000141 25 6 -0.000000120 -0.000000184 -0.000000218 26 6 0.000000231 0.000000287 0.000000096 27 6 0.000000342 0.000000519 0.000000211 28 6 0.000000538 0.000000651 0.000000225 29 6 0.000000475 0.000000596 0.000000264 30 6 0.000000351 0.000000406 0.000000102 31 6 0.000000297 0.000000224 0.000000044 32 1 -0.000000457 0.000000324 0.000000864 33 1 -0.000000216 0.000000289 0.000000475 34 1 0.000000080 0.000000107 0.000000023 35 1 0.000000136 -0.000000134 -0.000000286 36 1 -0.000000291 -0.000000743 -0.000000583 37 1 -0.000000463 -0.000000733 -0.000000405 38 1 -0.000000564 -0.000000728 -0.000000273 39 1 -0.000000022 -0.000000043 -0.000000023 40 1 0.000000052 -0.000000043 -0.000000127 41 1 0.000000396 0.000000519 0.000000230 42 1 0.000000599 0.000000741 0.000000267 43 1 0.000000354 0.000000363 0.000000074 44 1 -0.000000176 -0.000000065 0.000000103 45 1 -0.000000277 -0.000000146 0.000000065 46 1 0.000000452 0.000000122 -0.000000339 47 1 0.000000453 -0.000000068 -0.000000568 48 1 0.000000522 0.000000178 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000362 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 0.000000034 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 14 109 DE= 2.27D-11 DEPred=-4.24D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00252 0.00311 0.00361 0.00783 Eigenvalues --- 0.01015 0.01108 0.01432 0.01538 0.01664 Eigenvalues --- 0.01828 0.01943 0.02026 0.02124 0.02138 Eigenvalues --- 0.02177 0.02191 0.02222 0.02227 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02293 0.02301 0.02321 0.02343 0.02496 Eigenvalues --- 0.02533 0.02772 0.03098 0.03327 0.03676 Eigenvalues --- 0.04333 0.04760 0.05032 0.05132 0.05453 Eigenvalues --- 0.05583 0.05672 0.06014 0.06569 0.06834 Eigenvalues --- 0.07343 0.08276 0.09098 0.09536 0.12702 Eigenvalues --- 0.15541 0.15703 0.15862 0.15967 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16024 0.16059 0.16793 0.17357 0.17690 Eigenvalues --- 0.19188 0.19563 0.21288 0.22030 0.22273 Eigenvalues --- 0.22778 0.23143 0.23318 0.23609 0.23778 Eigenvalues --- 0.24072 0.24647 0.24945 0.24992 0.25130 Eigenvalues --- 0.25366 0.25598 0.25850 0.26555 0.26926 Eigenvalues --- 0.28044 0.29098 0.29544 0.30419 0.31202 Eigenvalues --- 0.32873 0.33963 0.34299 0.34601 0.34684 Eigenvalues --- 0.34737 0.34958 0.35079 0.35188 0.35478 Eigenvalues --- 0.35533 0.35568 0.35589 0.35603 0.35658 Eigenvalues --- 0.35855 0.35984 0.36088 0.36307 0.37709 Eigenvalues --- 0.39432 0.40162 0.40578 0.42537 0.42858 Eigenvalues --- 0.43452 0.44646 0.46067 0.46104 0.46759 Eigenvalues --- 0.47173 0.47268 0.47407 0.47824 0.48193 Eigenvalues --- 0.48479 0.49097 0.50347 0.52000 0.52439 Eigenvalues --- 0.53123 0.53991 0.55624 0.59722 0.63005 Eigenvalues --- 0.66457 0.99567 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.58404392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30029246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.058024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928269 6.666312 2 9 0 -2.012123 10.806876 2.820632 3 9 0 2.347918 9.408340 -0.072981 4 8 0 1.087453 8.426221 4.446918 5 7 0 1.127613 11.186070 5.097259 6 7 0 2.117638 10.906746 5.974753 7 7 0 2.737461 12.579342 4.591096 8 7 0 -0.487016 7.382622 6.488845 9 7 0 3.761082 4.252805 12.000355 10 6 0 3.055623 11.765412 5.631117 11 6 0 1.519831 12.182344 4.282820 12 6 0 -0.105034 10.428600 5.106128 13 6 0 -0.056476 9.192656 4.168624 14 6 0 -1.346585 8.331820 4.367060 15 6 0 -1.353547 7.107238 3.441432 16 6 0 -1.470727 7.876732 5.798017 17 6 0 -2.190363 7.235996 8.031298 18 6 0 -0.870749 7.018994 7.765150 19 6 0 2.981815 4.724028 11.286731 20 6 0 0.123779 6.437853 8.684453 21 6 0 -0.112263 6.381108 10.061842 22 6 0 0.818495 5.818548 10.917103 23 6 0 2.013415 5.306784 10.403152 24 6 0 2.264244 5.366864 9.030213 25 6 0 1.324746 5.928603 8.182375 26 6 0 0.058014 9.654069 2.719147 27 6 0 1.168245 9.311367 1.951941 28 6 0 1.265851 9.754694 0.644581 29 6 0 0.293959 10.539143 0.050133 30 6 0 -0.818774 10.888941 0.804416 31 6 0 -0.913280 10.444067 2.109439 32 1 0 4.001402 11.812039 6.152083 33 1 0 0.892634 12.581548 3.498818 34 1 0 0.947407 8.008160 5.317034 35 1 0 -2.208158 8.960420 4.132014 36 1 0 -2.740287 7.011956 8.932395 37 1 0 -1.024531 6.795723 10.475514 38 1 0 0.629825 5.780383 11.983599 39 1 0 3.192080 4.971410 8.633555 40 1 0 1.514464 5.970952 7.117132 41 1 0 1.950682 8.702574 2.383673 42 1 0 0.410662 10.865263 -0.976104 43 1 0 -1.614029 11.500584 0.395479 44 1 0 -0.926977 11.085923 4.822152 45 1 0 -0.255373 10.104999 6.135539 46 1 0 -0.463355 6.500803 3.615248 47 1 0 -2.237232 6.493064 3.627217 48 1 0 -1.365166 7.414055 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467683 3.896763 5.601861 2.835723 0.000000 6 N 5.938922 5.197439 6.234848 3.090075 1.352097 7 N 7.652176 5.369798 5.653372 4.471211 2.188382 8 N 2.551974 5.244736 7.429532 2.781639 4.360019 9 N 9.344393 12.670953 13.203864 9.034385 10.132032 10 C 7.221317 5.873642 6.212357 4.052927 2.082753 11 C 6.630955 4.062586 5.230089 3.784487 1.345253 12 C 4.112759 3.000596 5.820745 2.422004 1.446810 13 C 4.043145 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993373 5.875561 2.437176 3.847284 15 C 3.701172 3.808732 5.598840 2.951135 5.053196 16 C 1.736481 4.212324 7.169135 2.944774 4.265461 17 C 1.719293 6.319335 9.539099 5.000849 5.934698 18 C 2.540949 6.332381 8.803697 4.101890 5.336255 19 C 8.190421 11.559208 12.303969 8.004866 9.138141 20 C 3.986013 7.618060 9.511216 4.779014 6.034999 21 C 4.702220 8.696667 10.859616 6.095013 7.019405 22 C 6.074580 9.922130 11.662234 6.981089 7.923159 23 C 6.760694 10.195616 11.255400 6.787122 7.968887 24 C 6.291611 9.297309 9.960355 5.634812 7.115000 25 C 4.977280 7.980008 9.017003 4.499782 6.098997 26 C 5.267778 2.371651 3.619395 2.356385 3.024316 27 C 6.426005 3.620209 2.345494 2.648569 3.661856 28 C 7.587519 4.072764 1.343772 4.031679 4.679133 29 C 7.827372 3.614604 2.347897 4.942245 5.156255 30 C 6.911649 2.344343 3.604156 4.792339 4.722839 31 C 5.598165 1.358265 4.058460 3.679462 3.693628 32 H 7.999965 6.947762 6.874824 4.781469 3.124604 33 H 6.828922 3.470880 4.994482 4.266566 2.134850 34 H 4.147484 4.777410 5.742316 0.975443 3.190594 35 H 2.841474 2.273225 6.216144 3.353443 4.124632 36 H 2.455448 7.230857 10.617405 6.063929 6.862372 37 H 4.426256 8.698385 11.378485 6.592645 7.268597 38 H 6.772887 10.779865 12.707283 8.000715 8.768748 39 H 7.115426 9.743022 9.808299 5.821779 7.442407 40 H 4.917061 7.367692 8.012990 3.652496 5.605979 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859234 4.504276 2.586739 5.984659 6.123943 43 H 7.343933 2.553640 4.504883 5.758808 5.451812 44 H 4.190534 2.293794 6.123851 3.357491 2.075345 45 H 3.522627 3.816727 6.768174 2.733664 2.039459 46 H 4.200980 4.644606 5.473578 2.608432 5.165198 47 H 3.440672 4.394341 6.573728 3.932243 5.958818 48 H 4.593702 3.480170 4.883792 3.354585 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412252 6.403484 0.000000 9 N 9.125991 11.192682 7.630127 0.000000 10 C 1.317273 1.358438 5.700424 9.874417 0.000000 11 C 2.201627 1.317294 5.650780 11.289869 2.085760 12 C 2.433804 3.601489 3.366868 10.030835 3.471661 13 C 3.305598 4.410692 2.974057 10.015582 4.294545 14 C 4.606057 5.896700 2.478267 10.049568 5.724232 15 C 5.736122 6.928347 3.180163 10.371229 6.777469 16 C 4.699849 6.424955 1.299644 8.886713 5.969718 17 C 6.021848 8.041753 2.302618 7.750648 7.334633 18 C 5.220210 7.349235 1.381460 6.858762 6.519123 19 C 8.196945 10.324591 6.490040 1.156965 9.031749 20 C 5.593653 7.829738 2.467054 5.385129 6.804517 21 C 6.492931 8.744603 3.729582 4.826003 7.658821 22 C 7.211405 9.455640 4.874440 3.504826 8.265082 23 C 7.140109 9.337791 5.087540 2.591576 8.097678 24 C 6.328319 8.482307 4.253383 3.507619 7.288453 25 C 5.503106 7.689302 2.874838 4.829183 6.600999 26 C 4.050953 4.386439 4.434767 11.359014 4.682200 27 C 4.430530 4.484110 5.200331 11.544803 4.808417 28 C 5.519375 5.071415 6.546349 12.862759 5.666729 29 C 6.209835 5.545580 7.213221 13.940832 6.346488 30 C 5.946025 5.462894 6.687082 13.797189 6.251096 31 C 4.933679 4.903666 5.360349 12.570267 5.468123 32 H 2.097515 2.150111 6.314985 9.560442 1.080776 33 H 3.230457 2.143937 6.154066 12.242226 3.145044 34 H 3.194344 4.962558 1.954996 8.166165 4.319741 35 H 5.088848 6.145446 3.317593 10.940944 6.150014 36 H 6.893219 8.935793 3.344482 7.700201 8.190625 37 H 6.857885 9.068032 4.065329 5.629713 8.050692 38 H 8.037376 10.262411 5.831538 3.484042 9.058647 39 H 6.591803 8.627211 4.893820 3.489341 7.429112 40 H 5.102049 7.179651 2.528533 5.643155 6.177311 41 H 4.216883 4.530018 4.953492 10.749817 4.598670 42 H 7.157507 6.272621 8.286138 14.944511 7.173665 43 H 6.738418 6.140227 7.440220 14.700179 7.020520 44 H 3.260410 3.963811 4.084835 10.963394 4.120344 45 H 2.509946 4.179083 2.754963 9.207397 3.738195 46 H 5.625044 6.938742 3.005948 9.654501 6.645528 47 H 6.629962 7.919559 3.470372 10.540776 7.734829 48 H 6.094979 6.952542 4.187815 11.337948 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381718 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892448 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975879 2.527189 1.506703 2.481804 17 C 7.230698 4.806031 4.827240 3.916559 4.667303 18 C 6.670958 4.391142 4.280520 3.673819 4.351485 19 C 10.335310 8.959387 8.936850 8.923735 9.274900 20 C 7.370381 5.364963 5.292839 4.938518 5.488154 21 C 8.349561 6.398542 6.529773 6.144866 6.774798 22 C 9.219734 7.474819 7.595535 7.342151 7.890764 23 C 9.218211 7.666765 7.632417 7.541542 7.940001 24 C 8.339224 6.828843 6.607381 6.601065 6.881264 25 C 7.372507 5.635382 5.354625 5.241000 5.571263 26 C 3.312726 2.514789 1.525449 2.537097 3.000092 27 C 3.714717 3.580271 2.535294 3.621695 3.665542 28 C 4.381184 4.715811 3.805695 4.765107 4.657536 29 C 4.703032 5.072918 4.347160 5.118546 5.098348 30 C 4.386486 4.384754 3.844005 4.416999 4.641240 31 C 3.696651 3.103812 2.557418 3.121889 3.619733 32 H 3.128812 4.457660 5.221268 6.625646 7.626156 33 H 1.080463 2.866003 3.582462 4.881407 5.917490 34 H 4.338327 2.647761 1.931232 2.503918 3.102246 35 H 4.929649 2.743644 2.164489 1.092105 2.154426 36 H 8.154757 5.767004 5.886579 4.952447 5.664168 37 H 8.592958 6.547792 6.816105 6.306863 7.048660 38 H 10.053816 8.333400 8.555025 8.272104 8.869213 39 H 8.586203 7.286605 6.950370 7.077769 7.223754 40 H 6.827499 5.151459 4.641220 4.617596 4.798687 41 H 3.987630 3.823205 2.730369 3.865650 3.818623 42 H 5.533646 6.119654 5.429922 6.168926 6.062162 43 H 5.039573 5.061268 4.689257 5.087833 5.352305 44 H 2.734939 1.090096 2.183880 2.822811 4.233000 45 H 3.301406 1.089498 2.177311 2.731744 4.177412 46 H 6.054634 4.216480 2.778102 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172934 1.092074 48 H 5.884425 4.246135 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718318 3.028604 2.501399 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767874 10.308124 6.777407 27 C 4.880026 7.248861 6.573117 10.557983 7.394234 28 C 6.129723 8.535388 7.921592 11.895692 8.771847 29 C 6.575768 8.987860 8.559759 12.934499 9.560388 30 C 5.868091 8.212983 7.964358 12.740862 9.099207 31 C 4.528528 6.855004 6.612110 11.494055 7.768916 32 H 6.749533 7.925249 7.022329 8.811587 7.094415 33 H 5.745179 7.656577 7.228632 11.258636 8.076320 34 H 2.469006 4.220079 3.205840 7.110670 3.805751 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821477 2.743573 2.723889 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684690 4.592766 2.146741 41 H 4.903652 7.155052 6.305173 9.805942 6.940199 42 H 7.639350 10.053368 9.635628 13.953592 10.630646 43 H 6.506939 8.764965 8.657319 13.625816 9.867032 44 H 3.398071 5.168820 5.020390 9.876394 6.134005 45 H 2.560504 3.945791 3.543691 8.122131 4.482040 46 H 2.769921 4.798392 4.201926 8.595219 5.103482 47 H 2.685971 4.466551 4.389347 9.435894 5.581492 48 H 3.436685 5.699903 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082734 9.042479 7.942112 6.732798 27 C 8.717603 9.627889 9.390099 8.176934 7.091254 28 C 10.097776 11.009909 10.750463 9.516757 8.453447 29 C 10.848437 11.859604 11.726855 10.548760 9.404943 30 C 10.320836 11.430485 11.459385 10.376034 9.145157 31 C 8.966046 10.097991 10.185426 9.152692 7.891687 32 H 7.855155 8.292059 8.021348 7.269225 6.775056 33 H 9.084523 10.038657 10.091986 9.193983 8.147644 34 H 5.126734 6.014300 5.856826 4.743228 3.560494 35 H 6.797682 8.066562 8.396303 7.543764 6.170797 36 H 2.929186 4.245965 5.260078 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078485 8.709039 7.443237 6.458455 42 H 11.925492 12.926100 12.765304 11.566960 10.444324 43 H 11.040965 12.202758 12.315642 11.279281 10.015943 44 H 7.088963 8.242594 8.555228 7.784557 6.554335 45 H 5.413290 6.510777 6.810492 6.097339 4.912087 46 H 6.457257 7.444844 7.323641 6.168263 4.937952 47 H 6.777347 7.933151 8.086319 7.122077 5.809971 48 H 7.837642 8.941641 8.944150 7.835786 6.553206 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656164 5.649896 6.484480 7.252530 7.258357 33 H 3.142389 3.628067 4.034484 4.052561 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637554 35 H 2.759145 4.034350 4.986161 5.041301 4.089314 36 H 7.308605 8.324100 9.605187 10.027077 9.208000 37 H 8.336863 9.153579 10.518964 11.155276 10.503661 38 H 10.057957 10.648563 12.032166 12.851701 12.376184 39 H 8.168837 8.220407 9.508621 10.633621 10.601865 40 H 5.918519 6.160960 7.501495 8.502968 8.335526 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955988 4.024017 45 H 3.460243 4.489881 5.708542 6.125554 5.417827 46 H 3.319324 3.650750 4.733162 5.439831 5.223299 47 H 4.010574 4.727224 5.639675 5.964329 5.413313 48 H 2.673697 3.195873 3.932201 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509103 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949109 4.921868 0.000000 35 H 2.822894 7.125380 4.809201 3.502665 0.000000 36 H 7.853029 8.730481 8.587330 5.259500 5.208006 37 H 9.127650 8.313572 9.264210 5.654066 6.806384 38 H 11.028607 9.041846 10.877336 7.036117 8.933878 39 H 9.453468 7.321673 9.463994 5.025905 8.083232 40 H 7.140006 6.421407 7.561669 2.777071 5.630786 41 H 3.363077 5.298597 4.172464 3.177007 4.518754 42 H 3.383904 8.037465 4.816934 6.932151 6.048101 43 H 2.131886 8.047892 4.133105 6.555889 4.557096 44 H 2.787648 5.156053 2.701683 3.637423 2.575942 45 H 4.093567 4.586326 3.795196 2.552129 3.022836 46 H 4.244905 7.387747 6.231189 2.675528 3.059591 47 H 4.434741 8.578286 6.847057 3.910616 2.518633 48 H 3.076734 7.890727 5.746364 3.774067 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829828 10.121385 7.384015 5.482488 42 H 11.088499 12.237667 13.923288 11.611173 9.522244 43 H 9.710570 11.139584 13.116406 11.558317 9.249049 44 H 6.064602 7.097594 9.047581 8.299440 6.114777 45 H 4.854289 5.511651 7.327052 6.669240 4.602846 46 H 5.806699 6.889495 8.470145 6.394111 4.056563 47 H 5.354178 6.961423 8.863241 7.540310 5.150468 48 H 6.693273 8.112034 9.929974 8.103324 5.716674 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954640 4.498824 0.000000 45 H 4.572742 7.183110 6.061509 1.771511 0.000000 46 H 3.491726 6.394758 6.057126 4.763916 4.402880 47 H 4.895606 6.878811 5.992310 4.923311 4.823434 48 H 3.557421 5.140401 4.555959 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991565520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 4.22D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2752 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000148 -0.000000493 -0.000000542 2 9 0.000000119 0.000000030 -0.000000021 3 9 0.000000541 0.000000903 0.000000448 4 8 -0.000000063 0.000000329 0.000000071 5 7 -0.000000110 -0.000000024 0.000000320 6 7 -0.000000283 -0.000000027 0.000000584 7 7 -0.000000719 0.000000362 0.000000882 8 7 0.000000137 -0.000000419 -0.000000146 9 7 -0.000000389 -0.000000381 0.000000002 10 6 -0.000000391 0.000000273 0.000000620 11 6 0.000000109 0.000000704 0.000000446 12 6 -0.000000353 -0.000000016 0.000000238 13 6 0.000000378 -0.000000012 -0.000000082 14 6 0.000000106 -0.000000189 -0.000000207 15 6 0.000000585 0.000000065 -0.000000406 16 6 -0.000000272 -0.000000022 -0.000000510 17 6 -0.000000167 -0.000000573 -0.000000388 18 6 -0.000000201 -0.000000391 -0.000000255 19 6 -0.000000286 -0.000000438 -0.000000038 20 6 -0.000000173 -0.000000417 -0.000000209 21 6 -0.000000362 -0.000000459 -0.000000436 22 6 -0.000000388 -0.000000573 -0.000000197 23 6 -0.000000381 -0.000000327 -0.000000202 24 6 -0.000000089 -0.000000250 -0.000000113 25 6 -0.000000269 -0.000000225 -0.000000114 26 6 0.000000196 0.000000319 0.000000075 27 6 0.000000323 0.000000546 0.000000183 28 6 0.000000697 0.000000567 0.000000114 29 6 0.000000455 0.000000646 0.000000312 30 6 0.000000333 0.000000410 0.000000082 31 6 0.000000226 0.000000199 0.000000087 32 1 -0.000000480 0.000000293 0.000000860 33 1 -0.000000206 0.000000182 0.000000602 34 1 0.000000013 0.000000053 0.000000049 35 1 0.000000184 -0.000000142 -0.000000332 36 1 -0.000000263 -0.000000724 -0.000000551 37 1 -0.000000482 -0.000000650 -0.000000413 38 1 -0.000000519 -0.000000689 -0.000000270 39 1 -0.000000072 -0.000000089 0.000000003 40 1 0.000000019 -0.000000064 -0.000000183 41 1 0.000000399 0.000000510 0.000000227 42 1 0.000000613 0.000000741 0.000000251 43 1 0.000000371 0.000000351 0.000000065 44 1 -0.000000206 -0.000000048 0.000000132 45 1 -0.000000198 -0.000000107 0.000000178 46 1 0.000000422 0.000000127 -0.000000343 47 1 0.000000424 -0.000000072 -0.000000560 48 1 0.000000523 0.000000210 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000903 RMS 0.000000370 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 0.000000106 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 14 110 DE= 5.46D-12 DEPred=-6.06D-12 R=-9.01D-01 Trust test=-9.01D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00293 0.00343 0.00462 0.00783 Eigenvalues --- 0.01017 0.01094 0.01458 0.01549 0.01664 Eigenvalues --- 0.01828 0.01944 0.02029 0.02124 0.02137 Eigenvalues --- 0.02178 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02293 0.02302 0.02321 0.02344 0.02498 Eigenvalues --- 0.02536 0.02772 0.03099 0.03328 0.03677 Eigenvalues --- 0.04327 0.04790 0.05003 0.05145 0.05452 Eigenvalues --- 0.05579 0.05668 0.06023 0.06477 0.06836 Eigenvalues --- 0.07353 0.08249 0.09063 0.09539 0.12713 Eigenvalues --- 0.15522 0.15689 0.15864 0.15966 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16060 0.16809 0.17330 0.17677 Eigenvalues --- 0.19206 0.19524 0.21332 0.22029 0.22244 Eigenvalues --- 0.22731 0.23152 0.23341 0.23611 0.23755 Eigenvalues --- 0.24066 0.24647 0.24945 0.24991 0.25135 Eigenvalues --- 0.25364 0.25550 0.25845 0.26514 0.26847 Eigenvalues --- 0.28031 0.29079 0.29545 0.30450 0.31201 Eigenvalues --- 0.32859 0.33920 0.34274 0.34602 0.34652 Eigenvalues --- 0.34736 0.34954 0.35070 0.35186 0.35477 Eigenvalues --- 0.35533 0.35567 0.35587 0.35597 0.35656 Eigenvalues --- 0.35850 0.35990 0.36088 0.36286 0.37651 Eigenvalues --- 0.39454 0.40106 0.40556 0.42526 0.42857 Eigenvalues --- 0.43451 0.44614 0.46047 0.46105 0.46758 Eigenvalues --- 0.47151 0.47266 0.47402 0.47836 0.48179 Eigenvalues --- 0.48474 0.49062 0.50328 0.51968 0.52406 Eigenvalues --- 0.53114 0.53990 0.55613 0.59716 0.63038 Eigenvalues --- 0.66337 0.98982 1.30011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.55134592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12584515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 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2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 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D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.834456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973625 7.928315 6.666323 2 9 0 -2.012126 10.806853 2.820629 3 9 0 2.347940 9.408371 -0.072973 4 8 0 1.087468 8.426229 4.446923 5 7 0 1.127590 11.186091 5.097249 6 7 0 2.117632 10.906781 5.974728 7 7 0 2.737388 12.579423 4.591096 8 7 0 -0.487008 7.382599 6.488839 9 7 0 3.761047 4.252729 12.000352 10 6 0 3.055587 11.765482 5.631098 11 6 0 1.519767 12.182394 4.282826 12 6 0 -0.105040 10.428594 5.106130 13 6 0 -0.056465 9.192652 4.168623 14 6 0 -1.346566 8.331801 4.367054 15 6 0 -1.353502 7.107213 3.441434 16 6 0 -1.470714 7.876726 5.798014 17 6 0 -2.190343 7.236042 8.031313 18 6 0 -0.870738 7.019002 7.765153 19 6 0 2.981788 4.723967 11.286728 20 6 0 0.123782 6.437845 8.684454 21 6 0 -0.112218 6.381191 10.061854 22 6 0 0.818529 5.818613 10.917114 23 6 0 2.013398 5.306741 10.403150 24 6 0 2.264186 5.366732 9.030200 25 6 0 1.324697 5.928489 8.182363 26 6 0 0.058024 9.654069 2.719148 27 6 0 1.168261 9.311380 1.951945 28 6 0 1.265867 9.754711 0.644586 29 6 0 0.293967 10.539151 0.050137 30 6 0 -0.818773 10.888933 0.804416 31 6 0 -0.913277 10.444056 2.109438 32 1 0 4.001370 11.812128 6.152053 33 1 0 0.892548 12.581590 3.498837 34 1 0 0.947418 8.008155 5.317032 35 1 0 -2.208145 8.960388 4.131994 36 1 0 -2.740262 7.012026 8.932419 37 1 0 -1.024445 6.795892 10.475531 38 1 0 0.629894 5.780517 11.983618 39 1 0 3.191983 4.971194 8.633533 40 1 0 1.514381 5.970771 7.117111 41 1 0 1.950704 8.702595 2.383678 42 1 0 0.410670 10.865274 -0.976100 43 1 0 -1.614033 11.500568 0.395477 44 1 0 -0.927000 11.085901 4.822162 45 1 0 -0.255363 10.104989 6.135542 46 1 0 -0.463309 6.500786 3.615267 47 1 0 -2.237186 6.493033 3.627209 48 1 0 -1.365108 7.414025 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898961 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654690 4.233165 4.794043 0.000000 5 N 5.467638 3.896747 5.601852 2.835731 0.000000 6 N 5.938894 5.197425 6.234818 3.090075 1.352096 7 N 7.652127 5.369771 5.653387 4.471246 2.188382 8 N 2.551974 5.244736 7.429540 2.781647 4.360046 9 N 9.344389 12.670966 13.203889 9.034402 10.132099 10 C 7.221284 5.873620 6.212339 4.052946 2.082753 11 C 6.630899 4.062561 5.230110 3.784519 1.345254 12 C 4.112709 3.000594 5.820745 2.422002 1.446810 13 C 4.043127 2.871818 4.880455 1.404792 2.497625 14 C 2.845481 2.993373 5.875561 2.437175 3.847286 15 C 3.701205 3.808743 5.598845 2.951126 5.053196 16 C 1.736480 4.212314 7.169138 2.944774 4.265460 17 C 1.719293 6.319309 9.539103 5.000844 5.934669 18 C 2.540947 6.332369 8.803703 4.101891 5.336259 19 C 8.190417 11.559218 12.303992 8.004882 9.138203 20 C 3.986011 7.618056 9.511227 4.779021 6.035024 21 C 4.702220 8.696635 10.859600 6.094988 7.019365 22 C 6.074579 9.922108 11.662225 6.981072 7.923141 23 C 6.760690 10.195622 11.255419 6.787135 7.968939 24 C 6.291605 9.297340 9.960403 5.634858 7.115117 25 C 4.977274 7.980038 9.017049 4.499833 6.099111 26 C 5.267762 2.371651 3.619395 2.356386 3.024307 27 C 6.425998 3.620209 2.345494 2.648572 3.661849 28 C 7.587512 4.072764 1.343772 4.031682 4.679122 29 C 7.827359 3.614604 2.347897 4.942247 5.156240 30 C 6.911628 2.344343 3.604156 4.792340 4.722822 31 C 5.598141 1.358265 4.058460 3.679462 3.693613 32 H 7.999940 6.947740 6.874797 4.781486 3.124603 33 H 6.828853 3.470849 4.994528 4.266601 2.134850 34 H 4.147474 4.777409 5.742318 0.975443 3.190618 35 H 2.841471 2.273221 6.216136 3.353441 4.124633 36 H 2.455450 7.230827 10.617408 6.063923 6.862333 37 H 4.426257 8.698324 11.378443 6.592594 7.268495 38 H 6.772888 10.779828 12.707258 8.000684 8.768694 39 H 7.115420 9.743075 9.808374 5.821851 7.442577 40 H 4.917051 7.367747 8.013066 3.652593 5.606158 41 H 6.571877 4.508087 2.586707 2.253560 3.769448 42 H 8.859221 4.504276 2.586738 5.984661 6.123926 43 H 7.343909 2.553641 4.504882 5.758809 5.451794 44 H 4.190460 2.293795 6.123862 3.357491 2.075344 45 H 3.522583 3.816736 6.768169 2.733654 2.039458 46 H 4.201008 4.644620 5.473600 2.608427 5.165202 47 H 3.440725 4.394345 6.573730 3.932239 5.958819 48 H 4.593732 3.480188 4.883786 3.354567 5.267655 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412292 6.403526 0.000000 9 N 9.126082 11.192801 7.630127 0.000000 10 C 1.317273 1.358438 5.700471 9.874540 0.000000 11 C 2.201627 1.317294 5.650812 11.289957 2.085760 12 C 2.433803 3.601489 3.366879 10.030864 3.471660 13 C 3.305594 4.410705 2.974065 10.015598 4.294549 14 C 4.606062 5.896709 2.478265 10.049566 5.724240 15 C 5.736120 6.928361 3.180145 10.371199 6.777475 16 C 4.699860 6.424962 1.299645 8.886713 5.969731 17 C 6.021837 8.041725 2.302619 7.750643 7.334619 18 C 5.220231 7.349251 1.381459 6.858761 6.519148 19 C 8.197031 10.324699 6.490040 1.156965 9.031863 20 C 5.593697 7.829783 2.467054 5.385128 6.804571 21 C 6.492904 8.744572 3.729574 4.826003 7.658798 22 C 7.211402 9.455638 4.874434 3.504826 8.265087 23 C 7.140185 9.337882 5.087539 2.591577 8.097777 24 C 6.328471 8.482481 4.253388 3.507619 7.288637 25 C 5.503253 7.689461 2.874845 4.829183 6.601168 26 C 4.050935 4.386443 4.434772 11.359032 4.682190 27 C 4.430507 4.484126 5.200338 11.544825 4.808407 28 C 5.519346 5.071422 6.546356 12.862782 5.666710 29 C 6.209805 5.545568 7.213226 13.940853 6.346460 30 C 5.946000 5.462873 6.687085 13.797207 6.251068 31 C 4.933659 4.903649 5.360352 12.570283 5.468102 32 H 2.097514 2.150111 6.315037 9.560589 1.080776 33 H 3.230456 2.143937 6.154088 12.242302 3.145044 34 H 3.194370 4.962607 1.955002 8.166180 4.319783 35 H 5.088856 6.145444 3.317597 10.940949 6.150019 36 H 6.893199 8.935751 3.344482 7.700192 8.190600 37 H 6.857791 9.067921 4.065314 5.629715 8.050592 38 H 8.037333 10.262360 5.831530 3.484040 9.058604 39 H 6.592016 8.627462 4.893829 3.489340 7.429372 40 H 5.102269 7.179887 2.528546 5.643157 6.177559 41 H 4.216864 4.530051 4.953501 10.749840 4.598672 42 H 7.157475 6.272607 8.286142 14.944533 7.173633 43 H 6.738393 6.140196 7.440223 14.700196 7.020488 44 H 3.260411 3.963804 4.084832 10.963414 4.120341 45 H 2.509947 4.179078 2.754975 9.207415 3.738193 46 H 5.625043 6.938771 3.005922 9.654460 6.645542 47 H 6.629966 7.919571 3.470356 10.540743 7.734839 48 H 6.094964 6.952547 4.187797 11.337915 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381731 1.552040 0.000000 14 C 4.801044 2.546402 1.563586 0.000000 15 C 5.892459 3.919367 2.561282 1.535069 0.000000 16 C 5.456881 2.975869 2.527187 1.506703 2.481806 17 C 7.230661 4.805993 4.827228 3.916560 4.667321 18 C 6.670962 4.391129 4.280516 3.673817 4.351481 19 C 10.335390 8.959413 8.936865 8.923733 9.274872 20 C 7.370410 5.364965 5.292843 4.938516 5.488140 21 C 8.349521 6.398494 6.529747 6.144855 6.774795 22 C 9.219719 7.474788 7.595518 7.342142 7.890755 23 C 9.218278 7.666785 7.632429 7.541539 7.939975 24 C 8.339363 6.828910 6.607422 6.601069 6.881225 25 C 7.372636 5.635451 5.354669 5.241006 5.571225 26 C 3.312734 2.514789 1.525448 2.537097 3.000097 27 C 3.714738 3.580272 2.535294 3.621696 3.665545 28 C 4.381199 4.715812 3.805695 4.765108 4.657543 29 C 4.703030 5.072918 4.347159 5.118546 5.098358 30 C 4.386473 4.384754 3.844005 4.416999 4.641251 31 C 3.696639 3.103812 2.557417 3.121889 3.619742 32 H 3.128811 4.457660 5.221272 6.625657 7.626162 33 H 1.080463 2.866002 3.582477 4.881408 5.917503 34 H 4.338367 2.647768 1.931232 2.503911 3.102225 35 H 4.929645 2.743650 2.164489 1.092104 2.154425 36 H 8.154708 5.766959 5.886564 4.952449 5.664192 37 H 8.592847 6.547694 6.816049 6.306843 7.048668 38 H 10.053760 8.333342 8.554993 8.272092 8.869210 39 H 8.586405 7.286710 6.950435 7.077779 7.223704 40 H 6.827698 5.151578 4.641299 4.617607 4.798630 41 H 3.987665 3.823206 2.730369 3.865651 3.818621 42 H 5.533643 6.119654 5.429922 6.168926 6.062172 43 H 5.039551 5.061268 4.689256 5.087833 5.352318 44 H 2.734932 1.090096 2.183881 2.822805 4.232998 45 H 3.301401 1.089498 2.177312 2.731752 4.177414 46 H 6.054659 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246133 2.832743 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717470 1.398619 22 C 5.973412 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933045 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486607 3.719396 1.397761 26 C 3.869807 6.254687 5.767872 10.308140 6.777411 27 C 4.880028 7.248859 6.573120 10.558003 7.394243 28 C 6.129725 8.535386 7.921595 11.895712 8.771855 29 C 6.575766 8.987853 8.559758 12.934517 9.560393 30 C 5.868087 8.212969 7.964354 12.740877 9.099209 31 C 4.528522 6.854987 6.612104 11.494069 7.768916 32 H 6.749551 7.925244 7.022364 8.811724 7.094482 33 H 5.745169 7.656529 7.228625 11.258704 8.076338 34 H 2.469004 4.220074 3.205840 7.110684 3.805757 35 H 2.119847 4.263610 4.330991 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596957 2.931539 37 H 4.821465 2.743584 2.723886 4.582665 2.157448 38 H 6.860637 5.068827 4.645556 2.670835 3.401869 39 H 6.182477 5.870404 4.631770 2.672966 3.401105 40 H 3.779348 4.020157 2.684686 4.592768 2.146740 41 H 4.903657 7.155056 6.305180 9.805964 6.940210 42 H 7.639348 10.053361 9.635627 13.953611 10.630651 43 H 6.506933 8.764947 8.657312 13.625830 9.867032 44 H 3.398046 5.168762 5.020362 9.876409 6.133993 45 H 2.560500 3.945751 3.543676 8.122147 4.482037 46 H 2.769921 4.798407 4.201916 8.595179 5.103459 47 H 2.685978 4.466585 4.389351 9.435863 5.581482 48 H 3.436686 5.699920 5.408047 10.257093 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040898 9.082717 9.042491 7.942153 6.732839 27 C 8.717584 9.627876 9.390115 8.176980 7.091300 28 C 10.097757 11.009897 10.750480 9.516803 8.453491 29 C 10.848415 11.859589 11.726868 10.548802 9.404983 30 C 10.320810 11.430467 11.459396 10.376072 9.145194 31 C 8.966019 10.097972 10.185436 9.152729 7.891723 32 H 7.855141 8.292075 8.021467 7.269434 6.775245 33 H 9.084475 10.038634 10.092040 9.194104 8.147755 34 H 5.126713 6.014286 5.856838 4.743271 3.560544 35 H 6.797676 8.066559 8.396306 7.543775 6.170808 36 H 2.929196 4.245969 5.260070 5.268877 4.273234 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866186 3.389397 2.141724 1.082834 41 H 8.282448 9.078475 8.709058 7.443286 6.458505 42 H 11.925470 12.926085 12.765318 11.567002 10.444363 43 H 11.040938 12.202739 12.315652 11.279317 10.015977 44 H 7.088903 8.242551 8.555236 7.784611 6.554387 45 H 5.413233 6.510738 6.810503 6.097398 4.912150 46 H 6.457248 7.444827 7.323604 6.168210 4.937900 47 H 6.777363 7.933155 8.086293 7.122023 5.809918 48 H 7.837635 8.941628 8.944122 7.835747 6.553170 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656150 5.649881 6.484454 7.252496 7.258325 33 H 3.142408 3.628108 4.034522 4.052579 3.612978 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759139 4.034343 4.986153 5.041291 4.089305 36 H 7.308593 8.324097 9.605184 10.027068 9.207983 37 H 8.336810 9.153533 10.518918 11.155225 10.503607 38 H 10.057925 10.648535 12.032138 12.851670 12.376151 39 H 8.168902 8.220480 9.508692 10.633688 10.601927 40 H 5.918593 6.161039 7.501569 8.503036 8.335589 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728202 3.972051 4.902334 4.955999 4.024027 45 H 3.460244 4.489878 5.708540 6.125554 5.417831 46 H 3.319339 3.650767 4.733184 5.439854 5.223320 47 H 4.010575 4.727225 5.639678 5.964332 5.413317 48 H 2.673697 3.195865 3.932199 4.244271 3.860189 31 32 33 34 35 31 C 0.000000 32 H 6.509080 0.000000 33 H 3.124178 4.158894 0.000000 34 H 4.436717 4.949151 4.921905 0.000000 35 H 2.822886 7.125387 4.809188 3.502661 0.000000 36 H 7.853010 8.730465 8.587267 5.259494 5.208007 37 H 9.127594 8.313478 9.264093 5.654020 6.806368 38 H 11.028572 9.041811 10.877274 7.036091 8.933871 39 H 9.453528 7.321969 9.464176 5.025971 8.083248 40 H 7.140070 6.421675 7.561846 2.777169 5.630802 41 H 3.363076 5.298592 4.172515 3.177010 4.518748 42 H 3.383904 8.037426 4.816951 6.932152 6.048091 43 H 2.131886 8.047856 4.133086 6.555889 4.557087 44 H 2.787656 5.156050 2.701672 3.637425 2.575940 45 H 4.093572 4.586324 3.795189 2.552127 3.022858 46 H 4.244923 7.387760 6.231219 2.675503 3.059591 47 H 4.434743 8.578298 6.847061 3.910600 2.518629 48 H 3.076745 7.890718 5.746376 3.774040 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317744 0.000000 38 H 4.710030 2.458079 0.000000 39 H 6.280593 4.949823 4.294459 0.000000 40 H 4.741471 4.290158 4.949890 2.472456 0.000000 41 H 8.230989 8.829786 10.121360 7.384092 5.482575 42 H 11.088491 12.237617 13.923257 11.611241 9.522310 43 H 9.710550 11.139528 13.116372 11.558377 9.249108 44 H 6.064535 7.097482 9.047512 8.299531 6.114875 45 H 4.854242 5.511544 7.326987 6.669333 4.602959 46 H 5.806719 6.889498 8.470135 6.394044 4.056487 47 H 5.354221 6.961464 8.863261 7.540235 5.150381 48 H 6.693296 8.112036 9.929967 8.103275 5.716624 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461786 5.954652 4.498833 0.000000 45 H 4.572737 7.183110 6.061515 1.771511 0.000000 46 H 3.491738 6.394782 6.057148 4.763915 4.402875 47 H 4.895605 6.878814 5.992314 4.923305 4.823441 48 H 3.557405 5.140409 4.555976 4.423724 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724183 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983533455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 0.000023 -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 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000423 -0.000000423 -0.000000479 2 9 0.000000123 0.000000050 -0.000000139 3 9 0.000000818 0.000000767 0.000000242 4 8 0.000000536 0.000000023 0.000000103 5 7 -0.000000348 0.000000539 0.000000368 6 7 -0.000000137 0.000000075 0.000000575 7 7 -0.000000020 0.000000282 0.000000595 8 7 -0.000000188 -0.000000013 -0.000000394 9 7 -0.000000346 -0.000000409 -0.000000013 10 6 -0.000000393 0.000000400 0.000000889 11 6 -0.000000682 -0.000000082 0.000000629 12 6 -0.000000055 -0.000000055 -0.000000009 13 6 -0.000000377 0.000000165 0.000000188 14 6 0.000000156 0.000000185 -0.000000315 15 6 0.000000150 -0.000000021 -0.000000391 16 6 0.000000327 -0.000000458 -0.000000159 17 6 -0.000000159 -0.000000538 -0.000000676 18 6 -0.000000072 -0.000000465 -0.000000190 19 6 -0.000000546 -0.000000255 -0.000000196 20 6 -0.000000246 -0.000000339 -0.000000421 21 6 -0.000000410 -0.000000675 -0.000000139 22 6 -0.000000540 -0.000000515 -0.000000204 23 6 -0.000000162 -0.000000463 -0.000000110 24 6 -0.000000173 -0.000000182 -0.000000174 25 6 0.000000163 -0.000000194 -0.000000202 26 6 0.000000300 0.000000244 0.000000087 27 6 0.000000436 0.000000423 0.000000265 28 6 0.000000269 0.000000769 0.000000476 29 6 0.000000511 0.000000565 0.000000106 30 6 0.000000365 0.000000401 0.000000191 31 6 0.000000196 0.000000324 0.000000012 32 1 -0.000000409 0.000000323 0.000000874 33 1 -0.000000100 0.000000390 0.000000590 34 1 0.000000181 0.000000123 -0.000000020 35 1 0.000000085 -0.000000146 -0.000000181 36 1 -0.000000329 -0.000000701 -0.000000616 37 1 -0.000000432 -0.000000785 -0.000000309 38 1 -0.000000621 -0.000000707 -0.000000256 39 1 0.000000012 -0.000000028 -0.000000068 40 1 0.000000120 -0.000000087 -0.000000053 41 1 0.000000390 0.000000536 0.000000251 42 1 0.000000586 0.000000748 0.000000299 43 1 0.000000325 0.000000376 0.000000104 44 1 -0.000000159 -0.000000120 0.000000162 45 1 -0.000000354 -0.000000201 0.000000018 46 1 0.000000549 0.000000098 -0.000000318 47 1 0.000000554 -0.000000042 -0.000000597 48 1 0.000000529 0.000000094 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000087 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 14 111 DE= -5.91D-12 DEPred=-8.83D-11 R= 6.69D-02 Trust test= 6.69D-02 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00279 0.00338 0.00372 0.00786 Eigenvalues --- 0.01013 0.01099 0.01441 0.01587 0.01673 Eigenvalues --- 0.01829 0.01945 0.02033 0.02124 0.02139 Eigenvalues --- 0.02178 0.02190 0.02222 0.02227 0.02231 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02296 0.02301 0.02329 0.02342 0.02500 Eigenvalues --- 0.02544 0.02757 0.03097 0.03331 0.03683 Eigenvalues --- 0.04375 0.04781 0.05104 0.05154 0.05474 Eigenvalues --- 0.05595 0.05678 0.06012 0.06488 0.06904 Eigenvalues --- 0.07372 0.08248 0.09129 0.09552 0.12744 Eigenvalues --- 0.15572 0.15748 0.15866 0.15990 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16027 0.16060 0.16771 0.17457 0.17709 Eigenvalues --- 0.19270 0.19557 0.21309 0.22032 0.22315 Eigenvalues --- 0.22927 0.23208 0.23379 0.23620 0.23862 Eigenvalues --- 0.24109 0.24647 0.24954 0.24996 0.25135 Eigenvalues --- 0.25370 0.25720 0.25850 0.26556 0.27134 Eigenvalues --- 0.28108 0.29100 0.29546 0.30471 0.31204 Eigenvalues --- 0.32880 0.33953 0.34328 0.34603 0.34733 Eigenvalues --- 0.34771 0.34968 0.35077 0.35185 0.35481 Eigenvalues --- 0.35533 0.35569 0.35592 0.35613 0.35668 Eigenvalues --- 0.35874 0.36003 0.36090 0.36282 0.37728 Eigenvalues --- 0.39566 0.40120 0.40767 0.42625 0.42863 Eigenvalues --- 0.43462 0.44614 0.46104 0.46183 0.46758 Eigenvalues --- 0.47227 0.47274 0.47421 0.47856 0.48185 Eigenvalues --- 0.48490 0.49087 0.50407 0.52012 0.52449 Eigenvalues --- 0.53124 0.53996 0.55640 0.59773 0.63076 Eigenvalues --- 0.66466 0.97768 1.30372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.19247963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59110 0.40890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20691 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000024 0.000004 NO Predicted change in Energy=-3.593616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928305 6.666321 2 9 0 -2.012124 10.806861 2.820630 3 9 0 2.347932 9.408359 -0.072976 4 8 0 1.087464 8.426226 4.446921 5 7 0 1.127599 11.186086 5.097250 6 7 0 2.117638 10.906771 5.974729 7 7 0 2.737410 12.579400 4.591090 8 7 0 -0.487011 7.382607 6.488842 9 7 0 3.761056 4.252748 12.000353 10 6 0 3.055601 11.765462 5.631096 11 6 0 1.519785 12.182381 4.282822 12 6 0 -0.105036 10.428596 5.106129 13 6 0 -0.056468 9.192654 4.168624 14 6 0 -1.346572 8.331808 4.367057 15 6 0 -1.353517 7.107221 3.441435 16 6 0 -1.470717 7.876730 5.798017 17 6 0 -2.190349 7.236031 8.031310 18 6 0 -0.870741 7.019001 7.765154 19 6 0 2.981794 4.723982 11.286730 20 6 0 0.123781 6.437847 8.684455 21 6 0 -0.112238 6.381154 10.061850 22 6 0 0.818513 5.818581 10.917111 23 6 0 2.013402 5.306752 10.403152 24 6 0 2.264208 5.366781 9.030207 25 6 0 1.324716 5.928534 8.182369 26 6 0 0.058021 9.654069 2.719148 27 6 0 1.168256 9.311375 1.951944 28 6 0 1.265862 9.754704 0.644584 29 6 0 0.293964 10.539146 0.050135 30 6 0 -0.818773 10.888934 0.804416 31 6 0 -0.913278 10.444059 2.109438 32 1 0 4.001385 11.812102 6.152051 33 1 0 0.892570 12.581581 3.498832 34 1 0 0.947416 8.008157 5.317033 35 1 0 -2.208148 8.960400 4.132002 36 1 0 -2.740270 7.012008 8.932413 37 1 0 -1.024481 6.795821 10.475526 38 1 0 0.629862 5.780455 11.983611 39 1 0 3.192020 4.971278 8.633543 40 1 0 1.514415 5.970845 7.117121 41 1 0 1.950697 8.702587 2.383677 42 1 0 0.410667 10.865268 -0.976102 43 1 0 -1.614032 11.500572 0.395477 44 1 0 -0.926992 11.085908 4.822160 45 1 0 -0.255362 10.104993 6.135541 46 1 0 -0.463325 6.500791 3.615263 47 1 0 -2.237201 6.493044 3.627215 48 1 0 -1.365127 7.414035 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898971 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654693 4.233165 4.794042 0.000000 5 N 5.467652 3.896751 5.601854 2.835730 0.000000 6 N 5.938906 5.197428 6.234823 3.090074 1.352097 7 N 7.652143 5.369777 5.653380 4.471237 2.188382 8 N 2.551974 5.244736 7.429538 2.781646 4.360040 9 N 9.344391 12.670963 13.203883 9.034398 10.132083 10 C 7.221297 5.873625 6.212340 4.052941 2.082753 11 C 6.630915 4.062566 5.230105 3.784512 1.345254 12 C 4.112724 3.000595 5.820745 2.422003 1.446810 13 C 4.043132 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701194 3.808739 5.598844 2.951130 5.053197 16 C 1.736481 4.212317 7.169137 2.944775 4.265461 17 C 1.719293 6.319317 9.539101 5.000847 5.934680 18 C 2.540948 6.332373 8.803702 4.101892 5.336260 19 C 8.190419 11.559216 12.303987 8.004879 9.138188 20 C 3.986012 7.618058 9.511225 4.779020 6.035020 21 C 4.702220 8.696649 10.859609 6.095001 7.019389 22 C 6.074579 9.922119 11.662232 6.981082 7.923158 23 C 6.760692 10.195621 11.255414 6.787132 7.968928 24 C 6.291608 9.297329 9.960386 5.634841 7.115078 25 C 4.977277 7.980026 9.017033 4.499814 6.099071 26 C 5.267767 2.371651 3.619395 2.356385 3.024309 27 C 6.426000 3.620209 2.345494 2.648571 3.661850 28 C 7.587514 4.072764 1.343772 4.031680 4.679125 29 C 7.827362 3.614604 2.347897 4.942246 5.156244 30 C 6.911634 2.344343 3.604156 4.792339 4.722826 31 C 5.598148 1.358265 4.058460 3.679462 3.693616 32 H 7.999951 6.947745 6.874798 4.781480 3.124604 33 H 6.828872 3.470856 4.994520 4.266595 2.134850 34 H 4.147478 4.777410 5.742317 0.975443 3.190612 35 H 2.841471 2.273222 6.216139 3.353442 4.124632 36 H 2.455449 7.230836 10.617407 6.063926 6.862347 37 H 4.426257 8.698350 11.378463 6.592618 7.268544 38 H 6.772887 10.779845 12.707272 8.000700 8.768726 39 H 7.115423 9.743054 9.808346 5.821824 7.442516 40 H 4.917056 7.367724 8.013036 3.652554 5.606090 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123930 43 H 7.343915 2.553641 4.504882 5.758809 5.451798 44 H 4.190480 2.293796 6.123860 3.357491 2.075344 45 H 3.522597 3.816735 6.768170 2.733656 2.039459 46 H 4.200999 4.644615 5.473593 2.608429 5.165202 47 H 3.440708 4.394343 6.573730 3.932240 5.958819 48 H 4.593722 3.480182 4.883788 3.354573 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412283 6.403516 0.000000 9 N 9.126061 11.192773 7.630127 0.000000 10 C 1.317273 1.358438 5.700460 9.874512 0.000000 11 C 2.201627 1.317294 5.650804 11.289937 2.085760 12 C 2.433804 3.601489 3.366875 10.030857 3.471661 13 C 3.305594 4.410701 2.974063 10.015595 4.294548 14 C 4.606061 5.896706 2.478265 10.049567 5.724238 15 C 5.736120 6.928357 3.180151 10.371207 6.777473 16 C 4.699859 6.424961 1.299645 8.886713 5.969729 17 C 6.021845 8.041736 2.302619 7.750645 7.334628 18 C 5.220229 7.349251 1.381459 6.858762 6.519146 19 C 8.197011 10.324675 6.490040 1.156965 9.031837 20 C 5.593690 7.829775 2.467054 5.385128 6.804561 21 C 6.492928 8.744597 3.729578 4.826003 7.658822 22 C 7.211418 9.455654 4.874437 3.504826 8.265103 23 C 7.140168 9.337862 5.087540 2.591577 8.097755 24 C 6.328421 8.482426 4.253386 3.507619 7.288579 25 C 5.503203 7.689409 2.874842 4.829183 6.601113 26 C 4.050938 4.386440 4.434771 11.359028 4.682191 27 C 4.430510 4.484120 5.200336 11.544819 4.808407 28 C 5.519351 5.071417 6.546354 12.862776 5.666711 29 C 6.209811 5.545569 7.213224 13.940848 6.346464 30 C 5.946005 5.462876 6.687084 13.797203 6.251073 31 C 4.933663 4.903652 5.360352 12.570279 5.468106 32 H 2.097515 2.150112 6.315025 9.560556 1.080776 33 H 3.230456 2.143937 6.154083 12.242285 3.145044 34 H 3.194362 4.962594 1.955001 8.166177 4.319771 35 H 5.088854 6.145443 3.317595 10.940947 6.150017 36 H 6.893210 8.935767 3.344482 7.700195 8.190613 37 H 6.857842 9.067977 4.065322 5.629714 8.050647 38 H 8.037366 10.262397 5.831534 3.484041 9.058641 39 H 6.591940 8.627377 4.893825 3.489340 7.429283 40 H 5.102186 7.179802 2.528540 5.643156 6.177468 41 H 4.216866 4.530041 4.953499 10.749834 4.598668 42 H 7.157481 6.272608 8.286141 14.944528 7.173638 43 H 6.738398 6.140202 7.440222 14.700193 7.020494 44 H 3.260411 3.963806 4.084832 10.963408 4.120342 45 H 2.509948 4.179080 2.754971 9.207410 3.738195 46 H 5.625043 6.938763 3.005930 9.654472 6.645538 47 H 6.629965 7.919567 3.470360 10.540752 7.734836 48 H 6.094968 6.952545 4.187803 11.337925 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892457 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975872 2.527188 1.506703 2.481805 17 C 7.230674 4.806005 4.827231 3.916559 4.667315 18 C 6.670963 4.391134 4.280518 3.673818 4.351482 19 C 10.335372 8.959407 8.936862 8.923734 9.274880 20 C 7.370405 5.364965 5.292842 4.938517 5.488144 21 C 8.349545 6.398516 6.529759 6.144860 6.774795 22 C 9.219736 7.474804 7.595527 7.342146 7.890756 23 C 9.218263 7.666780 7.632426 7.541540 7.939983 24 C 8.339318 6.828885 6.607407 6.601067 6.881238 25 C 7.372593 5.635424 5.354652 5.241003 5.571238 26 C 3.312732 2.514789 1.525449 2.537097 3.000095 27 C 3.714733 3.580271 2.535294 3.621696 3.665544 28 C 4.381195 4.715812 3.805695 4.765107 4.657541 29 C 4.703030 5.072918 4.347159 5.118546 5.098355 30 C 4.386476 4.384754 3.844005 4.416999 4.641247 31 C 3.696641 3.103812 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221270 6.625654 7.626160 33 H 1.080463 2.866002 3.582475 4.881408 5.917501 34 H 4.338357 2.647765 1.931232 2.503914 3.102232 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154724 5.766973 5.886569 4.952448 5.664184 37 H 8.592899 6.547737 6.816074 6.306852 7.048664 38 H 10.053794 8.333370 8.555009 8.272097 8.869209 39 H 8.586336 7.286670 6.950410 7.077774 7.223721 40 H 6.827625 5.151530 4.641267 4.617602 4.798651 41 H 3.987656 3.823205 2.730369 3.865651 3.818622 42 H 5.533643 6.119654 5.429922 6.168926 6.062169 43 H 5.039555 5.061269 4.689257 5.087833 5.352313 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731750 4.177413 46 H 6.054653 4.216480 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718314 3.028607 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254690 5.767873 10.308136 6.777411 27 C 4.880027 7.248860 6.573119 10.557998 7.394241 28 C 6.129724 8.535387 7.921594 11.895707 8.771853 29 C 6.575766 8.987855 8.559759 12.934513 9.560392 30 C 5.868088 8.212973 7.964355 12.740873 9.099209 31 C 4.528524 6.854992 6.612106 11.494066 7.768917 32 H 6.749548 7.925251 7.022359 8.811693 7.094469 33 H 5.745172 7.656543 7.228629 11.258689 8.076335 34 H 2.469006 4.220077 3.205842 7.110681 3.805757 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821471 2.743579 2.723887 4.582664 2.157448 38 H 6.860640 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155055 6.305178 9.805958 6.940208 42 H 7.639349 10.053363 9.635628 13.953606 10.630650 43 H 6.506935 8.764952 8.657314 13.625827 9.867032 44 H 3.398052 5.168778 5.020369 9.876405 6.133996 45 H 2.560501 3.945764 3.543681 8.122143 4.482038 46 H 2.769921 4.798402 4.201919 8.595191 5.103466 47 H 2.685976 4.466573 4.389349 9.435871 5.581484 48 H 3.436686 5.699914 5.408048 10.257103 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040910 9.082726 9.042489 7.942138 6.732824 27 C 8.717594 9.627884 9.390112 8.176964 7.091283 28 C 10.097767 11.009904 10.750476 9.516787 8.453475 29 C 10.848426 11.859597 11.726865 10.548787 9.404968 30 C 10.320822 11.430476 11.459394 10.376058 9.145180 31 C 8.966031 10.097982 10.185434 9.152716 7.891709 32 H 7.855165 8.292091 8.021441 7.269369 6.775184 33 H 9.084500 10.038651 10.092028 9.194065 8.147718 34 H 5.126724 6.014294 5.856836 4.743255 3.560525 35 H 6.797680 8.066561 8.396306 7.543771 6.170803 36 H 2.929191 4.245966 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282458 9.078482 8.709053 7.443269 6.458487 42 H 11.925481 12.926094 12.765315 11.566987 10.444348 43 H 11.040951 12.202748 12.315650 11.279303 10.015964 44 H 7.088927 8.242569 8.555234 7.784589 6.554365 45 H 5.413258 6.510756 6.810500 6.097374 4.912124 46 H 6.457249 7.444830 7.323615 6.168228 4.937917 47 H 6.777354 7.933150 8.086299 7.122042 5.809936 48 H 7.837636 8.941631 8.944131 7.835760 6.553182 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656151 5.649881 6.484456 7.252500 7.258330 33 H 3.142405 3.628101 4.034516 4.052577 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034345 4.986156 5.041294 4.089308 36 H 7.308596 8.324098 9.605185 10.027070 9.207988 37 H 8.336834 9.153554 10.518939 11.155248 10.503631 38 H 10.057941 10.648550 12.032152 12.851686 12.376167 39 H 8.168877 8.220452 9.508665 10.633663 10.601904 40 H 5.918563 6.161008 7.501540 8.503009 8.335563 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955997 4.024025 45 H 3.460244 4.489878 5.708540 6.125554 5.417831 46 H 3.319335 3.650762 4.733177 5.439847 5.223313 47 H 4.010575 4.727225 5.639677 5.964331 5.413316 48 H 2.673697 3.195868 3.932200 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949139 4.921897 0.000000 35 H 2.822888 7.125384 4.809191 3.502663 0.000000 36 H 7.853016 8.730477 8.587286 5.259498 5.208006 37 H 9.127619 8.313534 9.264144 5.654042 6.806377 38 H 11.028589 9.041848 10.877307 7.036105 8.933875 39 H 9.453505 7.321868 9.464114 5.025946 8.083241 40 H 7.140044 6.421578 7.561782 2.777129 5.630795 41 H 3.363077 5.298589 4.172505 3.177009 4.518750 42 H 3.383904 8.037432 4.816949 6.932151 6.048094 43 H 2.131886 8.047863 4.133091 6.555889 4.557090 44 H 2.787655 5.156052 2.701674 3.637424 2.575939 45 H 4.093571 4.586326 3.795191 2.552126 3.022852 46 H 4.244917 7.387756 6.231213 2.675511 3.059592 47 H 4.434742 8.578294 6.847061 3.910606 2.518630 48 H 3.076741 7.890719 5.746375 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317728 0.000000 38 H 4.710024 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829805 10.121374 7.384063 5.482541 42 H 11.088493 12.237639 13.923273 11.611215 9.522284 43 H 9.710555 11.139552 13.116388 11.558354 9.249084 44 H 6.064554 7.097527 9.047541 8.299494 6.114833 45 H 4.854257 5.511591 7.327017 6.669295 4.602911 46 H 5.806712 6.889495 8.470135 6.394067 4.056514 47 H 5.354207 6.961446 8.863250 7.540261 5.150414 48 H 6.693288 8.112035 9.929967 8.103291 5.716642 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461784 5.954650 4.498832 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491735 6.394775 6.057141 4.763915 4.402876 47 H 4.895606 6.878813 5.992312 4.923306 4.823439 48 H 3.557411 5.140407 4.555971 4.423723 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984723853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000479 -0.000000492 2 9 0.000000088 0.000000055 -0.000000063 3 9 0.000000665 0.000000837 0.000000349 4 8 0.000000228 0.000000138 0.000000073 5 7 -0.000000376 0.000000187 0.000000410 6 7 -0.000000229 0.000000063 0.000000626 7 7 -0.000000344 0.000000357 0.000000875 8 7 -0.000000073 -0.000000191 -0.000000260 9 7 -0.000000482 -0.000000322 -0.000000109 10 6 -0.000000403 0.000000358 0.000000568 11 6 -0.000000127 0.000000216 0.000000545 12 6 -0.000000152 -0.000000090 0.000000120 13 6 -0.000000033 0.000000150 0.000000078 14 6 0.000000209 0.000000002 -0.000000242 15 6 0.000000361 0.000000029 -0.000000390 16 6 0.000000107 -0.000000305 -0.000000295 17 6 -0.000000127 -0.000000573 -0.000000527 18 6 -0.000000169 -0.000000401 -0.000000245 19 6 -0.000000038 -0.000000579 0.000000221 20 6 -0.000000215 -0.000000370 -0.000000319 21 6 -0.000000376 -0.000000575 -0.000000351 22 6 -0.000000621 -0.000000452 -0.000000179 23 6 -0.000000406 -0.000000317 -0.000000236 24 6 -0.000000151 -0.000000191 -0.000000351 25 6 -0.000000097 -0.000000188 -0.000000151 26 6 0.000000277 0.000000258 0.000000118 27 6 0.000000427 0.000000467 0.000000190 28 6 0.000000434 0.000000685 0.000000299 29 6 0.000000526 0.000000596 0.000000197 30 6 0.000000373 0.000000397 0.000000116 31 6 0.000000205 0.000000290 0.000000028 32 1 -0.000000469 0.000000315 0.000000870 33 1 -0.000000188 0.000000312 0.000000525 34 1 0.000000089 0.000000098 0.000000017 35 1 0.000000112 -0.000000112 -0.000000269 36 1 -0.000000300 -0.000000711 -0.000000591 37 1 -0.000000442 -0.000000692 -0.000000346 38 1 -0.000000538 -0.000000681 -0.000000224 39 1 -0.000000001 -0.000000111 -0.000000029 40 1 0.000000064 -0.000000109 -0.000000119 41 1 0.000000393 0.000000532 0.000000243 42 1 0.000000592 0.000000741 0.000000290 43 1 0.000000337 0.000000363 0.000000085 44 1 -0.000000188 -0.000000053 0.000000112 45 1 -0.000000281 -0.000000149 0.000000102 46 1 0.000000485 0.000000125 -0.000000329 47 1 0.000000476 -0.000000070 -0.000000573 48 1 0.000000528 0.000000147 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000061 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 14 112 DE= -3.64D-12 DEPred=-3.59D-11 R= 1.01D-01 Trust test= 1.01D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00242 0.00293 0.00333 0.00476 0.00785 Eigenvalues --- 0.01018 0.01100 0.01456 0.01588 0.01674 Eigenvalues --- 0.01828 0.01945 0.02034 0.02124 0.02136 Eigenvalues --- 0.02178 0.02191 0.02221 0.02225 0.02232 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02278 Eigenvalues --- 0.02295 0.02303 0.02326 0.02345 0.02500 Eigenvalues --- 0.02546 0.02775 0.03100 0.03327 0.03683 Eigenvalues --- 0.04369 0.04766 0.05108 0.05176 0.05465 Eigenvalues --- 0.05585 0.05668 0.06019 0.06481 0.06755 Eigenvalues --- 0.07294 0.08245 0.09128 0.09554 0.12742 Eigenvalues --- 0.15475 0.15738 0.15862 0.15984 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16026 0.16059 0.16725 0.17281 0.17709 Eigenvalues --- 0.19224 0.19478 0.21321 0.22030 0.22308 Eigenvalues --- 0.22883 0.23230 0.23337 0.23618 0.23720 Eigenvalues --- 0.24107 0.24648 0.24949 0.24992 0.25135 Eigenvalues --- 0.25369 0.25622 0.25846 0.26384 0.27142 Eigenvalues --- 0.27810 0.29025 0.29546 0.30484 0.31211 Eigenvalues --- 0.32878 0.33870 0.34325 0.34603 0.34620 Eigenvalues --- 0.34739 0.34965 0.35071 0.35133 0.35478 Eigenvalues --- 0.35533 0.35569 0.35591 0.35593 0.35660 Eigenvalues --- 0.35843 0.35992 0.36088 0.36257 0.37700 Eigenvalues --- 0.39579 0.39789 0.40638 0.42562 0.42860 Eigenvalues --- 0.43454 0.44497 0.46105 0.46110 0.46760 Eigenvalues --- 0.47216 0.47256 0.47415 0.47802 0.48121 Eigenvalues --- 0.48470 0.48970 0.50401 0.51991 0.52439 Eigenvalues --- 0.53116 0.53977 0.55589 0.59776 0.63069 Eigenvalues --- 0.65949 0.97098 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.83506564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42112528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 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2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 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 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.885542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973626 7.928308 6.666320 2 9 0 -2.012128 10.806851 2.820627 3 9 0 2.347941 9.408373 -0.072972 4 8 0 1.087468 8.426232 4.446923 5 7 0 1.127589 11.186091 5.097253 6 7 0 2.117624 10.906783 5.974739 7 7 0 2.737394 12.579417 4.591105 8 7 0 -0.487007 7.382602 6.488838 9 7 0 3.761049 4.252730 12.000350 10 6 0 3.055583 11.765480 5.631113 11 6 0 1.519774 12.182390 4.282828 12 6 0 -0.105044 10.428597 5.106128 13 6 0 -0.056467 9.192654 4.168623 14 6 0 -1.346567 8.331802 4.367053 15 6 0 -1.353504 7.107215 3.441433 16 6 0 -1.470714 7.876726 5.798013 17 6 0 -2.190343 7.236036 8.031310 18 6 0 -0.870737 7.019001 7.765151 19 6 0 2.981790 4.723968 11.286727 20 6 0 0.123784 6.437846 8.684453 21 6 0 -0.112212 6.381202 10.061854 22 6 0 0.818536 5.818624 10.917114 23 6 0 2.013400 5.306742 10.403149 24 6 0 2.264184 5.366723 9.030197 25 6 0 1.324695 5.928481 8.182360 26 6 0 0.058023 9.654070 2.719147 27 6 0 1.168261 9.311382 1.951945 28 6 0 1.265867 9.754711 0.644585 29 6 0 0.293966 10.539149 0.050135 30 6 0 -0.818774 10.888931 0.804414 31 6 0 -0.913279 10.444055 2.109436 32 1 0 4.001363 11.812125 6.152075 33 1 0 0.892562 12.581585 3.498834 34 1 0 0.947419 8.008160 5.317034 35 1 0 -2.208146 8.960390 4.131995 36 1 0 -2.740262 7.012015 8.932415 37 1 0 -1.024435 6.795912 10.475532 38 1 0 0.629905 5.780537 11.983619 39 1 0 3.191976 4.971178 8.633529 40 1 0 1.514375 5.970755 7.117107 41 1 0 1.950705 8.702598 2.383679 42 1 0 0.410669 10.865271 -0.976102 43 1 0 -1.614036 11.500564 0.395474 44 1 0 -0.927001 11.085906 4.822155 45 1 0 -0.255372 10.104993 6.135539 46 1 0 -0.463310 6.500788 3.615264 47 1 0 -2.237187 6.493034 3.627209 48 1 0 -1.365111 7.414028 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898964 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654690 4.233165 4.794043 0.000000 5 N 5.467640 3.896752 5.601854 2.835729 0.000000 6 N 5.938891 5.197429 6.234829 3.090077 1.352096 7 N 7.652130 5.369781 5.653390 4.471240 2.188382 8 N 2.551974 5.244736 7.429538 2.781645 4.360041 9 N 9.344389 12.670967 13.203887 9.034401 10.132095 10 C 7.221282 5.873628 6.212350 4.052944 2.082753 11 C 6.630905 4.062570 5.230108 3.784513 1.345254 12 C 4.112714 3.000594 5.820744 2.422003 1.446810 13 C 4.043128 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875561 2.437175 3.847285 15 C 3.701201 3.808739 5.598845 2.951129 5.053196 16 C 1.736481 4.212314 7.169138 2.944774 4.265459 17 C 1.719293 6.319312 9.539102 5.000844 5.934669 18 C 2.540947 6.332370 8.803702 4.101890 5.336256 19 C 8.190417 11.559219 12.303990 8.004881 9.138199 20 C 3.986011 7.618056 9.511225 4.779019 6.035019 21 C 4.702220 8.696633 10.859596 6.094983 7.019354 22 C 6.074579 9.922106 11.662220 6.981068 7.923131 23 C 6.760690 10.195622 11.255417 6.787134 7.968935 24 C 6.291604 9.297344 9.960404 5.634861 7.115121 25 C 4.977273 7.980042 9.017050 4.499836 6.099115 26 C 5.267763 2.371651 3.619395 2.356386 3.024310 27 C 6.425999 3.620209 2.345494 2.648572 3.661851 28 C 7.587513 4.072764 1.343772 4.031682 4.679126 29 C 7.827360 3.614604 2.347897 4.942247 5.156245 30 C 6.911630 2.344343 3.604156 4.792340 4.722828 31 C 5.598144 1.358265 4.058460 3.679462 3.693618 32 H 7.999935 6.947748 6.874812 4.781485 3.124603 33 H 6.828863 3.470860 4.994517 4.266593 2.134850 34 H 4.147475 4.777409 5.742318 0.975443 3.190612 35 H 2.841471 2.273220 6.216138 3.353442 4.124633 36 H 2.455450 7.230831 10.617407 6.063923 6.862335 37 H 4.426258 8.698318 11.378436 6.592586 7.268477 38 H 6.772889 10.779824 12.707252 8.000678 8.768680 39 H 7.115419 9.743080 9.808377 5.821857 7.442586 40 H 4.917050 7.367753 8.013070 3.652601 5.606170 41 H 6.571878 4.508087 2.586707 2.253560 3.769448 42 H 8.859222 4.504276 2.586739 5.984661 6.123931 43 H 7.343911 2.553641 4.504882 5.758809 5.451800 44 H 4.190471 2.293793 6.123857 3.357491 2.075344 45 H 3.522584 3.816731 6.768170 2.733657 2.039459 46 H 4.201005 4.644616 5.473597 2.608429 5.165202 47 H 3.440720 4.394341 6.573730 3.932240 5.958819 48 H 4.593729 3.480182 4.883787 3.354571 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403518 0.000000 9 N 9.126075 11.192788 7.630127 0.000000 10 C 1.317273 1.358438 5.700461 9.874527 0.000000 11 C 2.201627 1.317294 5.650806 11.289949 2.085760 12 C 2.433803 3.601490 3.366879 10.030868 3.471661 13 C 3.305596 4.410704 2.974063 10.015599 4.294550 14 C 4.606061 5.896708 2.478265 10.049567 5.724239 15 C 5.736121 6.928361 3.180147 10.371201 6.777476 16 C 4.699855 6.424959 1.299645 8.886713 5.969726 17 C 6.021831 8.041724 2.302619 7.750643 7.334614 18 C 5.220222 7.349245 1.381459 6.858761 6.519139 19 C 8.197023 10.324687 6.490040 1.156965 9.031850 20 C 5.593688 7.829773 2.467053 5.385128 6.804559 21 C 6.492885 8.744553 3.729573 4.826004 7.658775 22 C 7.211384 9.455619 4.874433 3.504826 8.265064 23 C 7.140177 9.337870 5.087539 2.591577 8.097763 24 C 6.328472 8.482477 4.253389 3.507619 7.288633 25 C 5.503255 7.689459 2.874847 4.829183 6.601166 26 C 4.050941 4.386447 4.434771 11.359032 4.682197 27 C 4.430515 4.484128 5.200337 11.544823 4.808415 28 C 5.519357 5.071427 6.546355 12.862780 5.666721 29 C 6.209816 5.545579 7.213224 13.940852 6.346474 30 C 5.946009 5.462885 6.687084 13.797207 6.251080 31 C 4.933666 4.903659 5.360351 12.570283 5.468111 32 H 2.097514 2.150112 6.315026 9.560572 1.080776 33 H 3.230456 2.143937 6.154085 12.242296 3.145044 34 H 3.194365 4.962597 1.955001 8.166179 4.319775 35 H 5.088854 6.145446 3.317596 10.940949 6.150019 36 H 6.893193 8.935751 3.344482 7.700190 8.190595 37 H 6.857764 9.067897 4.065312 5.629716 8.050562 38 H 8.037309 10.262336 5.831528 3.484041 9.058576 39 H 6.592025 8.627464 4.893831 3.489340 7.429377 40 H 5.102282 7.179894 2.528549 5.643157 6.177568 41 H 4.216871 4.530048 4.953500 10.749838 4.598677 42 H 7.157486 6.272618 8.286141 14.944532 7.173648 43 H 6.738402 6.140211 7.440222 14.700197 7.020501 44 H 3.260410 3.963805 4.084836 10.963420 4.120341 45 H 2.509947 4.179079 2.754976 9.207423 3.738193 46 H 5.625045 6.938768 3.005925 9.654462 6.645542 47 H 6.629966 7.919571 3.470358 10.540744 7.734838 48 H 6.094968 6.952549 4.187799 11.337917 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801045 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561282 1.535069 0.000000 16 C 5.456880 2.975871 2.527187 1.506703 2.481806 17 C 7.230664 4.805998 4.827229 3.916560 4.667319 18 C 6.670959 4.391132 4.280516 3.673817 4.351481 19 C 10.335383 8.959416 8.936865 8.923734 9.274874 20 C 7.370405 5.364967 5.292842 4.938516 5.488141 21 C 8.349508 6.398490 6.529743 6.144854 6.774797 22 C 9.219707 7.474785 7.595515 7.342141 7.890757 23 C 9.218271 7.666787 7.632429 7.541539 7.939977 24 C 8.339362 6.828918 6.607425 6.601070 6.881225 25 C 7.372637 5.635459 5.354673 5.241007 5.571225 26 C 3.312736 2.514788 1.525448 2.537097 3.000096 27 C 3.714736 3.580271 2.535294 3.621696 3.665545 28 C 4.381199 4.715811 3.805695 4.765108 4.657542 29 C 4.703035 5.072917 4.347159 5.118546 5.098355 30 C 4.386481 4.384753 3.844004 4.416998 4.641247 31 C 3.696646 3.103811 2.557417 3.121888 3.619739 32 H 3.128811 4.457660 5.221273 6.625655 7.626163 33 H 1.080463 2.866002 3.582475 4.881409 5.917502 34 H 4.338359 2.647767 1.931232 2.503913 3.102229 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154713 5.766965 5.886566 4.952449 5.664190 37 H 8.592829 6.547685 6.816042 6.306841 7.048670 38 H 10.053744 8.333337 8.554988 8.272090 8.869213 39 H 8.586409 7.286722 6.950441 7.077781 7.223705 40 H 6.827706 5.151593 4.641307 4.617611 4.798630 41 H 3.987658 3.823205 2.730369 3.865652 3.818623 42 H 5.533648 6.119653 5.429922 6.168926 6.062169 43 H 5.039561 5.061268 4.689256 5.087832 5.352314 44 H 2.734933 1.090096 2.183881 2.822807 4.232999 45 H 3.301402 1.089498 2.177311 2.731749 4.177413 46 H 6.054656 4.216481 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738905 6.607510 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228168 0.000000 21 C 4.718311 3.028610 2.501398 3.717470 1.398619 22 C 5.973411 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267213 1.434613 2.793557 24 C 5.540450 4.933043 3.762724 2.453573 2.418296 25 C 4.158735 3.753399 2.486607 3.719397 1.397761 26 C 3.869807 6.254687 5.767871 10.308139 6.777411 27 C 4.880027 7.248859 6.573119 10.558002 7.394241 28 C 6.129725 8.535386 7.921594 11.895711 8.771854 29 C 6.575766 8.987853 8.559757 12.934516 9.560392 30 C 5.868087 8.212970 7.964353 12.740877 9.099208 31 C 4.528522 6.854989 6.612104 11.494069 7.768916 32 H 6.749545 7.925235 7.022351 8.811706 7.094466 33 H 5.745171 7.656536 7.228625 11.258699 8.076335 34 H 2.469004 4.220074 3.205839 7.110684 3.805756 35 H 2.119847 4.263610 4.330990 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596956 2.931538 37 H 4.821463 2.743587 2.723886 4.582666 2.157448 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182478 5.870401 4.631770 2.672967 3.401105 40 H 3.779350 4.020154 2.684686 4.592768 2.146740 41 H 4.903656 7.155055 6.305178 9.805962 6.940208 42 H 7.639348 10.053361 9.635626 13.953610 10.630650 43 H 6.506933 8.764949 8.657312 13.625831 9.867031 44 H 3.398052 5.168772 5.020369 9.876416 6.134000 45 H 2.560499 3.945754 3.543679 8.122154 4.482041 46 H 2.769921 4.798405 4.201917 8.595182 5.103461 47 H 2.685978 4.466582 4.389350 9.435864 5.581483 48 H 3.436686 5.699919 5.408047 10.257096 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040895 9.082714 9.042491 7.942156 6.732842 27 C 8.717579 9.627872 9.390114 8.176982 7.091302 28 C 10.097753 11.009893 10.750479 9.516804 8.453493 29 C 10.848411 11.859585 11.726867 10.548804 9.404985 30 C 10.320806 11.430464 11.459396 10.376074 9.145196 31 C 8.966015 10.097970 10.185436 9.152732 7.891726 32 H 7.855113 8.292047 8.021448 7.269428 6.775241 33 H 9.084467 10.038625 10.092035 9.194104 8.147757 34 H 5.126707 6.014282 5.856837 4.743273 3.560548 35 H 6.797674 8.066557 8.396306 7.543776 6.170809 36 H 2.929199 4.245970 5.260068 5.268873 4.273231 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282443 9.078470 8.709056 7.443288 6.458507 42 H 11.925466 12.926082 12.765317 11.567003 10.444365 43 H 11.040935 12.202736 12.315652 11.279319 10.015979 44 H 7.088904 8.242553 8.555243 7.784621 6.554399 45 H 5.413230 6.510737 6.810509 6.097410 4.912163 46 H 6.457251 7.444830 7.323607 6.168211 4.937901 47 H 6.777366 7.933158 8.086293 7.122022 5.809916 48 H 7.837637 8.941630 8.944124 7.835749 6.553171 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656158 5.649892 6.484468 7.252512 7.258339 33 H 3.142406 3.628099 4.034514 4.052578 3.612983 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041292 4.089306 36 H 7.308594 8.324097 9.605184 10.027069 9.207985 37 H 8.336803 9.153526 10.518911 11.155218 10.503600 38 H 10.057920 10.648530 12.032132 12.851665 12.376146 39 H 8.168908 8.220484 9.508696 10.633692 10.601932 40 H 5.918599 6.161045 7.501574 8.503041 8.335594 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024022 45 H 3.460243 4.489878 5.708541 6.125553 5.417829 46 H 3.319337 3.650765 4.733181 5.439850 5.223316 47 H 4.010574 4.727226 5.639677 5.964330 5.413314 48 H 2.673696 3.195866 3.932199 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949143 4.921897 0.000000 35 H 2.822886 7.125386 4.809193 3.502663 0.000000 36 H 7.853012 8.730456 8.587277 5.259494 5.208007 37 H 9.127588 8.313442 9.264081 5.654012 6.806364 38 H 11.028568 9.041775 10.877262 7.036085 8.933868 39 H 9.453533 7.321973 9.464179 5.025977 8.083250 40 H 7.140076 6.421683 7.561853 2.777179 5.630805 41 H 3.363076 5.298600 4.172502 3.177010 4.518750 42 H 3.383904 8.037445 4.816950 6.932152 6.048092 43 H 2.131886 8.047871 4.133096 6.555889 4.557087 44 H 2.787652 5.156050 2.701674 3.637426 2.575941 45 H 4.093569 4.586324 3.795191 2.552130 3.022852 46 H 4.244919 7.387761 6.231214 2.675509 3.059592 47 H 4.434741 8.578297 6.847062 3.910605 2.518629 48 H 3.076741 7.890723 5.746375 3.774046 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317752 0.000000 38 H 4.710033 2.458079 0.000000 39 H 6.280589 4.949823 4.294459 0.000000 40 H 4.741466 4.290158 4.949891 2.472456 0.000000 41 H 8.230989 8.829778 10.121354 7.384096 5.482580 42 H 11.088491 12.237611 13.923252 11.611245 9.522315 43 H 9.710552 11.139522 13.116368 11.558382 9.249113 44 H 6.064548 7.097479 9.047512 8.299544 6.114890 45 H 4.854246 5.511535 7.326983 6.669350 4.602978 46 H 5.806716 6.889502 8.470139 6.394045 4.056486 47 H 5.354217 6.961468 8.863265 7.540232 5.150376 48 H 6.693294 8.112037 9.929969 8.103277 5.716625 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461783 5.954647 4.498829 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491738 6.394778 6.057143 4.763916 4.402876 47 H 4.895607 6.878812 5.992310 4.923307 4.823438 48 H 3.557409 5.140406 4.555971 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982566817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000023 0.000009 -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 3.44D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2134 334. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000354 -0.000000454 -0.000000431 2 9 0.000000079 0.000000083 -0.000000158 3 9 0.000000794 0.000000784 0.000000248 4 8 0.000000406 0.000000136 0.000000058 5 7 -0.000000298 0.000000505 0.000000450 6 7 -0.000000212 0.000000105 0.000000469 7 7 -0.000000036 0.000000399 0.000000649 8 7 -0.000000261 -0.000000053 -0.000000483 9 7 -0.000000416 -0.000000360 -0.000000052 10 6 -0.000000407 0.000000261 0.000000911 11 6 -0.000000733 -0.000000220 0.000000633 12 6 0.000000043 0.000000014 0.000000025 13 6 -0.000000274 0.000000147 0.000000170 14 6 0.000000237 0.000000102 -0.000000266 15 6 0.000000195 0.000000033 -0.000000350 16 6 0.000000382 -0.000000464 -0.000000142 17 6 -0.000000295 -0.000000499 -0.000000586 18 6 -0.000000051 -0.000000441 -0.000000309 19 6 -0.000000539 -0.000000258 -0.000000244 20 6 -0.000000230 -0.000000352 -0.000000274 21 6 -0.000000386 -0.000000682 -0.000000162 22 6 -0.000000439 -0.000000569 -0.000000323 23 6 -0.000000162 -0.000000471 -0.000000032 24 6 -0.000000181 -0.000000175 -0.000000006 25 6 0.000000157 -0.000000198 -0.000000249 26 6 0.000000351 0.000000230 0.000000083 27 6 0.000000457 0.000000411 0.000000226 28 6 0.000000250 0.000000747 0.000000482 29 6 0.000000547 0.000000589 0.000000099 30 6 0.000000375 0.000000401 0.000000186 31 6 0.000000212 0.000000312 -0.000000017 32 1 -0.000000405 0.000000334 0.000000852 33 1 -0.000000109 0.000000398 0.000000559 34 1 0.000000106 0.000000111 -0.000000048 35 1 0.000000096 -0.000000139 -0.000000213 36 1 -0.000000322 -0.000000693 -0.000000604 37 1 -0.000000453 -0.000000794 -0.000000324 38 1 -0.000000617 -0.000000720 -0.000000268 39 1 0.000000007 -0.000000013 -0.000000061 40 1 0.000000111 -0.000000060 -0.000000076 41 1 0.000000380 0.000000538 0.000000254 42 1 0.000000586 0.000000741 0.000000307 43 1 0.000000322 0.000000376 0.000000103 44 1 -0.000000198 -0.000000133 0.000000179 45 1 -0.000000309 -0.000000141 0.000000059 46 1 0.000000534 0.000000112 -0.000000322 47 1 0.000000531 -0.000000070 -0.000000598 48 1 0.000000532 0.000000093 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 RMS 0.000000380 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 0.000000089 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 14 113 DE= 5.91D-11 DEPred=-1.89D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.47221754D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37030 0.62970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.510537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973630 7.928306 6.666321 2 9 0 -2.012127 10.806856 2.820627 3 9 0 2.347936 9.408364 -0.072974 4 8 0 1.087465 8.426229 4.446922 5 7 0 1.127594 11.186088 5.097253 6 7 0 2.117630 10.906775 5.974737 7 7 0 2.737406 12.579404 4.591099 8 7 0 -0.487009 7.382606 6.488840 9 7 0 3.761055 4.252741 12.000350 10 6 0 3.055593 11.765467 5.631107 11 6 0 1.519783 12.182383 4.282825 12 6 0 -0.105041 10.428597 5.106128 13 6 0 -0.056468 9.192654 4.168623 14 6 0 -1.346571 8.331806 4.367056 15 6 0 -1.353513 7.107219 3.441434 16 6 0 -1.470716 7.876729 5.798016 17 6 0 -2.190347 7.236033 8.031310 18 6 0 -0.870739 7.019001 7.765153 19 6 0 2.981794 4.723977 11.286728 20 6 0 0.123782 6.437847 8.684454 21 6 0 -0.112227 6.381173 10.061851 22 6 0 0.818523 5.818598 10.917112 23 6 0 2.013402 5.306749 10.403150 24 6 0 2.264200 5.366760 9.030202 25 6 0 1.324709 5.928515 8.182365 26 6 0 0.058021 9.654069 2.719147 27 6 0 1.168258 9.311377 1.951945 28 6 0 1.265864 9.754706 0.644585 29 6 0 0.293965 10.539146 0.050134 30 6 0 -0.818774 10.888932 0.804414 31 6 0 -0.913279 10.444057 2.109436 32 1 0 4.001375 11.812108 6.152066 33 1 0 0.892571 12.581581 3.498832 34 1 0 0.947417 8.008160 5.317033 35 1 0 -2.208148 8.960396 4.132000 36 1 0 -2.740267 7.012011 8.932414 37 1 0 -1.024463 6.795856 10.475528 38 1 0 0.629880 5.780487 11.983614 39 1 0 3.192004 4.971241 8.633536 40 1 0 1.514400 5.970812 7.117115 41 1 0 1.950700 8.702592 2.383679 42 1 0 0.410668 10.865267 -0.976103 43 1 0 -1.614033 11.500567 0.395474 44 1 0 -0.926996 11.085909 4.822156 45 1 0 -0.255370 10.104994 6.135539 46 1 0 -0.463320 6.500791 3.615263 47 1 0 -2.237196 6.493040 3.627213 48 1 0 -1.365123 7.414033 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233165 4.794042 0.000000 5 N 5.467647 3.896753 5.601855 2.835729 0.000000 6 N 5.938897 5.197430 6.234828 3.090075 1.352097 7 N 7.652137 5.369782 5.653385 4.471236 2.188382 8 N 2.551974 5.244737 7.429537 2.781645 4.360039 9 N 9.344390 12.670965 13.203882 9.034399 10.132086 10 C 7.221289 5.873629 6.212346 4.052941 2.082753 11 C 6.630912 4.062571 5.230106 3.784510 1.345254 12 C 4.112721 3.000595 5.820745 2.422003 1.446810 13 C 4.043131 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875561 2.437175 3.847285 15 C 3.701197 3.808738 5.598844 2.951130 5.053197 16 C 1.736481 4.212317 7.169137 2.944774 4.265459 17 C 1.719293 6.319316 9.539101 5.000845 5.934674 18 C 2.540948 6.332373 8.803701 4.101891 5.336257 19 C 8.190419 11.559218 12.303986 8.004879 9.138191 20 C 3.986012 7.618058 9.511223 4.779019 6.035018 21 C 4.702220 8.696644 10.859603 6.094994 7.019374 22 C 6.074579 9.922115 11.662226 6.981076 7.923145 23 C 6.760691 10.195622 11.255413 6.787132 7.968929 24 C 6.291607 9.297335 9.960391 5.634848 7.115092 25 C 4.977275 7.980032 9.017037 4.499822 6.099086 26 C 5.267766 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942247 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722829 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999942 6.947749 6.874807 4.781481 3.124603 33 H 6.828871 3.470862 4.994517 4.266592 2.134850 34 H 4.147477 4.777410 5.742317 0.975443 3.190610 35 H 2.841471 2.273222 6.216139 3.353442 4.124632 36 H 2.455449 7.230835 10.617407 6.063924 6.862341 37 H 4.426257 8.698340 11.378452 6.592605 7.268517 38 H 6.772888 10.779838 12.707262 8.000691 8.768707 39 H 7.115421 9.743064 9.808355 5.821836 7.442541 40 H 4.917054 7.367735 8.013047 3.652571 5.606119 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123933 43 H 7.343915 2.553641 4.504882 5.758809 5.451801 44 H 4.190479 2.293795 6.123858 3.357491 2.075344 45 H 3.522591 3.816733 6.768171 2.733658 2.039459 46 H 4.201002 4.644615 5.473594 2.608429 5.165201 47 H 3.440712 4.394342 6.573731 3.932240 5.958819 48 H 4.593724 3.480181 4.883789 3.354574 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403514 0.000000 9 N 9.126063 11.192773 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874512 0.000000 11 C 2.201627 1.317294 5.650803 11.289938 2.085760 12 C 2.433803 3.601489 3.366877 10.030862 3.471661 13 C 3.305595 4.410702 2.974063 10.015596 4.294549 14 C 4.606060 5.896707 2.478265 10.049567 5.724238 15 C 5.736120 6.928359 3.180149 10.371205 6.777474 16 C 4.699855 6.424959 1.299645 8.886713 5.969725 17 C 6.021836 8.041730 2.302619 7.750645 7.334619 18 C 5.220222 7.349245 1.381459 6.858762 6.519139 19 C 8.197012 10.324674 6.490040 1.156965 9.031836 20 C 5.593685 7.829770 2.467054 5.385128 6.804555 21 C 6.492907 8.744576 3.729576 4.826004 7.658799 22 C 7.211400 9.455636 4.874435 3.504826 8.265082 23 C 7.140168 9.337860 5.087539 2.591577 8.097752 24 C 6.328437 8.482440 4.253387 3.507619 7.288594 25 C 5.503219 7.689424 2.874844 4.829183 6.601128 26 C 4.050941 4.386444 4.434771 11.359029 4.682194 27 C 4.430514 4.484123 5.200336 11.544819 4.808412 28 C 5.519356 5.071423 6.546354 12.862776 5.666718 29 C 6.209816 5.545576 7.213224 13.940848 6.346472 30 C 5.946009 5.462883 6.687084 13.797204 6.251079 31 C 4.933666 4.903657 5.360352 12.570281 5.468110 32 H 2.097515 2.150112 6.315021 9.560554 1.080776 33 H 3.230456 2.143937 6.154083 12.242287 3.145044 34 H 3.194361 4.962592 1.955001 8.166177 4.319769 35 H 5.088853 6.145445 3.317596 10.940948 6.150017 36 H 6.893199 8.935758 3.344482 7.700194 8.190602 37 H 6.857808 9.067943 4.065318 5.629715 8.050609 38 H 8.037340 10.262369 5.831532 3.484041 9.058610 39 H 6.591969 8.627405 4.893827 3.489340 7.429314 40 H 5.102220 7.179832 2.528543 5.643156 6.177501 41 H 4.216869 4.530042 4.953498 10.749834 4.598672 42 H 7.157486 6.272615 8.286141 14.944528 7.173646 43 H 6.738403 6.140210 7.440222 14.700194 7.020501 44 H 3.260411 3.963806 4.084835 10.963415 4.120342 45 H 2.509948 4.179080 2.754974 9.207418 3.738194 46 H 5.625043 6.938763 3.005929 9.654469 6.645539 47 H 6.629965 7.919569 3.470359 10.540749 7.734836 48 H 6.094969 6.952548 4.187802 11.337923 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527188 1.506703 2.481805 17 C 7.230669 4.806003 4.827230 3.916559 4.667316 18 C 6.670960 4.391133 4.280517 3.673818 4.351482 19 C 10.335373 8.959411 8.936863 8.923734 9.274878 20 C 7.370403 5.364966 5.292842 4.938517 5.488143 21 C 8.349529 6.398507 6.529753 6.144858 6.774796 22 C 9.219722 7.474798 7.595523 7.342144 7.890756 23 C 9.218263 7.666784 7.632427 7.541540 7.939981 24 C 8.339332 6.828899 6.607414 6.601068 6.881233 25 C 7.372607 5.635438 5.354660 5.241005 5.571233 26 C 3.312734 2.514788 1.525448 2.537097 3.000095 27 C 3.714734 3.580271 2.535294 3.621696 3.665545 28 C 4.381197 4.715811 3.805695 4.765108 4.657541 29 C 4.703034 5.072918 4.347159 5.118546 5.098355 30 C 4.386480 4.384754 3.844005 4.416999 4.641247 31 C 3.696646 3.103812 2.557417 3.121889 3.619739 32 H 3.128811 4.457660 5.221271 6.625653 7.626160 33 H 1.080463 2.866002 3.582474 4.881409 5.917502 34 H 4.338355 2.647766 1.931232 2.503914 3.102232 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154719 5.766970 5.886568 4.952448 5.664186 37 H 8.592871 6.547718 6.816062 6.306848 7.048666 38 H 10.053773 8.333358 8.555001 8.272095 8.869211 39 H 8.586360 7.286691 6.950421 7.077777 7.223715 40 H 6.827653 5.151554 4.641282 4.617605 4.798643 41 H 3.987655 3.823205 2.730369 3.865652 3.818623 42 H 5.533647 6.119654 5.429922 6.168926 6.062169 43 H 5.039561 5.061268 4.689256 5.087833 5.352313 44 H 2.734933 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054653 4.216480 2.778104 2.167474 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228169 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453573 2.418296 25 C 4.158733 3.753403 2.486608 3.719397 1.397761 26 C 3.869807 6.254689 5.767872 10.308137 6.777411 27 C 4.880027 7.248859 6.573118 10.557998 7.394240 28 C 6.129724 8.535386 7.921593 11.895707 8.771853 29 C 6.575766 8.987854 8.559758 12.934513 9.560392 30 C 5.868088 8.212972 7.964355 12.740874 9.099209 31 C 4.528524 6.854991 6.612106 11.494067 7.768917 32 H 6.749544 7.925240 7.022351 8.811690 7.094461 33 H 5.745173 7.656541 7.228627 11.258690 8.076334 34 H 2.469005 4.220075 3.205840 7.110682 3.805756 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821468 2.743582 2.723887 4.582665 2.157448 38 H 6.860639 5.068826 4.645556 2.670836 3.401869 39 H 6.182476 5.870406 4.631771 2.672967 3.401105 40 H 3.779347 4.020160 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053363 9.635627 13.953606 10.630649 43 H 6.506935 8.764952 8.657314 13.625829 9.867032 44 H 3.398054 5.168778 5.020372 9.876411 6.134000 45 H 2.560499 3.945760 3.543681 8.122150 4.482041 46 H 2.769921 4.798403 4.201918 8.595188 5.103465 47 H 2.685976 4.466576 4.389349 9.435868 5.581483 48 H 3.436686 5.699916 5.408048 10.257101 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040904 9.082721 9.042489 7.942144 6.732830 27 C 8.717587 9.627879 9.390111 8.176969 7.091289 28 C 10.097761 11.009899 10.750476 9.516791 8.453480 29 C 10.848420 11.859592 11.726865 10.548792 9.404973 30 C 10.320816 11.430472 11.459394 10.376064 9.145185 31 C 8.966026 10.097978 10.185435 9.152722 7.891715 32 H 7.855138 8.292066 8.021436 7.269384 6.775199 33 H 9.084487 10.038640 10.092029 9.194078 8.147731 34 H 5.126717 6.014289 5.856836 4.743262 3.560533 35 H 6.797678 8.066559 8.396306 7.543773 6.170806 36 H 2.929194 4.245968 5.260071 5.268880 4.273238 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282451 9.078476 8.709053 7.443274 6.458493 42 H 11.925475 12.926088 12.765315 11.566991 10.444353 43 H 11.040945 12.202744 12.315651 11.279309 10.015969 44 H 7.088921 8.242566 8.555240 7.784603 6.554379 45 H 5.413249 6.510751 6.810505 6.097390 4.912141 46 H 6.457250 7.444831 7.323613 6.168222 4.937911 47 H 6.777358 7.933153 8.086297 7.122034 5.809928 48 H 7.837637 8.941631 8.944129 7.835756 6.553178 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484464 7.252509 7.258338 33 H 3.142405 3.628099 4.034514 4.052578 3.612984 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308596 8.324098 9.605185 10.027070 9.207988 37 H 8.336822 9.153543 10.518928 11.155237 10.503620 38 H 10.057933 10.648541 12.032143 12.851677 12.376160 39 H 8.168888 8.220463 9.508675 10.633672 10.601913 40 H 5.918576 6.161021 7.501551 8.503020 8.335574 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650763 4.733177 5.439846 5.223313 47 H 4.010575 4.727226 5.639678 5.964331 5.413315 48 H 2.673697 3.195869 3.932201 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949137 4.921895 0.000000 35 H 2.822888 7.125384 4.809194 3.502663 0.000000 36 H 7.853015 8.730463 8.587283 5.259496 5.208006 37 H 9.127608 8.313492 9.264120 5.654030 6.806372 38 H 11.028582 9.041813 10.877289 7.036096 8.933872 39 H 9.453515 7.321901 9.464136 5.025957 8.083245 40 H 7.140055 6.421612 7.561806 2.777148 5.630799 41 H 3.363077 5.298594 4.172501 3.177009 4.518751 42 H 3.383904 8.037442 4.816950 6.932151 6.048094 43 H 2.131886 8.047870 4.133097 6.555889 4.557090 44 H 2.787653 5.156051 2.701674 3.637425 2.575940 45 H 4.093570 4.586325 3.795191 2.552129 3.022849 46 H 4.244917 7.387757 6.231212 2.675512 3.059592 47 H 4.434742 8.578294 6.847062 3.910606 2.518630 48 H 3.076741 7.890722 5.746376 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317738 0.000000 38 H 4.710028 2.458078 0.000000 39 H 6.280598 4.949823 4.294459 0.000000 40 H 4.741476 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829794 10.121365 7.384073 5.482554 42 H 11.088493 12.237629 13.923265 11.611225 9.522294 43 H 9.710555 11.139542 13.116381 11.558364 9.249094 44 H 6.064554 7.097512 9.047533 8.299515 6.114856 45 H 4.854252 5.511570 7.327005 6.669318 4.602938 46 H 5.806714 6.889498 8.470137 6.394059 4.056504 47 H 5.354210 6.961454 8.863255 7.540250 5.150399 48 H 6.693290 8.112036 9.929968 8.103286 5.716636 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394774 6.057140 4.763915 4.402876 47 H 4.895607 6.878813 5.992311 4.923307 4.823437 48 H 3.557412 5.140407 4.555969 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984144935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000013 -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 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000112 -0.000000477 -0.000000491 2 9 0.000000099 0.000000050 -0.000000093 3 9 0.000000680 0.000000832 0.000000336 4 8 0.000000274 0.000000184 0.000000047 5 7 -0.000000409 0.000000224 0.000000373 6 7 -0.000000128 0.000000044 0.000000674 7 7 -0.000000310 0.000000232 0.000000835 8 7 -0.000000022 -0.000000175 -0.000000323 9 7 -0.000000307 -0.000000437 0.000000060 10 6 -0.000000404 0.000000441 0.000000634 11 6 -0.000000192 0.000000277 0.000000519 12 6 -0.000000173 -0.000000076 0.000000077 13 6 -0.000000047 0.000000093 0.000000091 14 6 0.000000207 -0.000000000 -0.000000226 15 6 0.000000313 0.000000036 -0.000000378 16 6 -0.000000033 -0.000000242 -0.000000376 17 6 -0.000000173 -0.000000549 -0.000000571 18 6 -0.000000198 -0.000000449 -0.000000097 19 6 -0.000000715 -0.000000148 -0.000000412 20 6 -0.000000201 -0.000000353 -0.000000346 21 6 -0.000000351 -0.000000587 -0.000000228 22 6 -0.000000260 -0.000000597 -0.000000290 23 6 -0.000000181 -0.000000460 -0.000000056 24 6 -0.000000209 -0.000000236 0.000000057 25 6 0.000000050 -0.000000271 -0.000000131 26 6 0.000000292 0.000000262 0.000000099 27 6 0.000000430 0.000000453 0.000000205 28 6 0.000000436 0.000000684 0.000000318 29 6 0.000000521 0.000000602 0.000000170 30 6 0.000000364 0.000000406 0.000000131 31 6 0.000000178 0.000000301 0.000000032 32 1 -0.000000478 0.000000309 0.000000859 33 1 -0.000000173 0.000000306 0.000000548 34 1 0.000000088 0.000000081 0.000000018 35 1 0.000000123 -0.000000131 -0.000000252 36 1 -0.000000298 -0.000000713 -0.000000597 37 1 -0.000000460 -0.000000683 -0.000000343 38 1 -0.000000572 -0.000000649 -0.000000297 39 1 -0.000000083 -0.000000074 -0.000000049 40 1 0.000000057 -0.000000112 -0.000000140 41 1 0.000000390 0.000000530 0.000000249 42 1 0.000000593 0.000000740 0.000000291 43 1 0.000000334 0.000000365 0.000000091 44 1 -0.000000199 -0.000000079 0.000000144 45 1 -0.000000276 -0.000000141 0.000000123 46 1 0.000000502 0.000000115 -0.000000328 47 1 0.000000501 -0.000000063 -0.000000583 48 1 0.000000530 0.000000135 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000071 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 114 DE= 7.73D-12 DEPred=-3.51D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.24430161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57927 0.42073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 -0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 -0.00000 0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 0.00000 1.92159 A34 1.92808 0.00000 -0.00000 0.00000 -0.00000 1.92808 A35 1.93305 0.00000 -0.00000 0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 0.00000 -0.00000 0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 0.00000 2.08593 A47 2.20692 0.00000 -0.00000 0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09372 0.00000 -0.00000 0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 -0.00000 0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 0.00000 2.07799 A54 2.09054 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.164159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928306 6.666321 2 9 0 -2.012128 10.806853 2.820625 3 9 0 2.347939 9.408367 -0.072972 4 8 0 1.087466 8.426232 4.446923 5 7 0 1.127591 11.186090 5.097253 6 7 0 2.117625 10.906779 5.974740 7 7 0 2.737402 12.579407 4.591102 8 7 0 -0.487008 7.382605 6.488840 9 7 0 3.761053 4.252736 12.000348 10 6 0 3.055588 11.765472 5.631111 11 6 0 1.519781 12.182384 4.282826 12 6 0 -0.105043 10.428598 5.106127 13 6 0 -0.056468 9.192655 4.168623 14 6 0 -1.346570 8.331805 4.367055 15 6 0 -1.353510 7.107218 3.441434 16 6 0 -1.470715 7.876728 5.798015 17 6 0 -2.190345 7.236034 8.031310 18 6 0 -0.870738 7.019002 7.765152 19 6 0 2.981793 4.723973 11.286726 20 6 0 0.123783 6.437847 8.684453 21 6 0 -0.112220 6.381185 10.061853 22 6 0 0.818530 5.818609 10.917112 23 6 0 2.013402 5.306746 10.403149 24 6 0 2.264193 5.366744 9.030199 25 6 0 1.324703 5.928500 8.182362 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168259 9.311380 1.951945 28 6 0 1.265866 9.754708 0.644585 29 6 0 0.293966 10.539146 0.050134 30 6 0 -0.818774 10.888930 0.804413 31 6 0 -0.913279 10.444055 2.109435 32 1 0 4.001368 11.812115 6.152073 33 1 0 0.892570 12.581581 3.498831 34 1 0 0.947417 8.008162 5.317034 35 1 0 -2.208148 8.960394 4.131998 36 1 0 -2.740265 7.012013 8.932414 37 1 0 -1.024450 6.795879 10.475530 38 1 0 0.629892 5.780508 11.983616 39 1 0 3.191993 4.971214 8.633532 40 1 0 1.514389 5.970788 7.117111 41 1 0 1.950702 8.702595 2.383680 42 1 0 0.410669 10.865267 -0.976103 43 1 0 -1.614034 11.500565 0.395472 44 1 0 -0.926998 11.085909 4.822153 45 1 0 -0.255373 10.104996 6.135539 46 1 0 -0.463316 6.500791 3.615263 47 1 0 -2.237192 6.493038 3.627212 48 1 0 -1.365119 7.414031 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794042 0.000000 5 N 5.467644 3.896754 5.601855 2.835728 0.000000 6 N 5.938893 5.197431 6.234830 3.090076 1.352097 7 N 7.652134 5.369784 5.653385 4.471235 2.188382 8 N 2.551974 5.244737 7.429537 2.781645 4.360039 9 N 9.344389 12.670967 13.203882 9.034399 10.132090 10 C 7.221285 5.873630 6.212349 4.052941 2.082753 11 C 6.630909 4.062573 5.230105 3.784509 1.345254 12 C 4.112718 3.000595 5.820744 2.422003 1.446810 13 C 4.043130 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437175 3.847285 15 C 3.701198 3.808738 5.598845 2.951130 5.053196 16 C 1.736481 4.212317 7.169138 2.944774 4.265459 17 C 1.719293 6.319315 9.539101 5.000844 5.934672 18 C 2.540948 6.332372 8.803701 4.101890 5.336256 19 C 8.190418 11.559219 12.303986 8.004880 9.138194 20 C 3.986012 7.618059 9.511223 4.779019 6.035018 21 C 4.702221 8.696641 10.859599 6.094989 7.019365 22 C 6.074580 9.922112 11.662222 6.981072 7.923139 23 C 6.760691 10.195623 11.255413 6.787133 7.968932 24 C 6.291606 9.297340 9.960395 5.634853 7.115104 25 C 4.977275 7.980037 9.017042 4.499828 6.099098 26 C 5.267765 2.371651 3.619395 2.356385 3.024311 27 C 6.425999 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031681 4.679127 29 C 7.827362 3.614604 2.347897 4.942247 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722830 31 C 5.598147 1.358265 4.058460 3.679462 3.693619 32 H 7.999938 6.947750 6.874810 4.781482 3.124603 33 H 6.828869 3.470863 4.994513 4.266590 2.134850 34 H 4.147476 4.777410 5.742317 0.975443 3.190610 35 H 2.841471 2.273221 6.216139 3.353442 4.124633 36 H 2.455449 7.230834 10.617407 6.063923 6.862338 37 H 4.426258 8.698332 11.378445 6.592597 7.268500 38 H 6.772889 10.779834 12.707257 8.000685 8.768695 39 H 7.115420 9.743072 9.808363 5.821845 7.442560 40 H 4.917052 7.367744 8.013055 3.652584 5.606141 41 H 6.571878 4.508087 2.586707 2.253559 3.769448 42 H 8.859224 4.504276 2.586739 5.984660 6.123933 43 H 7.343914 2.553641 4.504882 5.758809 5.451802 44 H 4.190478 2.293795 6.123856 3.357491 2.075344 45 H 3.522587 3.816732 6.768171 2.733658 2.039459 46 H 4.201003 4.644614 5.473595 2.608429 5.165201 47 H 3.440715 4.394342 6.573731 3.932240 5.958819 48 H 4.593726 3.480180 4.883790 3.354573 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412280 6.403514 0.000000 9 N 9.126067 11.192777 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874516 0.000000 11 C 2.201627 1.317294 5.650804 11.289942 2.085760 12 C 2.433803 3.601489 3.366878 10.030866 3.471661 13 C 3.305596 4.410702 2.974063 10.015597 4.294549 14 C 4.606060 5.896707 2.478265 10.049567 5.724238 15 C 5.736121 6.928359 3.180148 10.371202 6.777474 16 C 4.699854 6.424958 1.299645 8.886713 5.969724 17 C 6.021832 8.041727 2.302619 7.750644 7.334615 18 C 5.220221 7.349244 1.381459 6.858761 6.519137 19 C 8.197016 10.324677 6.490040 1.156965 9.031840 20 C 5.593684 7.829770 2.467054 5.385128 6.804555 21 C 6.492896 8.744565 3.729575 4.826003 7.658787 22 C 7.211392 9.455627 4.874435 3.504826 8.265072 23 C 7.140170 9.337862 5.087539 2.591577 8.097755 24 C 6.328452 8.482454 4.253388 3.507619 7.288609 25 C 5.503234 7.689437 2.874845 4.829183 6.601142 26 C 4.050943 4.386445 4.434771 11.359029 4.682196 27 C 4.430516 4.484123 5.200336 11.544820 4.808414 28 C 5.519358 5.071423 6.546354 12.862776 5.666720 29 C 6.209818 5.545578 7.213224 13.940849 6.346474 30 C 5.946011 5.462885 6.687084 13.797205 6.251082 31 C 4.933668 4.903659 5.360352 12.570282 5.468112 32 H 2.097514 2.150112 6.315021 9.560559 1.080776 33 H 3.230456 2.143937 6.154084 12.242290 3.145044 34 H 3.194362 4.962591 1.955000 8.166178 4.319769 35 H 5.088853 6.145446 3.317596 10.940948 6.150018 36 H 6.893195 8.935755 3.344482 7.700192 8.190597 37 H 6.857787 9.067923 4.065315 5.629715 8.050587 38 H 8.037325 10.262354 5.831530 3.484041 9.058593 39 H 6.591993 8.627427 4.893829 3.489340 7.429339 40 H 5.102246 7.179856 2.528546 5.643156 6.177528 41 H 4.216871 4.530042 4.953498 10.749834 4.598673 42 H 7.157488 6.272617 8.286141 14.944528 7.173649 43 H 6.738404 6.140212 7.440222 14.700195 7.020503 44 H 3.260410 3.963806 4.084837 10.963419 4.120341 45 H 2.509947 4.179079 2.754975 9.207422 3.738194 46 H 5.625044 6.938763 3.005927 9.654465 6.645539 47 H 6.629965 7.919569 3.470358 10.540745 7.734836 48 H 6.094970 6.952548 4.187801 11.337920 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527187 1.506703 2.481805 17 C 7.230667 4.806001 4.827230 3.916559 4.667317 18 C 6.670959 4.391134 4.280517 3.673818 4.351481 19 C 10.335376 8.959414 8.936864 8.923734 9.274875 20 C 7.370403 5.364968 5.292842 4.938517 5.488142 21 C 8.349520 6.398501 6.529749 6.144856 6.774796 22 C 9.219715 7.474794 7.595519 7.342143 7.890756 23 C 9.218265 7.666787 7.632428 7.541540 7.939979 24 C 8.339344 6.828908 6.607419 6.601069 6.881230 25 C 7.372618 5.635448 5.354665 5.241006 5.571230 26 C 3.312734 2.514788 1.525449 2.537097 3.000095 27 C 3.714733 3.580271 2.535294 3.621696 3.665545 28 C 4.381196 4.715811 3.805695 4.765108 4.657542 29 C 4.703034 5.072918 4.347159 5.118546 5.098355 30 C 4.386481 4.384754 3.844005 4.416999 4.641247 31 C 3.696647 3.103812 2.557417 3.121889 3.619739 32 H 3.128811 4.457660 5.221272 6.625653 7.626161 33 H 1.080463 2.866002 3.582473 4.881409 5.917501 34 H 4.338355 2.647767 1.931232 2.503914 3.102232 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154717 5.766969 5.886567 4.952448 5.664187 37 H 8.592853 6.547705 6.816054 6.306845 7.048668 38 H 10.053760 8.333350 8.554996 8.272093 8.869211 39 H 8.586380 7.286705 6.950430 7.077779 7.223710 40 H 6.827674 5.151572 4.641293 4.617608 4.798637 41 H 3.987653 3.823205 2.730369 3.865652 3.818624 42 H 5.533648 6.119654 5.429922 6.168926 6.062169 43 H 5.039563 5.061268 4.689256 5.087833 5.352313 44 H 2.734933 1.090096 2.183880 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177412 46 H 6.054652 4.216480 2.778104 2.167474 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717470 1.398619 22 C 5.973412 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397761 26 C 3.869807 6.254689 5.767872 10.308138 6.777411 27 C 4.880027 7.248859 6.573118 10.557999 7.394240 28 C 6.129724 8.535386 7.921593 11.895707 8.771853 29 C 6.575766 8.987854 8.559758 12.934514 9.560392 30 C 5.868088 8.212972 7.964355 12.740875 9.099209 31 C 4.528524 6.854991 6.612106 11.494068 7.768917 32 H 6.749542 7.925235 7.022348 8.811694 7.094460 33 H 5.745172 7.656540 7.228627 11.258693 8.076335 34 H 2.469004 4.220075 3.205840 7.110682 3.805755 35 H 2.119847 4.263610 4.330990 9.801677 5.703157 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821466 2.743585 2.723887 4.582665 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182477 5.870404 4.631771 2.672966 3.401105 40 H 3.779348 4.020158 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053363 9.635627 13.953607 10.630649 43 H 6.506935 8.764951 8.657314 13.625829 9.867033 44 H 3.398054 5.168778 5.020372 9.876415 6.134002 45 H 2.560499 3.945758 3.543681 8.122154 4.482043 46 H 2.769921 4.798404 4.201918 8.595185 5.103463 47 H 2.685977 4.466578 4.389349 9.435865 5.581482 48 H 3.436686 5.699917 5.408048 10.257098 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040900 9.082718 9.042490 7.942149 6.732835 27 C 8.717583 9.627875 9.390112 8.176974 7.091294 28 C 10.097757 11.009895 10.750476 9.516796 8.453485 29 C 10.848416 11.859589 11.726866 10.548796 9.404978 30 C 10.320813 11.430469 11.459395 10.376068 9.145190 31 C 8.966022 10.097975 10.185436 9.152726 7.891720 32 H 7.855124 8.292055 8.021438 7.269401 6.775214 33 H 9.084479 10.038634 10.092031 9.194088 8.147741 34 H 5.126713 6.014286 5.856836 4.743267 3.560539 35 H 6.797676 8.066558 8.396306 7.543774 6.170807 36 H 2.929197 4.245969 5.260070 5.268877 4.273235 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282447 9.078473 8.709053 7.443279 6.458498 42 H 11.925471 12.926085 12.765315 11.566996 10.444358 43 H 11.040942 12.202742 12.315651 11.279314 10.015974 44 H 7.088916 8.242563 8.555243 7.784613 6.554389 45 H 5.413243 6.510747 6.810509 6.097401 4.912152 46 H 6.457251 7.444831 7.323610 6.168217 4.937907 47 H 6.777361 7.933154 8.086294 7.122028 5.809922 48 H 7.837637 8.941631 8.944127 7.835753 6.553176 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656158 5.649890 6.484467 7.252512 7.258341 33 H 3.142404 3.628095 4.034511 4.052576 3.612984 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308595 8.324097 9.605185 10.027070 9.207987 37 H 8.336814 9.153535 10.518920 11.155229 10.503613 38 H 10.057927 10.648536 12.032138 12.851672 12.376154 39 H 8.168896 8.220471 9.508683 10.633680 10.601921 40 H 5.918586 6.161031 7.501560 8.503028 8.335583 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319335 3.650763 4.733178 5.439847 5.223313 47 H 4.010575 4.727226 5.639678 5.964331 5.413315 48 H 2.673697 3.195869 3.932201 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436718 4.949138 4.921893 0.000000 35 H 2.822888 7.125384 4.809194 3.502663 0.000000 36 H 7.853015 8.730458 8.587282 5.259495 5.208007 37 H 9.127601 8.313467 9.264105 5.654022 6.806369 38 H 11.028577 9.041793 10.877278 7.036091 8.933871 39 H 9.453523 7.321929 9.464153 5.025966 8.083247 40 H 7.140064 6.421640 7.561825 2.777162 5.630802 41 H 3.363076 5.298597 4.172497 3.177009 4.518751 42 H 3.383904 8.037445 4.816948 6.932151 6.048094 43 H 2.131886 8.047873 4.133098 6.555889 4.557089 44 H 2.787652 5.156051 2.701675 3.637426 2.575941 45 H 4.093570 4.586325 3.795191 2.552130 3.022849 46 H 4.244917 7.387758 6.231211 2.675511 3.059592 47 H 4.434742 8.578294 6.847061 3.910606 2.518630 48 H 3.076740 7.890723 5.746374 3.774049 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317744 0.000000 38 H 4.710030 2.458078 0.000000 39 H 6.280594 4.949823 4.294459 0.000000 40 H 4.741472 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829787 10.121359 7.384082 5.482564 42 H 11.088493 12.237621 13.923259 11.611232 9.522302 43 H 9.710555 11.139535 13.116376 11.558371 9.249102 44 H 6.064553 7.097500 9.047526 8.299529 6.114872 45 H 4.854250 5.511556 7.326998 6.669334 4.602958 46 H 5.806715 6.889500 8.470138 6.394053 4.056496 47 H 5.354212 6.961459 8.863259 7.540241 5.150389 48 H 6.693291 8.112037 9.929968 8.103282 5.716631 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572739 7.183110 6.061513 1.771511 0.000000 46 H 3.491736 6.394775 6.057140 4.763915 4.402876 47 H 4.895608 6.878813 5.992311 4.923307 4.823437 48 H 3.557412 5.140407 4.555969 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983607757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 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 4.00D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000222 -0.000000460 -0.000000481 2 9 0.000000096 0.000000062 -0.000000096 3 9 0.000000695 0.000000815 0.000000316 4 8 0.000000277 0.000000184 0.000000059 5 7 -0.000000334 0.000000320 0.000000445 6 7 -0.000000257 0.000000107 0.000000529 7 7 -0.000000222 0.000000408 0.000000774 8 7 -0.000000125 -0.000000144 -0.000000275 9 7 -0.000000421 -0.000000350 -0.000000050 10 6 -0.000000357 0.000000258 0.000000721 11 6 -0.000000402 0.000000029 0.000000566 12 6 -0.000000096 -0.000000011 0.000000082 13 6 -0.000000063 0.000000133 0.000000104 14 6 0.000000225 0.000000025 -0.000000250 15 6 0.000000308 0.000000030 -0.000000377 16 6 0.000000126 -0.000000341 -0.000000255 17 6 -0.000000125 -0.000000570 -0.000000576 18 6 -0.000000117 -0.000000432 -0.000000245 19 6 -0.000000284 -0.000000417 -0.000000017 20 6 -0.000000232 -0.000000353 -0.000000359 21 6 -0.000000401 -0.000000657 -0.000000281 22 6 -0.000000568 -0.000000553 -0.000000243 23 6 -0.000000270 -0.000000400 -0.000000133 24 6 -0.000000157 -0.000000114 -0.000000210 25 6 0.000000022 -0.000000158 -0.000000173 26 6 0.000000300 0.000000247 0.000000098 27 6 0.000000417 0.000000444 0.000000211 28 6 0.000000400 0.000000692 0.000000355 29 6 0.000000526 0.000000596 0.000000158 30 6 0.000000370 0.000000413 0.000000145 31 6 0.000000208 0.000000290 0.000000029 32 1 -0.000000429 0.000000322 0.000000855 33 1 -0.000000149 0.000000340 0.000000558 34 1 0.000000094 0.000000076 0.000000002 35 1 0.000000102 -0.000000125 -0.000000252 36 1 -0.000000315 -0.000000714 -0.000000591 37 1 -0.000000490 -0.000000781 -0.000000342 38 1 -0.000000606 -0.000000745 -0.000000250 39 1 0.000000020 -0.000000010 -0.000000040 40 1 0.000000102 -0.000000037 -0.000000088 41 1 0.000000382 0.000000527 0.000000244 42 1 0.000000593 0.000000741 0.000000292 43 1 0.000000334 0.000000375 0.000000094 44 1 -0.000000193 -0.000000096 0.000000161 45 1 -0.000000283 -0.000000147 0.000000078 46 1 0.000000496 0.000000121 -0.000000328 47 1 0.000000496 -0.000000070 -0.000000583 48 1 0.000000529 0.000000129 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000855 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000083 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 115 DE= -6.59D-11 DEPred=-1.16D-11 R= 5.66D+00 Trust test= 5.66D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.04044482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37575 0.62425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.278916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973631 7.928304 6.666320 2 9 0 -2.012127 10.806856 2.820627 3 9 0 2.347937 9.408365 -0.072973 4 8 0 1.087465 8.426230 4.446922 5 7 0 1.127593 11.186088 5.097253 6 7 0 2.117629 10.906776 5.974737 7 7 0 2.737405 12.579404 4.591099 8 7 0 -0.487009 7.382605 6.488840 9 7 0 3.761055 4.252742 12.000350 10 6 0 3.055592 11.765468 5.631107 11 6 0 1.519782 12.182383 4.282825 12 6 0 -0.105041 10.428597 5.106128 13 6 0 -0.056468 9.192654 4.168623 14 6 0 -1.346571 8.331806 4.367055 15 6 0 -1.353512 7.107219 3.441434 16 6 0 -1.470716 7.876728 5.798015 17 6 0 -2.190347 7.236032 8.031309 18 6 0 -0.870739 7.019001 7.765152 19 6 0 2.981794 4.723978 11.286727 20 6 0 0.123783 6.437847 8.684454 21 6 0 -0.112225 6.381178 10.061852 22 6 0 0.818525 5.818603 10.917112 23 6 0 2.013402 5.306749 10.403150 24 6 0 2.264197 5.366755 9.030201 25 6 0 1.324707 5.928510 8.182364 26 6 0 0.058022 9.654069 2.719147 27 6 0 1.168258 9.311378 1.951945 28 6 0 1.265865 9.754707 0.644585 29 6 0 0.293966 10.539147 0.050135 30 6 0 -0.818773 10.888933 0.804414 31 6 0 -0.913279 10.444057 2.109436 32 1 0 4.001373 11.812109 6.152067 33 1 0 0.892570 12.581581 3.498832 34 1 0 0.947417 8.008160 5.317033 35 1 0 -2.208148 8.960396 4.131999 36 1 0 -2.740267 7.012009 8.932413 37 1 0 -1.024458 6.795864 10.475529 38 1 0 0.629884 5.780496 11.983615 39 1 0 3.192000 4.971232 8.633535 40 1 0 1.514396 5.970803 7.117113 41 1 0 1.950700 8.702593 2.383679 42 1 0 0.410669 10.865269 -0.976102 43 1 0 -1.614033 11.500568 0.395474 44 1 0 -0.926997 11.085908 4.822156 45 1 0 -0.255370 10.104994 6.135540 46 1 0 -0.463319 6.500791 3.615262 47 1 0 -2.237195 6.493040 3.627212 48 1 0 -1.365123 7.414032 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233165 4.794042 0.000000 5 N 5.467647 3.896753 5.601855 2.835729 0.000000 6 N 5.938898 5.197430 6.234828 3.090075 1.352097 7 N 7.652137 5.369781 5.653383 4.471236 2.188382 8 N 2.551974 5.244737 7.429537 2.781645 4.360039 9 N 9.344390 12.670965 13.203882 9.034398 10.132086 10 C 7.221289 5.873628 6.212346 4.052941 2.082753 11 C 6.630912 4.062570 5.230105 3.784509 1.345254 12 C 4.112720 3.000595 5.820745 2.422003 1.446810 13 C 4.043131 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701197 3.808739 5.598844 2.951130 5.053197 16 C 1.736481 4.212317 7.169137 2.944774 4.265459 17 C 1.719293 6.319316 9.539101 5.000845 5.934674 18 C 2.540948 6.332373 8.803701 4.101891 5.336257 19 C 8.190418 11.559217 12.303985 8.004879 9.138190 20 C 3.986012 7.618058 9.511223 4.779019 6.035018 21 C 4.702221 8.696643 10.859601 6.094992 7.019370 22 C 6.074580 9.922113 11.662224 6.981075 7.923142 23 C 6.760691 10.195622 11.255413 6.787132 7.968929 24 C 6.291606 9.297336 9.960392 5.634850 7.115096 25 C 4.977275 7.980034 9.017039 4.499824 6.099090 26 C 5.267766 2.371651 3.619395 2.356385 3.024310 27 C 6.426000 3.620209 2.345494 2.648571 3.661851 28 C 7.587514 4.072764 1.343772 4.031680 4.679126 29 C 7.827362 3.614604 2.347897 4.942246 5.156246 30 C 6.911633 2.344343 3.604156 4.792339 4.722829 31 C 5.598147 1.358265 4.058460 3.679462 3.693618 32 H 7.999942 6.947748 6.874806 4.781481 3.124603 33 H 6.828870 3.470861 4.994515 4.266591 2.134850 34 H 4.147477 4.777410 5.742317 0.975443 3.190610 35 H 2.841471 2.273222 6.216139 3.353442 4.124632 36 H 2.455449 7.230835 10.617407 6.063924 6.862341 37 H 4.426258 8.698337 11.378449 6.592602 7.268510 38 H 6.772888 10.779836 12.707260 8.000689 8.768701 39 H 7.115421 9.743067 9.808358 5.821839 7.442547 40 H 4.917053 7.367739 8.013050 3.652576 5.606126 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859225 4.504276 2.586739 5.984660 6.123932 43 H 7.343915 2.553641 4.504882 5.758809 5.451801 44 H 4.190479 2.293795 6.123858 3.357491 2.075344 45 H 3.522591 3.816733 6.768171 2.733657 2.039459 46 H 4.201002 4.644615 5.473594 2.608429 5.165201 47 H 3.440712 4.394343 6.573731 3.932240 5.958819 48 H 4.593724 3.480181 4.883789 3.354574 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412281 6.403514 0.000000 9 N 9.126063 11.192773 7.630127 0.000000 10 C 1.317273 1.358438 5.700457 9.874512 0.000000 11 C 2.201627 1.317294 5.650803 11.289938 2.085760 12 C 2.433804 3.601489 3.366877 10.030861 3.471661 13 C 3.305595 4.410702 2.974063 10.015596 4.294549 14 C 4.606060 5.896706 2.478265 10.049567 5.724238 15 C 5.736121 6.928358 3.180149 10.371205 6.777474 16 C 4.699856 6.424959 1.299645 8.886713 5.969726 17 C 6.021836 8.041730 2.302619 7.750644 7.334619 18 C 5.220223 7.349245 1.381459 6.858761 6.519139 19 C 8.197012 10.324674 6.490040 1.156965 9.031836 20 C 5.593685 7.829770 2.467054 5.385128 6.804555 21 C 6.492903 8.744572 3.729576 4.826003 7.658795 22 C 7.211397 9.455632 4.874435 3.504826 8.265078 23 C 7.140168 9.337860 5.087539 2.591577 8.097753 24 C 6.328441 8.482445 4.253388 3.507619 7.288599 25 C 5.503224 7.689428 2.874845 4.829183 6.601133 26 C 4.050941 4.386443 4.434771 11.359028 4.682194 27 C 4.430514 4.484122 5.200336 11.544819 4.808411 28 C 5.519356 5.071421 6.546354 12.862775 5.666717 29 C 6.209816 5.545574 7.213224 13.940848 6.346471 30 C 5.946009 5.462882 6.687084 13.797204 6.251079 31 C 4.933666 4.903656 5.360352 12.570281 5.468110 32 H 2.097514 2.150111 6.315022 9.560555 1.080776 33 H 3.230456 2.143937 6.154083 12.242286 3.145044 34 H 3.194361 4.962592 1.955001 8.166177 4.319769 35 H 5.088853 6.145445 3.317596 10.940947 6.150017 36 H 6.893200 8.935759 3.344482 7.700193 8.190602 37 H 6.857800 9.067936 4.065317 5.629715 8.050602 38 H 8.037334 10.262363 5.831531 3.484041 9.058604 39 H 6.591977 8.627412 4.893828 3.489340 7.429322 40 H 5.102229 7.179841 2.528545 5.643156 6.177511 41 H 4.216870 4.530041 4.953498 10.749833 4.598672 42 H 7.157486 6.272614 8.286141 14.944527 7.173645 43 H 6.738402 6.140209 7.440222 14.700194 7.020500 44 H 3.260411 3.963806 4.084835 10.963414 4.120342 45 H 2.509947 4.179080 2.754973 9.207416 3.738194 46 H 5.625044 6.938763 3.005929 9.654468 6.645539 47 H 6.629965 7.919568 3.470359 10.540748 7.734836 48 H 6.094970 6.952547 4.187802 11.337922 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527187 1.506703 2.481805 17 C 7.230669 4.806002 4.827230 3.916559 4.667316 18 C 6.670960 4.391133 4.280517 3.673818 4.351482 19 C 10.335372 8.959410 8.936862 8.923734 9.274877 20 C 7.370403 5.364966 5.292842 4.938517 5.488143 21 C 8.349525 6.398504 6.529751 6.144857 6.774797 22 C 9.219719 7.474795 7.595521 7.342144 7.890757 23 C 9.218263 7.666783 7.632427 7.541540 7.939981 24 C 8.339335 6.828901 6.607415 6.601069 6.881233 25 C 7.372610 5.635441 5.354661 5.241005 5.571233 26 C 3.312733 2.514789 1.525449 2.537097 3.000095 27 C 3.714733 3.580271 2.535294 3.621696 3.665545 28 C 4.381196 4.715811 3.805695 4.765108 4.657541 29 C 4.703033 5.072918 4.347159 5.118546 5.098355 30 C 4.386479 4.384754 3.844005 4.416999 4.641247 31 C 3.696644 3.103812 2.557418 3.121889 3.619739 32 H 3.128811 4.457660 5.221271 6.625653 7.626161 33 H 1.080463 2.866002 3.582473 4.881408 5.917501 34 H 4.338355 2.647766 1.931232 2.503914 3.102232 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154719 5.766970 5.886568 4.952448 5.664186 37 H 8.592864 6.547712 6.816059 6.306847 7.048667 38 H 10.053767 8.333353 8.554998 8.272094 8.869212 39 H 8.586366 7.286695 6.950424 7.077778 7.223714 40 H 6.827660 5.151560 4.641286 4.617606 4.798642 41 H 3.987654 3.823205 2.730369 3.865651 3.818623 42 H 5.533646 6.119654 5.429922 6.168926 6.062169 43 H 5.039560 5.061268 4.689257 5.087833 5.352313 44 H 2.734934 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054652 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397761 26 C 3.869807 6.254689 5.767872 10.308136 6.777410 27 C 4.880027 7.248859 6.573118 10.557998 7.394240 28 C 6.129724 8.535386 7.921593 11.895707 8.771853 29 C 6.575767 8.987854 8.559758 12.934513 9.560391 30 C 5.868088 8.212972 7.964355 12.740874 9.099209 31 C 4.528524 6.854992 6.612106 11.494067 7.768917 32 H 6.749544 7.925240 7.022351 8.811691 7.094462 33 H 5.745172 7.656541 7.228627 11.258690 8.076334 34 H 2.469005 4.220075 3.205841 7.110681 3.805755 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204014 6.596958 2.931540 37 H 4.821467 2.743584 2.723887 4.582664 2.157448 38 H 6.860638 5.068827 4.645556 2.670835 3.401869 39 H 6.182476 5.870405 4.631771 2.672966 3.401105 40 H 3.779348 4.020159 2.684687 4.592767 2.146740 41 H 4.903655 7.155054 6.305177 9.805958 6.940206 42 H 7.639349 10.053363 9.635627 13.953606 10.630649 43 H 6.506935 8.764952 8.657314 13.625828 9.867032 44 H 3.398053 5.168777 5.020371 9.876410 6.133999 45 H 2.560499 3.945760 3.543680 8.122148 4.482040 46 H 2.769921 4.798404 4.201919 8.595188 5.103465 47 H 2.685976 4.466576 4.389349 9.435868 5.581483 48 H 3.436686 5.699916 5.408048 10.257100 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040903 9.082720 9.042489 7.942146 6.732832 27 C 8.717586 9.627877 9.390111 8.176971 7.091290 28 C 10.097759 11.009897 10.750475 9.516793 8.453482 29 C 10.848418 11.859591 11.726865 10.548794 9.404975 30 C 10.320815 11.430470 11.459394 10.376065 9.145187 31 C 8.966024 10.097976 10.185435 9.152723 7.891717 32 H 7.855134 8.292063 8.021437 7.269390 6.775205 33 H 9.084483 10.038637 10.092029 9.194081 8.147734 34 H 5.126716 6.014287 5.856836 4.743263 3.560535 35 H 6.797677 8.066559 8.396306 7.543773 6.170806 36 H 2.929195 4.245969 5.260071 5.268879 4.273237 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282449 9.078475 8.709053 7.443276 6.458495 42 H 11.925473 12.926087 12.765315 11.566993 10.444355 43 H 11.040944 12.202743 12.315650 11.279310 10.015971 44 H 7.088917 8.242562 8.555239 7.784605 6.554382 45 H 5.413245 6.510747 6.810505 6.097392 4.912143 46 H 6.457251 7.444832 7.323613 6.168221 4.937911 47 H 6.777359 7.933154 8.086297 7.122032 5.809927 48 H 7.837637 8.941632 8.944129 7.835756 6.553178 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484463 7.252508 7.258337 33 H 3.142404 3.628097 4.034512 4.052576 3.612982 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308596 8.324098 9.605185 10.027070 9.207988 37 H 8.336819 9.153540 10.518925 11.155234 10.503617 38 H 10.057930 10.648539 12.032141 12.851675 12.376157 39 H 8.168891 8.220466 9.508678 10.633675 10.601916 40 H 5.918580 6.161025 7.501555 8.503023 8.335578 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319334 3.650762 4.733177 5.439846 5.223313 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673698 3.195869 3.932201 4.244269 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436718 4.949138 4.921894 0.000000 35 H 2.822889 7.125384 4.809193 3.502663 0.000000 36 H 7.853015 8.730464 8.587283 5.259496 5.208006 37 H 9.127605 8.313484 9.264114 5.654027 6.806371 38 H 11.028579 9.041806 10.877283 7.036094 8.933871 39 H 9.453518 7.321911 9.464141 5.025960 8.083245 40 H 7.140059 6.421622 7.561813 2.777153 5.630800 41 H 3.363077 5.298594 4.172500 3.177009 4.518751 42 H 3.383904 8.037441 4.816948 6.932151 6.048094 43 H 2.131886 8.047869 4.133095 6.555889 4.557090 44 H 2.787653 5.156051 2.701675 3.637425 2.575940 45 H 4.093570 4.586325 3.795191 2.552129 3.022850 46 H 4.244917 7.387757 6.231211 2.675511 3.059592 47 H 4.434742 8.578294 6.847061 3.910606 2.518631 48 H 3.076741 7.890722 5.746374 3.774050 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317741 0.000000 38 H 4.710029 2.458078 0.000000 39 H 6.280597 4.949823 4.294459 0.000000 40 H 4.741475 4.290159 4.949890 2.472455 0.000000 41 H 8.230988 8.829791 10.121362 7.384076 5.482558 42 H 11.088493 12.237626 13.923262 11.611227 9.522297 43 H 9.710555 11.139539 13.116379 11.558366 9.249098 44 H 6.064553 7.097506 9.047528 8.299519 6.114861 45 H 4.854252 5.511564 7.327001 6.669322 4.602944 46 H 5.806714 6.889499 8.470139 6.394058 4.056502 47 H 5.354210 6.961456 8.863257 7.540248 5.150396 48 H 6.693290 8.112037 9.929969 8.103286 5.716635 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498830 0.000000 45 H 4.572738 7.183110 6.061513 1.771511 0.000000 46 H 3.491735 6.394774 6.057140 4.763915 4.402876 47 H 4.895607 6.878813 5.992312 4.923307 4.823438 48 H 3.557412 5.140407 4.555970 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984372468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 -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 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3043 2474. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000209 -0.000000458 -0.000000480 2 9 0.000000092 0.000000047 -0.000000084 3 9 0.000000683 0.000000835 0.000000336 4 8 0.000000239 0.000000185 0.000000081 5 7 -0.000000267 0.000000244 0.000000411 6 7 -0.000000305 0.000000157 0.000000499 7 7 -0.000000234 0.000000377 0.000000728 8 7 -0.000000095 -0.000000187 -0.000000251 9 7 -0.000000478 -0.000000336 -0.000000104 10 6 -0.000000370 0.000000267 0.000000816 11 6 -0.000000404 0.000000079 0.000000576 12 6 -0.000000083 -0.000000007 0.000000108 13 6 -0.000000016 0.000000122 0.000000081 14 6 0.000000196 -0.000000007 -0.000000266 15 6 0.000000344 0.000000036 -0.000000381 16 6 0.000000130 -0.000000322 -0.000000247 17 6 -0.000000148 -0.000000559 -0.000000523 18 6 -0.000000096 -0.000000404 -0.000000326 19 6 -0.000000089 -0.000000527 0.000000168 20 6 -0.000000222 -0.000000365 -0.000000305 21 6 -0.000000400 -0.000000553 -0.000000349 22 6 -0.000000635 -0.000000450 -0.000000189 23 6 -0.000000327 -0.000000375 -0.000000179 24 6 -0.000000153 -0.000000186 -0.000000333 25 6 -0.000000090 -0.000000183 -0.000000197 26 6 0.000000278 0.000000259 0.000000093 27 6 0.000000404 0.000000471 0.000000217 28 6 0.000000436 0.000000677 0.000000328 29 6 0.000000511 0.000000600 0.000000178 30 6 0.000000359 0.000000398 0.000000136 31 6 0.000000227 0.000000271 0.000000037 32 1 -0.000000427 0.000000333 0.000000869 33 1 -0.000000153 0.000000317 0.000000539 34 1 0.000000085 0.000000087 0.000000005 35 1 0.000000106 -0.000000126 -0.000000265 36 1 -0.000000311 -0.000000714 -0.000000591 37 1 -0.000000444 -0.000000729 -0.000000346 38 1 -0.000000564 -0.000000703 -0.000000213 39 1 0.000000016 -0.000000088 -0.000000037 40 1 0.000000074 -0.000000089 -0.000000091 41 1 0.000000389 0.000000537 0.000000244 42 1 0.000000594 0.000000740 0.000000285 43 1 0.000000334 0.000000364 0.000000086 44 1 -0.000000197 -0.000000080 0.000000139 45 1 -0.000000282 -0.000000147 0.000000076 46 1 0.000000487 0.000000122 -0.000000330 47 1 0.000000486 -0.000000071 -0.000000580 48 1 0.000000529 0.000000139 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000044 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 116 DE= 5.09D-11 DEPred=-1.28D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.95192495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85148 0.14852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 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0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.168582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928310 6.666324 2 9 0 -2.012130 10.806852 2.820622 3 9 0 2.347941 9.408365 -0.072971 4 8 0 1.087465 8.426234 4.446925 5 7 0 1.127591 11.186092 5.097254 6 7 0 2.117622 10.906782 5.974744 7 7 0 2.737407 12.579403 4.591101 8 7 0 -0.487008 7.382607 6.488841 9 7 0 3.761055 4.252731 12.000345 10 6 0 3.055587 11.765471 5.631115 11 6 0 1.519785 12.182382 4.282824 12 6 0 -0.105044 10.428602 5.106125 13 6 0 -0.056469 9.192657 4.168624 14 6 0 -1.346571 8.331808 4.367056 15 6 0 -1.353511 7.107220 3.441436 16 6 0 -1.470716 7.876731 5.798017 17 6 0 -2.190345 7.236037 8.031312 18 6 0 -0.870738 7.019004 7.765154 19 6 0 2.981794 4.723970 11.286723 20 6 0 0.123784 6.437848 8.684454 21 6 0 -0.112222 6.381178 10.061852 22 6 0 0.818527 5.818600 10.917111 23 6 0 2.013403 5.306744 10.403147 24 6 0 2.264197 5.366751 9.030198 25 6 0 1.324706 5.928508 8.182362 26 6 0 0.058021 9.654069 2.719146 27 6 0 1.168259 9.311379 1.951946 28 6 0 1.265867 9.754706 0.644586 29 6 0 0.293966 10.539142 0.050132 30 6 0 -0.818775 10.888926 0.804410 31 6 0 -0.913280 10.444053 2.109433 32 1 0 4.001366 11.812114 6.152080 33 1 0 0.892578 12.581577 3.498825 34 1 0 0.947417 8.008166 5.317036 35 1 0 -2.208149 8.960396 4.132000 36 1 0 -2.740264 7.012015 8.932416 37 1 0 -1.024454 6.795866 10.475530 38 1 0 0.629887 5.780493 11.983614 39 1 0 3.191998 4.971225 8.633531 40 1 0 1.514395 5.970801 7.117112 41 1 0 1.950703 8.702597 2.383682 42 1 0 0.410670 10.865261 -0.976105 43 1 0 -1.614035 11.500559 0.395468 44 1 0 -0.926998 11.085913 4.822148 45 1 0 -0.255378 10.105001 6.135537 46 1 0 -0.463317 6.500793 3.615265 47 1 0 -2.237193 6.493039 3.627216 48 1 0 -1.365123 7.414031 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233165 4.794042 0.000000 5 N 5.467644 3.896758 5.601856 2.835727 0.000000 6 N 5.938890 5.197434 6.234834 3.090076 1.352097 7 N 7.652134 5.369789 5.653383 4.471231 2.188382 8 N 2.551974 5.244738 7.429536 2.781645 4.360039 9 N 9.344390 12.670970 13.203878 9.034399 10.132092 10 C 7.221282 5.873635 6.212352 4.052939 2.082753 11 C 6.630910 4.062578 5.230101 3.784504 1.345254 12 C 4.112719 3.000596 5.820744 2.422003 1.446810 13 C 4.043130 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875562 2.437176 3.847285 15 C 3.701198 3.808735 5.598846 2.951131 5.053196 16 C 1.736481 4.212317 7.169138 2.944774 4.265458 17 C 1.719293 6.319317 9.539101 5.000844 5.934672 18 C 2.540948 6.332374 8.803700 4.101890 5.336256 19 C 8.190418 11.559222 12.303982 8.004879 9.138196 20 C 3.986012 7.618060 9.511221 4.779018 6.035019 21 C 4.702221 8.696646 10.859599 6.094991 7.019371 22 C 6.074580 9.922117 11.662222 6.981074 7.923145 23 C 6.760691 10.195626 11.255410 6.787132 7.968933 24 C 6.291606 9.297339 9.960389 5.634850 7.115101 25 C 4.977275 7.980036 9.017036 4.499824 6.099093 26 C 5.267766 2.371651 3.619395 2.356385 3.024312 27 C 6.426000 3.620209 2.345494 2.648571 3.661852 28 C 7.587514 4.072764 1.343772 4.031680 4.679128 29 C 7.827363 3.614604 2.347897 4.942246 5.156249 30 C 6.911634 2.344343 3.604156 4.792339 4.722833 31 C 5.598148 1.358265 4.058460 3.679462 3.693622 32 H 7.999934 6.947755 6.874815 4.781480 3.124604 33 H 6.828873 3.470870 4.994505 4.266585 2.134850 34 H 4.147475 4.777410 5.742317 0.975443 3.190608 35 H 2.841471 2.273221 6.216141 3.353443 4.124632 36 H 2.455449 7.230836 10.617406 6.063923 6.862338 37 H 4.426258 8.698340 11.378448 6.592601 7.268510 38 H 6.772889 10.779840 12.707258 8.000688 8.768704 39 H 7.115421 9.743069 9.808354 5.821840 7.442553 40 H 4.917053 7.367739 8.013047 3.652577 5.606130 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123936 43 H 7.343915 2.553641 4.504882 5.758809 5.451806 44 H 4.190482 2.293795 6.123854 3.357491 2.075344 45 H 3.522585 3.816731 6.768171 2.733660 2.039459 46 H 4.201003 4.644612 5.473594 2.608430 5.165201 47 H 3.440714 4.394340 6.573733 3.932241 5.958819 48 H 4.593725 3.480177 4.883792 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412278 6.403511 0.000000 9 N 9.126068 11.192775 7.630127 0.000000 10 C 1.317273 1.358438 5.700454 9.874514 0.000000 11 C 2.201627 1.317294 5.650803 11.289942 2.085760 12 C 2.433803 3.601489 3.366880 10.030871 3.471661 13 C 3.305596 4.410701 2.974063 10.015599 4.294549 14 C 4.606059 5.896706 2.478265 10.049567 5.724237 15 C 5.736121 6.928357 3.180148 10.371201 6.777474 16 C 4.699851 6.424956 1.299645 8.886713 5.969722 17 C 6.021828 8.041726 2.302619 7.750645 7.334611 18 C 5.220218 7.349242 1.381459 6.858761 6.519134 19 C 8.197017 10.324675 6.490040 1.156965 9.031838 20 C 5.593682 7.829768 2.467053 5.385128 6.804551 21 C 6.492899 8.744569 3.729575 4.826004 7.658789 22 C 7.211395 9.455631 4.874435 3.504826 8.265075 23 C 7.140170 9.337860 5.087539 2.591577 8.097752 24 C 6.328446 8.482445 4.253387 3.507619 7.288600 25 C 5.503226 7.689427 2.874844 4.829183 6.601133 26 C 4.050946 4.386445 4.434771 11.359029 4.682199 27 C 4.430519 4.484121 5.200335 11.544818 4.808416 28 C 5.519362 5.071423 6.546353 12.862774 5.666724 29 C 6.209823 5.545581 7.213224 13.940848 6.346480 30 C 5.946016 5.462890 6.687084 13.797205 6.251088 31 C 4.933672 4.903663 5.360352 12.570283 5.468117 32 H 2.097515 2.150112 6.315017 9.560555 1.080776 33 H 3.230456 2.143937 6.154083 12.242290 3.145044 34 H 3.194360 4.962586 1.955000 8.166178 4.319766 35 H 5.088852 6.145446 3.317596 10.940948 6.150017 36 H 6.893191 8.935754 3.344482 7.700194 8.190594 37 H 6.857794 9.067932 4.065317 5.629715 8.050594 38 H 8.037332 10.262361 5.831531 3.484042 9.058599 39 H 6.591984 8.627413 4.893827 3.489340 7.429326 40 H 5.102234 7.179840 2.528544 5.643156 6.177512 41 H 4.216873 4.530036 4.953497 10.749831 4.598673 42 H 7.157494 6.272621 8.286140 14.944527 7.173655 43 H 6.738409 6.140219 7.440222 14.700196 7.020510 44 H 3.260410 3.963806 4.084841 10.963426 4.120342 45 H 2.509947 4.179080 2.754978 9.207430 3.738194 46 H 5.625044 6.938760 3.005927 9.654463 6.645538 47 H 6.629964 7.919568 3.470357 10.540742 7.734835 48 H 6.094972 6.952549 4.187801 11.337919 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975872 2.527187 1.506703 2.481805 17 C 7.230668 4.806003 4.827230 3.916559 4.667316 18 C 6.670959 4.391136 4.280518 3.673818 4.351481 19 C 10.335376 8.959419 8.936865 8.923734 9.274874 20 C 7.370403 5.364971 5.292843 4.938517 5.488141 21 C 8.349526 6.398509 6.529752 6.144857 6.774794 22 C 9.219721 7.474801 7.595522 7.342144 7.890754 23 C 9.218265 7.666791 7.632429 7.541540 7.939977 24 C 8.339337 6.828908 6.607417 6.601068 6.881228 25 C 7.372611 5.635447 5.354663 5.241005 5.571229 26 C 3.312734 2.514788 1.525449 2.537097 3.000095 27 C 3.714730 3.580270 2.535294 3.621697 3.665546 28 C 4.381194 4.715811 3.805695 4.765108 4.657542 29 C 4.703036 5.072918 4.347159 5.118546 5.098354 30 C 4.386485 4.384754 3.844005 4.416998 4.641245 31 C 3.696650 3.103812 2.557417 3.121888 3.619737 32 H 3.128812 4.457660 5.221272 6.625652 7.626161 33 H 1.080463 2.866002 3.582471 4.881409 5.917500 34 H 4.338350 2.647767 1.931233 2.503914 3.102233 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154718 5.766971 5.886567 4.952448 5.664186 37 H 8.592864 6.547716 6.816060 6.306847 7.048666 38 H 10.053769 8.333360 8.555000 8.272094 8.869209 39 H 8.586369 7.286703 6.950426 7.077777 7.223709 40 H 6.827661 5.151566 4.641288 4.617605 4.798638 41 H 3.987647 3.823204 2.730369 3.865653 3.818626 42 H 5.533649 6.119653 5.429922 6.168927 6.062168 43 H 5.039568 5.061269 4.689256 5.087832 5.352310 44 H 2.734934 1.090096 2.183880 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054649 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028609 2.501398 3.717470 1.398619 22 C 5.973413 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540448 4.933046 3.762724 2.453573 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397761 26 C 3.869807 6.254689 5.767872 10.308138 6.777411 27 C 4.880027 7.248859 6.573118 10.557997 7.394239 28 C 6.129724 8.535386 7.921593 11.895705 8.771851 29 C 6.575767 8.987854 8.559758 12.934513 9.560391 30 C 5.868088 8.212973 7.964355 12.740876 9.099209 31 C 4.528524 6.854992 6.612106 11.494069 7.768918 32 H 6.749539 7.925230 7.022343 8.811690 7.094455 33 H 5.745173 7.656543 7.228628 11.258694 8.076336 34 H 2.469004 4.220074 3.205839 7.110682 3.805755 35 H 2.119847 4.263609 4.330990 9.801678 5.703157 36 H 3.490551 1.079160 2.204014 6.596959 2.931540 37 H 4.821467 2.743584 2.723887 4.582665 2.157448 38 H 6.860638 5.068827 4.645556 2.670836 3.401869 39 H 6.182476 5.870405 4.631771 2.672967 3.401105 40 H 3.779347 4.020159 2.684687 4.592767 2.146740 41 H 4.903656 7.155054 6.305176 9.805955 6.940205 42 H 7.639349 10.053363 9.635627 13.953605 10.630648 43 H 6.506935 8.764953 8.657315 13.625830 9.867033 44 H 3.398058 5.168783 5.020378 9.876422 6.134008 45 H 2.560499 3.945759 3.543684 8.122162 4.482048 46 H 2.769921 4.798404 4.201917 8.595183 5.103462 47 H 2.685976 4.466576 4.389347 9.435862 5.581479 48 H 3.436686 5.699916 5.408047 10.257097 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040903 9.082721 9.042489 7.942146 6.732832 27 C 8.717585 9.627876 9.390110 8.176969 7.091289 28 C 10.097758 11.009896 10.750474 9.516791 8.453480 29 C 10.848418 11.859591 11.726865 10.548792 9.404974 30 C 10.320816 11.430472 11.459395 10.376065 9.145187 31 C 8.966026 10.097978 10.185436 9.152724 7.891718 32 H 7.855125 8.292056 8.021434 7.269390 6.775203 33 H 9.084486 10.038641 10.092032 9.194082 8.147735 34 H 5.126714 6.014287 5.856836 4.743264 3.560536 35 H 6.797678 8.066559 8.396306 7.543773 6.170806 36 H 2.929196 4.245969 5.260071 5.268879 4.273237 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400904 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282447 9.078472 8.709050 7.443274 6.458493 42 H 11.925473 12.926087 12.765314 11.566991 10.444353 43 H 11.040946 12.202745 12.315652 11.279311 10.015971 44 H 7.088927 8.242573 8.555250 7.784615 6.554391 45 H 5.413252 6.510757 6.810517 6.097405 4.912154 46 H 6.457249 7.444828 7.323608 6.168216 4.937906 47 H 6.777356 7.933150 8.086291 7.122026 5.809921 48 H 7.837635 8.941629 8.944126 7.835752 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656161 5.649893 6.484472 7.252519 7.258347 33 H 3.142401 3.628089 4.034505 4.052574 3.612986 34 H 3.201415 3.615380 4.998360 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308596 8.324097 9.605184 10.027070 9.207988 37 H 8.336820 9.153539 10.518924 11.155235 10.503619 38 H 10.057931 10.648538 12.032140 12.851675 12.376159 39 H 8.168891 8.220464 9.508676 10.633673 10.601916 40 H 5.918580 6.161023 7.501553 8.503022 8.335577 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955991 4.024020 45 H 3.460243 4.489879 5.708541 6.125553 5.417829 46 H 3.319333 3.650762 4.733176 5.439844 5.223310 47 H 4.010575 4.727227 5.639679 5.964331 5.413314 48 H 2.673698 3.195871 3.932202 4.244269 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436718 4.949134 4.921889 0.000000 35 H 2.822889 7.125384 4.809196 3.502663 0.000000 36 H 7.853016 8.730452 8.587286 5.259494 5.208006 37 H 9.127607 8.313473 9.264118 5.654025 6.806372 38 H 11.028582 9.041798 10.877288 7.036093 8.933872 39 H 9.453518 7.321914 9.464142 5.025961 8.083245 40 H 7.140059 6.421623 7.561813 2.777155 5.630799 41 H 3.363077 5.298598 4.172489 3.177008 4.518752 42 H 3.383904 8.037453 4.816947 6.932151 6.048095 43 H 2.131886 8.047881 4.133103 6.555889 4.557090 44 H 2.787651 5.156051 2.701676 3.637427 2.575941 45 H 4.093569 4.586325 3.795192 2.552132 3.022845 46 H 4.244914 7.387757 6.231207 2.675512 3.059592 47 H 4.434741 8.578293 6.847061 3.910606 2.518631 48 H 3.076739 7.890726 5.746373 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317741 0.000000 38 H 4.710029 2.458078 0.000000 39 H 6.280596 4.949823 4.294459 0.000000 40 H 4.741474 4.290159 4.949890 2.472455 0.000000 41 H 8.230987 8.829789 10.121360 7.384074 5.482556 42 H 11.088493 12.237626 13.923262 11.611225 9.522295 43 H 9.710556 11.139542 13.116382 11.558366 9.249097 44 H 6.064559 7.097515 9.047539 8.299528 6.114869 45 H 4.854251 5.511569 7.327010 6.669335 4.602955 46 H 5.806715 6.889498 8.470135 6.394052 4.056497 47 H 5.354210 6.961454 8.863253 7.540240 5.150390 48 H 6.693290 8.112036 9.929967 8.103281 5.716631 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954644 4.498828 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491737 6.394772 6.057136 4.763915 4.402877 47 H 4.895610 6.878813 5.992310 4.923308 4.823436 48 H 3.557416 5.140406 4.555966 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724184 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983331902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 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 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.96D-09 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000491 -0.000000476 2 9 0.000000087 0.000000065 -0.000000079 3 9 0.000000669 0.000000828 0.000000342 4 8 0.000000199 0.000000229 0.000000072 5 7 -0.000000269 0.000000253 0.000000443 6 7 -0.000000326 0.000000090 0.000000546 7 7 -0.000000275 0.000000407 0.000000794 8 7 -0.000000091 -0.000000140 -0.000000355 9 7 -0.000000378 -0.000000377 -0.000000002 10 6 -0.000000388 0.000000271 0.000000667 11 6 -0.000000290 0.000000114 0.000000566 12 6 -0.000000118 0.000000006 0.000000125 13 6 0.000000011 0.000000080 0.000000045 14 6 0.000000196 -0.000000009 -0.000000234 15 6 0.000000372 0.000000045 -0.000000375 16 6 0.000000118 -0.000000308 -0.000000271 17 6 -0.000000260 -0.000000570 -0.000000509 18 6 -0.000000156 -0.000000378 -0.000000335 19 6 -0.000000546 -0.000000259 -0.000000269 20 6 -0.000000214 -0.000000383 -0.000000238 21 6 -0.000000345 -0.000000655 -0.000000183 22 6 -0.000000326 -0.000000630 -0.000000317 23 6 -0.000000281 -0.000000398 -0.000000090 24 6 -0.000000139 -0.000000192 0.000000064 25 6 0.000000059 -0.000000220 -0.000000179 26 6 0.000000276 0.000000261 0.000000097 27 6 0.000000406 0.000000462 0.000000187 28 6 0.000000431 0.000000684 0.000000304 29 6 0.000000522 0.000000600 0.000000206 30 6 0.000000374 0.000000410 0.000000131 31 6 0.000000224 0.000000277 0.000000008 32 1 -0.000000450 0.000000315 0.000000849 33 1 -0.000000166 0.000000317 0.000000552 34 1 0.000000075 0.000000057 0.000000009 35 1 0.000000126 -0.000000132 -0.000000269 36 1 -0.000000303 -0.000000717 -0.000000582 37 1 -0.000000487 -0.000000736 -0.000000370 38 1 -0.000000583 -0.000000711 -0.000000313 39 1 -0.000000047 -0.000000017 -0.000000033 40 1 0.000000070 -0.000000046 -0.000000142 41 1 0.000000385 0.000000516 0.000000239 42 1 0.000000596 0.000000739 0.000000289 43 1 0.000000347 0.000000368 0.000000090 44 1 -0.000000206 -0.000000084 0.000000171 45 1 -0.000000254 -0.000000139 0.000000100 46 1 0.000000481 0.000000120 -0.000000331 47 1 0.000000482 -0.000000070 -0.000000578 48 1 0.000000526 0.000000149 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000362 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 0.000000047 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 117 DE= -1.73D-11 DEPred=-2.17D-12 R= 7.97D+00 Trust test= 7.97D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.80305981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 -0.00000 3.11403 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00001 -0.00001 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D10 -0.00335 -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 0.000345 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.999034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928302 6.666324 2 9 0 -2.012121 10.806873 2.820628 3 9 0 2.347927 9.408338 -0.072976 4 8 0 1.087456 8.426221 4.446920 5 7 0 1.127608 11.186079 5.097251 6 7 0 2.117649 10.906755 5.974727 7 7 0 2.737434 12.579371 4.591077 8 7 0 -0.487018 7.382614 6.488845 9 7 0 3.761071 4.252773 12.000350 10 6 0 3.055620 11.765434 5.631086 11 6 0 1.519803 12.182365 4.282816 12 6 0 -0.105032 10.428598 5.106131 13 6 0 -0.056473 9.192655 4.168626 14 6 0 -1.346581 8.331817 4.367062 15 6 0 -1.353539 7.107231 3.441439 16 6 0 -1.470725 7.876736 5.798021 17 6 0 -2.190357 7.236027 8.031310 18 6 0 -0.870747 7.019001 7.765156 19 6 0 2.981805 4.724002 11.286728 20 6 0 0.123778 6.437851 8.684456 21 6 0 -0.112268 6.381094 10.061844 22 6 0 0.818487 5.818526 10.917104 23 6 0 2.013409 5.306766 10.403151 24 6 0 2.264242 5.366858 9.030214 25 6 0 1.324746 5.928605 8.182377 26 6 0 0.058018 9.654067 2.719148 27 6 0 1.168250 9.311365 1.951945 28 6 0 1.265859 9.754691 0.644585 29 6 0 0.293966 10.539139 0.050134 30 6 0 -0.818768 10.888936 0.804415 31 6 0 -0.913276 10.444063 2.109438 32 1 0 4.001407 11.812064 6.152037 33 1 0 0.892591 12.581571 3.498828 34 1 0 0.947409 8.008155 5.317033 35 1 0 -2.208155 8.960415 4.132012 36 1 0 -2.740279 7.012004 8.932412 37 1 0 -1.024538 6.795704 10.475518 38 1 0 0.629814 5.780352 11.983598 39 1 0 3.192079 4.971408 8.633555 40 1 0 1.514467 5.970963 7.117135 41 1 0 1.950688 8.702574 2.383679 42 1 0 0.410671 10.865258 -0.976103 43 1 0 -1.614024 11.500578 0.395476 44 1 0 -0.926984 11.085914 4.822162 45 1 0 -0.255361 10.104995 6.135542 46 1 0 -0.463346 6.500799 3.615259 47 1 0 -2.237222 6.493055 3.627226 48 1 0 -1.365157 7.414043 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233167 4.794037 0.000000 5 N 5.467664 3.896755 5.601856 2.835729 0.000000 6 N 5.938916 5.197433 6.234821 3.090071 1.352097 7 N 7.652156 5.369778 5.653367 4.471226 2.188382 8 N 2.551974 5.244740 7.429533 2.781644 4.360034 9 N 9.344394 12.670961 13.203864 9.034390 10.132060 10 C 7.221308 5.873628 6.212330 4.052932 2.082753 11 C 6.630928 4.062568 5.230099 3.784504 1.345253 12 C 4.112737 3.000600 5.820745 2.422003 1.446810 13 C 4.043137 2.871821 4.880455 1.404793 2.497626 14 C 2.845480 2.993376 5.875561 2.437176 3.847284 15 C 3.701185 3.808738 5.598844 2.951132 5.053197 16 C 1.736481 4.212325 7.169136 2.944775 4.265462 17 C 1.719293 6.319329 9.539099 5.000847 5.934687 18 C 2.540949 6.332381 8.803698 4.101892 5.336261 19 C 8.190423 11.559215 12.303970 8.004871 9.138168 20 C 3.986014 7.618063 9.511217 4.779017 6.035014 21 C 4.702220 8.696676 10.859620 6.095019 7.019428 22 C 6.074580 9.922139 11.662237 6.981095 7.923185 23 C 6.760695 10.195622 11.255400 6.787126 7.968911 24 C 6.291613 9.297311 9.960353 5.634812 7.115017 25 C 4.977282 7.980008 9.017000 4.499781 6.099008 26 C 5.267772 2.371652 3.619395 2.356384 3.024311 27 C 6.426002 3.620209 2.345494 2.648567 3.661851 28 C 7.587517 4.072763 1.343773 4.031677 4.679126 29 C 7.827369 3.614603 2.347897 4.942244 5.156247 30 C 6.911643 2.344343 3.604156 4.792338 4.722829 31 C 5.598158 1.358265 4.058460 3.679462 3.693619 32 H 7.999963 6.947748 6.874785 4.781471 3.124604 33 H 6.828887 3.470858 4.994516 4.266589 2.134851 34 H 4.147481 4.777412 5.742313 0.975443 3.190608 35 H 2.841472 2.273227 6.216143 3.353443 4.124631 36 H 2.455447 7.230847 10.617404 6.063927 6.862355 37 H 4.426256 8.698398 11.378492 6.592655 7.268623 38 H 6.772887 10.779877 12.707288 8.000724 8.768778 39 H 7.115429 9.743021 9.808293 5.821777 7.442421 40 H 4.917065 7.367687 8.012983 3.652490 5.605982 41 H 6.571877 4.508087 2.586707 2.253553 3.769447 42 H 8.859231 4.504276 2.586739 5.984657 6.123933 43 H 7.343926 2.553639 4.504883 5.758808 5.451801 44 H 4.190496 2.293801 6.123861 3.357491 2.075344 45 H 3.522609 3.816738 6.768170 2.733658 2.039459 46 H 4.200993 4.644611 5.473583 2.608428 5.165199 47 H 3.440692 4.394348 6.573732 3.932240 5.958819 48 H 4.593713 3.480178 4.883796 3.354582 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412275 6.403506 0.000000 9 N 9.126032 11.192739 7.630128 0.000000 10 C 1.317273 1.358438 5.700451 9.874476 0.000000 11 C 2.201627 1.317294 5.650796 11.289909 2.085760 12 C 2.433804 3.601489 3.366872 10.030844 3.471661 13 C 3.305593 4.410695 2.974060 10.015587 4.294543 14 C 4.606059 5.896701 2.478266 10.049567 5.724234 15 C 5.736120 6.928351 3.180154 10.371216 6.777469 16 C 4.699858 6.424959 1.299644 8.886714 5.969726 17 C 6.021851 8.041745 2.302618 7.750650 7.334635 18 C 5.220227 7.349249 1.381460 6.858763 6.519144 19 C 8.196985 10.324644 6.490041 1.156965 9.031805 20 C 5.593680 7.829765 2.467054 5.385130 6.804551 21 C 6.492971 8.744640 3.729585 4.826003 7.658868 22 C 7.211448 9.455686 4.874442 3.504826 8.265135 23 C 7.140146 9.337837 5.087541 2.591576 8.097728 24 C 6.328345 8.482346 4.253382 3.507619 7.288492 25 C 5.503126 7.689331 2.874835 4.829183 6.601029 26 C 4.050938 4.386433 4.434769 11.359018 4.682186 27 C 4.430508 4.484108 5.200332 11.544805 4.808398 28 C 5.519349 5.071406 6.546351 12.862760 5.666703 29 C 6.209812 5.545561 7.213223 13.940835 6.346459 30 C 5.946006 5.462871 6.687085 13.797194 6.251070 31 C 4.933665 4.903648 5.360353 12.570273 5.468104 32 H 2.097515 2.150111 6.315015 9.560514 1.080776 33 H 3.230457 2.143936 6.154078 12.242261 3.145043 34 H 3.194355 4.962582 1.955000 8.166169 4.319760 35 H 5.088852 6.145440 3.317594 10.940946 6.150014 36 H 6.893218 8.935777 3.344482 7.700204 8.190622 37 H 6.857929 9.068069 4.065335 5.629712 8.050741 38 H 8.037425 10.262461 5.831541 3.484042 9.058706 39 H 6.591822 8.627249 4.893817 3.489341 7.429147 40 H 5.102055 7.179671 2.528527 5.643154 6.177328 41 H 4.216861 4.530026 4.953493 10.749818 4.598656 42 H 7.157481 6.272600 8.286140 14.944514 7.173633 43 H 6.738401 6.140200 7.440223 14.700185 7.020493 44 H 3.260413 3.963808 4.084830 10.963397 4.120344 45 H 2.509951 4.179083 2.754967 9.207399 3.738198 46 H 5.625039 6.938750 3.005937 9.654484 6.645528 47 H 6.629963 7.919562 3.470360 10.540759 7.734830 48 H 6.094973 6.952544 4.187807 11.337935 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801039 2.546400 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481804 17 C 7.230681 4.806013 4.827234 3.916558 4.667309 18 C 6.670963 4.391137 4.280519 3.673819 4.351482 19 C 10.335347 8.959395 8.936855 8.923735 9.274888 20 C 7.370398 5.364963 5.292840 4.938518 5.488147 21 C 8.349585 6.398550 6.529779 6.144868 6.774791 22 C 9.219764 7.474828 7.595542 7.342152 7.890755 23 C 9.218243 7.666771 7.632421 7.541541 7.939990 24 C 8.339251 6.828843 6.607381 6.601061 6.881253 25 C 7.372525 5.635379 5.354623 5.240997 5.571253 26 C 3.312727 2.514790 1.525449 2.537097 3.000095 27 C 3.714726 3.580271 2.535293 3.621696 3.665545 28 C 4.381189 4.715812 3.805695 4.765108 4.657540 29 C 4.703027 5.072920 4.347160 5.118548 5.098354 30 C 4.386474 4.384756 3.844006 4.417001 4.641247 31 C 3.696639 3.103815 2.557419 3.121891 3.619739 32 H 3.128812 4.457660 5.221265 6.625649 7.626154 33 H 1.080463 2.866002 3.582472 4.881406 5.917498 34 H 4.338348 2.647764 1.931232 2.503915 3.102237 35 H 4.929642 2.743646 2.164488 1.092105 2.154426 36 H 8.154733 5.766981 5.886571 4.952447 5.664178 37 H 8.592982 6.547803 6.816114 6.306869 7.048656 38 H 10.053850 8.333412 8.555034 8.272106 8.869204 39 H 8.586229 7.286603 6.950367 7.077764 7.223742 40 H 6.827511 5.151449 4.641213 4.617590 4.798677 41 H 3.987647 3.823204 2.730368 3.865650 3.818624 42 H 5.533640 6.119656 5.429923 6.168928 6.062168 43 H 5.039555 5.061271 4.689257 5.087835 5.352312 44 H 2.734934 1.090096 2.183880 2.822805 4.232997 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054642 4.216478 2.778101 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172935 1.092074 48 H 5.884430 4.246138 2.832751 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718320 3.028603 2.501399 3.717470 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540445 4.933057 3.762726 2.453573 2.418297 25 C 4.158729 3.753414 2.486610 3.719396 1.397762 26 C 3.869809 6.254692 5.767874 10.308128 6.777409 27 C 4.880026 7.248859 6.573117 10.557986 7.394235 28 C 6.129724 8.535386 7.921592 11.895694 8.771848 29 C 6.575768 8.987858 8.559760 12.934502 9.560389 30 C 5.868092 8.212979 7.964359 12.740866 9.099209 31 C 4.528528 6.854999 6.612111 11.494060 7.768918 32 H 6.749545 7.925258 7.022356 8.811655 7.094457 33 H 5.745174 7.656553 7.228630 11.258668 8.076330 34 H 2.469006 4.220078 3.205842 7.110675 3.805754 35 H 2.119846 4.263608 4.330990 9.801675 5.703156 36 H 3.490550 1.079160 2.204016 6.596969 2.931545 37 H 4.821482 2.743569 2.723890 4.582662 2.157450 38 H 6.860645 5.068820 4.645556 2.670836 3.401870 39 H 6.182469 5.870418 4.631772 2.672967 3.401105 40 H 3.779339 4.020177 2.684691 4.592766 2.146741 41 H 4.903652 7.155051 6.305173 9.805943 6.940199 42 H 7.639351 10.053366 9.635628 13.953594 10.630647 43 H 6.506939 8.764960 8.657319 13.625821 9.867034 44 H 3.398055 5.168789 5.020374 9.876395 6.133996 45 H 2.560502 3.945773 3.543684 8.122133 4.482037 46 H 2.769921 4.798399 4.201922 8.595203 5.103473 47 H 2.685971 4.466561 4.389343 9.435877 5.581482 48 H 3.436685 5.699909 5.408050 10.257113 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082740 9.042482 7.942112 6.732796 27 C 8.717608 9.627893 9.390101 8.176933 7.091251 28 C 10.097781 11.009913 10.750465 9.516755 8.453444 29 C 10.848443 11.859609 11.726857 10.548759 9.404941 30 C 10.320843 11.430492 11.459389 10.376033 9.145155 31 C 8.966053 10.097999 10.185431 9.152692 7.891686 32 H 7.855212 8.292125 8.021410 7.269273 6.775093 33 H 9.084539 10.038679 10.092012 9.194006 8.147659 34 H 5.126742 6.014307 5.856830 4.743228 3.560493 35 H 6.797687 8.066566 8.396305 7.543763 6.170795 36 H 2.929182 4.245963 5.260081 5.268899 4.273257 37 H 1.084096 2.132279 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141722 1.082834 41 H 8.282468 9.078488 8.709040 7.443235 6.458452 42 H 11.925497 12.926105 12.765306 11.566958 10.444321 43 H 11.040972 12.202765 12.315646 11.279280 10.015941 44 H 7.088961 8.242594 8.555227 7.784551 6.554325 45 H 5.413295 6.510783 6.810492 6.097332 4.912077 46 H 6.457248 7.444832 7.323627 6.168249 4.937939 47 H 6.777336 7.933137 8.086304 7.122062 5.809959 48 H 7.837636 8.941633 8.944140 7.835775 6.553196 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656146 5.649871 6.484445 7.252494 7.258327 33 H 3.142402 3.628096 4.034511 4.052575 3.612980 34 H 3.201413 3.615376 4.998357 5.879889 5.637553 35 H 2.759144 4.034349 4.986161 5.041300 4.089315 36 H 7.308599 8.324097 9.605184 10.027073 9.207994 37 H 8.336872 9.153588 10.518972 11.155285 10.503672 38 H 10.057965 10.648570 12.032172 12.851709 12.376194 39 H 8.168834 8.220403 9.508616 10.633617 10.601862 40 H 5.918513 6.160953 7.501488 8.502962 8.335520 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972050 4.902333 4.956000 4.024028 45 H 3.460244 4.489878 5.708541 6.125556 5.417833 46 H 3.319327 3.650753 4.733167 5.439837 5.223305 47 H 4.010577 4.727227 5.639680 5.964335 5.413321 48 H 2.673703 3.195876 3.932206 4.244272 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509081 0.000000 33 H 3.124180 4.158893 0.000000 34 H 4.436718 4.949127 4.921891 0.000000 35 H 2.822894 7.125381 4.809191 3.502664 0.000000 36 H 7.853022 8.730486 8.587296 5.259499 5.208004 37 H 9.127662 8.313632 9.264224 5.654076 6.806393 38 H 11.028617 9.041919 10.877360 7.036126 8.933883 39 H 9.453465 7.321716 9.464019 5.025903 8.083229 40 H 7.140000 6.421429 7.561681 2.777063 5.630781 41 H 3.363077 5.298575 4.172499 3.177003 4.518752 42 H 3.383904 8.037425 4.816948 6.932149 6.048101 43 H 2.131885 8.047861 4.133092 6.555889 4.557096 44 H 2.787658 5.156054 2.701676 3.637423 2.575937 45 H 4.093573 4.586330 3.795192 2.552127 3.022846 46 H 4.244911 7.387746 6.231204 2.675515 3.059592 47 H 4.434747 8.578287 6.847061 3.910607 2.518634 48 H 3.076742 7.890720 5.746375 3.774059 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317699 0.000000 38 H 4.710014 2.458074 0.000000 39 H 6.280622 4.949822 4.294459 0.000000 40 H 4.741504 4.290160 4.949889 2.472452 0.000000 41 H 8.230985 8.829834 10.121390 7.384010 5.482481 42 H 11.088496 12.237676 13.923296 11.611168 9.522237 43 H 9.710563 11.139595 13.116416 11.558314 9.249043 44 H 6.064565 7.097595 9.047585 8.299433 6.114762 45 H 4.854266 5.511663 7.327062 6.669230 4.602829 46 H 5.806709 6.889489 8.470132 6.394096 4.056551 47 H 5.354193 6.961415 8.863227 7.540295 5.150458 48 H 6.693281 8.112032 9.929966 8.103311 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954653 4.498835 0.000000 45 H 4.572736 7.183112 6.061516 1.771510 0.000000 46 H 3.491727 6.394765 6.057132 4.763912 4.402875 47 H 4.895607 6.878818 5.992318 4.923307 4.823436 48 H 3.557422 5.140409 4.555968 4.423724 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989914335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000036 -0.000017 0.000025 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 3.66D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000161 -0.000000467 -0.000000535 2 9 0.000000169 -0.000000003 0.000000124 3 9 0.000000496 0.000000906 0.000000488 4 8 -0.000000138 0.000000206 0.000000156 5 7 0.000000090 -0.000000289 0.000000421 6 7 -0.000000673 0.000000248 0.000000342 7 7 -0.000000351 0.000000379 0.000000748 8 7 0.000000261 -0.000000260 0.000000103 9 7 -0.000000317 -0.000000443 0.000000076 10 6 -0.000000407 0.000000214 0.000000749 11 6 0.000000009 0.000000701 0.000000638 12 6 -0.000000362 0.000000038 0.000000362 13 6 0.000000587 0.000000095 -0.000000229 14 6 -0.000000052 -0.000000329 -0.000000309 15 6 0.000000769 0.000000086 -0.000000436 16 6 -0.000000167 -0.000000083 -0.000000429 17 6 -0.000000213 -0.000000765 -0.000000328 18 6 -0.000000207 -0.000000223 -0.000000591 19 6 -0.000000461 -0.000000269 -0.000000235 20 6 -0.000000160 -0.000000470 -0.000000147 21 6 -0.000000389 -0.000000438 -0.000000372 22 6 -0.000000215 -0.000000701 -0.000000188 23 6 -0.000000424 -0.000000329 -0.000000181 24 6 0.000000024 -0.000000247 0.000000033 25 6 -0.000000326 -0.000000219 -0.000000117 26 6 0.000000052 0.000000374 0.000000131 27 6 0.000000253 0.000000618 0.000000176 28 6 0.000000754 0.000000537 0.000000030 29 6 0.000000431 0.000000650 0.000000405 30 6 0.000000340 0.000000421 0.000000003 31 6 0.000000304 0.000000070 0.000000174 32 1 -0.000000490 0.000000318 0.000000852 33 1 -0.000000271 0.000000167 0.000000489 34 1 0.000000026 0.000000068 0.000000140 35 1 0.000000171 -0.000000133 -0.000000374 36 1 -0.000000272 -0.000000814 -0.000000538 37 1 -0.000000536 -0.000000660 -0.000000470 38 1 -0.000000545 -0.000000716 -0.000000340 39 1 -0.000000127 -0.000000038 0.000000003 40 1 -0.000000008 -0.000000025 -0.000000212 41 1 0.000000394 0.000000506 0.000000181 42 1 0.000000604 0.000000744 0.000000230 43 1 0.000000392 0.000000353 0.000000039 44 1 -0.000000186 0.000000010 0.000000044 45 1 -0.000000199 -0.000000137 0.000000081 46 1 0.000000339 0.000000142 -0.000000362 47 1 0.000000359 -0.000000067 -0.000000540 48 1 0.000000512 0.000000274 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000098 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 118 DE= -2.73D-12 DEPred=-3.00D-11 R= 9.10D-02 Trust test= 9.10D-02 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.60342187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44340 0.55660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.794586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973640 7.928291 6.666317 2 9 0 -2.012124 10.806867 2.820630 3 9 0 2.347929 9.408353 -0.072976 4 8 0 1.087459 8.426223 4.446919 5 7 0 1.127603 11.186079 5.097255 6 7 0 2.117637 10.906759 5.974739 7 7 0 2.737429 12.579376 4.591093 8 7 0 -0.487014 7.382611 6.488842 9 7 0 3.761068 4.252774 12.000353 10 6 0 3.055609 11.765441 5.631104 11 6 0 1.519801 12.182366 4.282823 12 6 0 -0.105036 10.428596 5.106130 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346578 8.331812 4.367057 15 6 0 -1.353529 7.107227 3.441433 16 6 0 -1.470722 7.876730 5.798016 17 6 0 -2.190355 7.236018 8.031305 18 6 0 -0.870744 7.018998 7.765152 19 6 0 2.981803 4.724003 11.286730 20 6 0 0.123780 6.437849 8.684454 21 6 0 -0.112246 6.381139 10.061847 22 6 0 0.818508 5.818571 10.917108 23 6 0 2.013408 5.306766 10.403151 24 6 0 2.264222 5.366812 9.030208 25 6 0 1.324727 5.928559 8.182370 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168252 9.311372 1.951943 28 6 0 1.265859 9.754701 0.644584 29 6 0 0.293964 10.539147 0.050135 30 6 0 -0.818772 10.888938 0.804416 31 6 0 -0.913278 10.444063 2.109438 32 1 0 4.001391 11.812074 6.152062 33 1 0 0.892593 12.581569 3.498830 34 1 0 0.947412 8.008157 5.317032 35 1 0 -2.208153 8.960407 4.132007 36 1 0 -2.740276 7.011991 8.932407 37 1 0 -1.024498 6.795787 10.475521 38 1 0 0.629851 5.780433 11.983607 39 1 0 3.192042 4.971326 8.633547 40 1 0 1.514432 5.970882 7.117124 41 1 0 1.950692 8.702582 2.383676 42 1 0 0.410668 10.865268 -0.976102 43 1 0 -1.614029 11.500578 0.395478 44 1 0 -0.926988 11.085912 4.822159 45 1 0 -0.255367 10.104992 6.135541 46 1 0 -0.463337 6.500796 3.615255 47 1 0 -2.237213 6.493050 3.627215 48 1 0 -1.365144 7.414042 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898982 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233166 4.794040 0.000000 5 N 5.467662 3.896756 5.601857 2.835728 0.000000 6 N 5.938910 5.197433 6.234831 3.090074 1.352097 7 N 7.652153 5.369783 5.653375 4.471226 2.188382 8 N 2.551974 5.244737 7.429535 2.781643 4.360031 9 N 9.344392 12.670959 13.203873 9.034392 10.132060 10 C 7.221303 5.873631 6.212343 4.052934 2.082753 11 C 6.630928 4.062573 5.230099 3.784502 1.345253 12 C 4.112736 3.000596 5.820745 2.422003 1.446810 13 C 4.043137 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701187 3.808737 5.598843 2.951132 5.053197 16 C 1.736481 4.212321 7.169136 2.944774 4.265460 17 C 1.719293 6.319324 9.539100 5.000847 5.934684 18 C 2.540949 6.332377 8.803700 4.101891 5.336256 19 C 8.190420 11.559212 12.303978 8.004873 9.138167 20 C 3.986013 7.618059 9.511220 4.779017 6.035010 21 C 4.702220 8.696656 10.859610 6.095004 7.019391 22 C 6.074580 9.922123 11.662230 6.981083 7.923154 23 C 6.760693 10.195619 11.255407 6.787127 7.968909 24 C 6.291609 9.297322 9.960373 5.634830 7.115047 25 C 4.977278 7.980020 9.017020 4.499802 6.099042 26 C 5.267771 2.371652 3.619395 2.356385 3.024312 27 C 6.426002 3.620209 2.345494 2.648569 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156248 30 C 6.911640 2.344343 3.604156 4.792339 4.722831 31 C 5.598155 1.358265 4.058460 3.679462 3.693621 32 H 7.999955 6.947751 6.874804 4.781474 3.124604 33 H 6.828889 3.470864 4.994507 4.266585 2.134850 34 H 4.147480 4.777411 5.742316 0.975443 3.190605 35 H 2.841472 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230844 10.617406 6.063927 6.862353 37 H 4.426257 8.698363 11.378469 6.592627 7.268559 38 H 6.772887 10.779852 12.707273 8.000704 8.768729 39 H 7.115425 9.743043 9.808327 5.821807 7.442475 40 H 4.917059 7.367714 8.013018 3.652533 5.606049 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859229 4.504276 2.586739 5.984659 6.123935 43 H 7.343923 2.553640 4.504883 5.758808 5.451803 44 H 4.190498 2.293796 6.123858 3.357491 2.075345 45 H 3.522606 3.816733 6.768171 2.733659 2.039459 46 H 4.200993 4.644612 5.473587 2.608429 5.165200 47 H 3.440695 4.394344 6.573730 3.932241 5.958819 48 H 4.593715 3.480178 4.883792 3.354579 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403503 0.000000 9 N 9.126030 11.192734 7.630127 0.000000 10 C 1.317273 1.358438 5.700446 9.874471 0.000000 11 C 2.201627 1.317294 5.650794 11.289906 2.085760 12 C 2.433804 3.601489 3.366872 10.030846 3.471661 13 C 3.305595 4.410697 2.974060 10.015589 4.294546 14 C 4.606059 5.896703 2.478266 10.049567 5.724235 15 C 5.736121 6.928353 3.180155 10.371216 6.777471 16 C 4.699855 6.424958 1.299644 8.886713 5.969724 17 C 6.021843 8.041740 2.302619 7.750647 7.334627 18 C 5.220220 7.349243 1.381459 6.858762 6.519135 19 C 8.196982 10.324639 6.490040 1.156965 9.031799 20 C 5.593673 7.829758 2.467054 5.385129 6.804542 21 C 6.492925 8.744595 3.729579 4.826003 7.658818 22 C 7.211408 9.455644 4.874438 3.504826 8.265090 23 C 7.140142 9.337831 5.087540 2.591577 8.097722 24 C 6.328380 8.482379 4.253385 3.507619 7.288529 25 C 5.503165 7.689368 2.874841 4.829183 6.601068 26 C 4.050943 4.386439 4.434769 11.359021 4.682193 27 C 4.430516 4.484114 5.200334 11.544811 4.808408 28 C 5.519358 5.071414 6.546352 12.862767 5.666715 29 C 6.209819 5.545571 7.213223 13.940840 6.346471 30 C 5.946012 5.462881 6.687084 13.797196 6.251080 31 C 4.933669 4.903656 5.360351 12.570273 5.468111 32 H 2.097515 2.150111 6.315010 9.560507 1.080776 33 H 3.230457 2.143937 6.154076 12.242258 3.145044 34 H 3.194355 4.962580 1.954999 8.166171 4.319759 35 H 5.088852 6.145443 3.317594 10.940946 6.150016 36 H 6.893210 8.935773 3.344482 7.700198 8.190614 37 H 6.857853 9.067993 4.065324 5.629714 8.050658 38 H 8.037364 10.262396 5.831535 3.484041 9.058637 39 H 6.591887 8.627313 4.893823 3.489340 7.429217 40 H 5.102135 7.179746 2.528538 5.643155 6.177410 41 H 4.216870 4.530031 4.953495 10.749825 4.598666 42 H 7.157489 6.272611 8.286140 14.944519 7.173646 43 H 6.738405 6.140210 7.440222 14.700186 7.020502 44 H 3.260411 3.963808 4.084832 10.963399 4.120343 45 H 2.509948 4.179081 2.754967 9.207402 3.738195 46 H 5.625042 6.938753 3.005937 9.654485 6.645533 47 H 6.629963 7.919564 3.470363 10.540762 7.734832 48 H 6.094973 6.952544 4.187807 11.337935 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456880 2.975874 2.527188 1.506703 2.481804 17 C 7.230680 4.806012 4.827234 3.916559 4.667311 18 C 6.670959 4.391135 4.280518 3.673819 4.351484 19 C 10.335345 8.959397 8.936856 8.923735 9.274888 20 C 7.370393 5.364962 5.292840 4.938518 5.488149 21 C 8.349547 6.398523 6.529763 6.144862 6.774797 22 C 9.219730 7.474806 7.595529 7.342148 7.890760 23 C 9.218240 7.666772 7.632422 7.541541 7.939991 24 C 8.339281 6.828868 6.607397 6.601066 6.881248 25 C 7.372559 5.635407 5.354642 5.241002 5.571248 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714727 3.580271 2.535294 3.621696 3.665544 28 C 4.381190 4.715812 3.805695 4.765107 4.657540 29 C 4.703030 5.072919 4.347160 5.118547 5.098353 30 C 4.386479 4.384755 3.844005 4.417000 4.641246 31 C 3.696644 3.103813 2.557418 3.121890 3.619738 32 H 3.128811 4.457660 5.221268 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881408 5.917498 34 H 4.338346 2.647764 1.931232 2.503915 3.102237 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154733 5.766981 5.886571 4.952447 5.664180 37 H 8.592916 6.547754 6.816084 6.306856 7.048663 38 H 10.053796 8.333377 8.555013 8.272099 8.869212 39 H 8.586285 7.286645 6.950395 7.077773 7.223734 40 H 6.827578 5.151504 4.641250 4.617600 4.798665 41 H 3.987646 3.823205 2.730369 3.865651 3.818623 42 H 5.533644 6.119655 5.429922 6.168927 6.062167 43 H 5.039561 5.061269 4.689257 5.087834 5.352311 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054645 4.216479 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158732 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254692 5.767873 10.308130 6.777409 27 C 4.880026 7.248860 6.573118 10.557991 7.394237 28 C 6.129724 8.535387 7.921593 11.895699 8.771850 29 C 6.575768 8.987857 8.559759 12.934506 9.560390 30 C 5.868090 8.212977 7.964357 12.740868 9.099208 31 C 4.528526 6.854997 6.612108 11.494061 7.768916 32 H 6.749541 7.925248 7.022346 8.811647 7.094446 33 H 5.745174 7.656553 7.228628 11.258665 8.076327 34 H 2.469006 4.220077 3.205841 7.110676 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821473 2.743577 2.723888 4.582663 2.157449 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805950 6.940203 42 H 7.639350 10.053365 9.635628 13.953599 10.630648 43 H 6.506937 8.764957 8.657316 13.625822 9.867032 44 H 3.398058 5.168791 5.020375 9.876397 6.133997 45 H 2.560501 3.945771 3.543682 8.122135 4.482036 46 H 2.769921 4.798400 4.201923 8.595203 5.103473 47 H 2.685974 4.466565 4.389348 9.435880 5.581487 48 H 3.436686 5.699911 5.408050 10.257112 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082728 9.042484 7.942128 6.732814 27 C 8.717596 9.627884 9.390105 8.176952 7.091271 28 C 10.097769 11.009904 10.750470 9.516775 8.453464 29 C 10.848429 11.859598 11.726860 10.548776 9.404958 30 C 10.320826 11.430478 11.459390 10.376049 9.145171 31 C 8.966036 10.097985 10.185430 9.152707 7.891701 32 H 7.855156 8.292073 8.021401 7.269312 6.775134 33 H 9.084505 10.038649 10.092009 9.194033 8.147689 34 H 5.126727 6.014295 5.856831 4.743245 3.560514 35 H 6.797680 8.066561 8.396304 7.543768 6.170801 36 H 2.929190 4.245966 5.260076 5.268888 4.273246 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282458 9.078481 8.709046 7.443256 6.458474 42 H 11.925484 12.926094 12.765309 11.566976 10.444339 43 H 11.040956 12.202751 12.315646 11.279295 10.015956 44 H 7.088937 8.242575 8.555229 7.784575 6.554352 45 H 5.413266 6.510760 6.810494 6.097359 4.912108 46 H 6.457254 7.444838 7.323627 6.168242 4.937931 47 H 6.777352 7.933151 8.086307 7.122055 5.809949 48 H 7.837639 8.941636 8.944139 7.835771 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649884 6.484461 7.252508 7.258338 33 H 3.142400 3.628090 4.034505 4.052572 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308599 8.324098 9.605185 10.027073 9.207993 37 H 8.336843 9.153562 10.518946 11.155257 10.503641 38 H 10.057945 10.648552 12.032155 12.851689 12.376172 39 H 8.168862 8.220435 9.508648 10.633647 10.601889 40 H 5.918547 6.160990 7.501523 8.502994 8.335550 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955995 4.024024 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650757 4.733170 5.439840 5.223307 47 H 4.010575 4.727226 5.639678 5.964332 5.413317 48 H 2.673699 3.195872 3.932202 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949127 4.921887 0.000000 35 H 2.822892 7.125382 4.809194 3.502664 0.000000 36 H 7.853021 8.730475 8.587298 5.259498 5.208005 37 H 9.127630 8.313543 9.264164 5.654050 6.806379 38 H 11.028594 9.041841 10.877312 7.036108 8.933875 39 H 9.453491 7.321793 9.464068 5.025930 8.083238 40 H 7.140031 6.421514 7.561741 2.777108 5.630792 41 H 3.363077 5.298589 4.172491 3.177007 4.518752 42 H 3.383904 8.037441 4.816944 6.932151 6.048098 43 H 2.131886 8.047872 4.133096 6.555889 4.557093 44 H 2.787653 5.156053 2.701678 3.637424 2.575940 45 H 4.093570 4.586327 3.795193 2.552127 3.022846 46 H 4.244913 7.387751 6.231204 2.675517 3.059592 47 H 4.434743 8.578290 6.847060 3.910609 2.518632 48 H 3.076740 7.890722 5.746372 3.774057 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317723 0.000000 38 H 4.710023 2.458076 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472453 0.000000 41 H 8.230987 8.829812 10.121375 7.384044 5.482521 42 H 11.088495 12.237648 13.923276 11.611199 9.522269 43 H 9.710561 11.139563 13.116394 11.558340 9.249072 44 H 6.064568 7.097548 9.047551 8.299473 6.114812 45 H 4.854265 5.511609 7.327025 6.669273 4.602887 46 H 5.806709 6.889497 8.470141 6.394085 4.056533 47 H 5.354197 6.961438 8.863248 7.540279 5.150433 48 H 6.693283 8.112035 9.929971 8.103305 5.716655 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491730 6.394768 6.057135 4.763914 4.402877 47 H 4.895607 6.878814 5.992314 4.923308 4.823436 48 H 3.557417 5.140407 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988622912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000030 0.000005 -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 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 1677. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000118 -0.000000552 -0.000000451 2 9 0.000000054 0.000000050 0.000000023 3 9 0.000000570 0.000000873 0.000000422 4 8 0.000000027 0.000000213 0.000000108 5 7 -0.000000194 0.000000052 0.000000305 6 7 -0.000000344 0.000000108 0.000000602 7 7 -0.000000544 0.000000281 0.000000790 8 7 0.000000187 -0.000000187 -0.000000403 9 7 -0.000000487 -0.000000332 -0.000000104 10 6 -0.000000348 0.000000296 0.000000656 11 6 0.000000011 0.000000533 0.000000545 12 6 -0.000000273 -0.000000027 0.000000230 13 6 0.000000271 0.000000020 -0.000000019 14 6 0.000000111 -0.000000132 -0.000000210 15 6 0.000000526 0.000000085 -0.000000374 16 6 -0.000000152 -0.000000123 -0.000000428 17 6 -0.000000428 -0.000000543 -0.000000416 18 6 -0.000000258 -0.000000400 -0.000000243 19 6 -0.000000110 -0.000000503 0.000000121 20 6 -0.000000153 -0.000000444 -0.000000075 21 6 -0.000000443 -0.000000512 -0.000000324 22 6 -0.000000600 -0.000000529 -0.000000231 23 6 -0.000000327 -0.000000381 -0.000000108 24 6 0.000000015 -0.000000201 -0.000000178 25 6 -0.000000197 -0.000000145 -0.000000274 26 6 0.000000169 0.000000322 0.000000145 27 6 0.000000362 0.000000521 0.000000166 28 6 0.000000581 0.000000630 0.000000144 29 6 0.000000469 0.000000614 0.000000307 30 6 0.000000367 0.000000404 0.000000075 31 6 0.000000329 0.000000198 -0.000000002 32 1 -0.000000462 0.000000302 0.000000867 33 1 -0.000000204 0.000000216 0.000000552 34 1 0.000000072 0.000000097 0.000000030 35 1 0.000000153 -0.000000146 -0.000000310 36 1 -0.000000242 -0.000000751 -0.000000606 37 1 -0.000000472 -0.000000779 -0.000000436 38 1 -0.000000571 -0.000000781 -0.000000251 39 1 0.000000028 -0.000000025 -0.000000025 40 1 0.000000071 0.000000000 -0.000000185 41 1 0.000000395 0.000000512 0.000000235 42 1 0.000000600 0.000000735 0.000000278 43 1 0.000000365 0.000000359 0.000000076 44 1 -0.000000186 -0.000000030 0.000000098 45 1 -0.000000248 -0.000000133 0.000000135 46 1 0.000000438 0.000000118 -0.000000347 47 1 0.000000430 -0.000000078 -0.000000566 48 1 0.000000524 0.000000195 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000075 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 119 DE= -3.91D-11 DEPred=-2.79D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.08421818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45656 0.54344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.419976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928288 6.666318 2 9 0 -2.012122 10.806873 2.820632 3 9 0 2.347924 9.408344 -0.072979 4 8 0 1.087457 8.426221 4.446919 5 7 0 1.127609 11.186076 5.097254 6 7 0 2.117644 10.906752 5.974736 7 7 0 2.737441 12.579365 4.591087 8 7 0 -0.487016 7.382615 6.488844 9 7 0 3.761073 4.252785 12.000354 10 6 0 3.055619 11.765429 5.631099 11 6 0 1.519810 12.182360 4.282820 12 6 0 -0.105033 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346581 8.331816 4.367060 15 6 0 -1.353538 7.107232 3.441435 16 6 0 -1.470725 7.876733 5.798018 17 6 0 -2.190359 7.236014 8.031304 18 6 0 -0.870747 7.018997 7.765153 19 6 0 2.981807 4.724012 11.286731 20 6 0 0.123778 6.437850 8.684455 21 6 0 -0.112261 6.381111 10.061845 22 6 0 0.818494 5.818546 10.917105 23 6 0 2.013410 5.306772 10.403152 24 6 0 2.264236 5.366847 9.030213 25 6 0 1.324740 5.928591 8.182375 26 6 0 0.058017 9.654068 2.719148 27 6 0 1.168249 9.311368 1.951943 28 6 0 1.265856 9.754696 0.644583 29 6 0 0.293963 10.539144 0.050134 30 6 0 -0.818772 10.888939 0.804417 31 6 0 -0.913278 10.444064 2.109439 32 1 0 4.001402 11.812059 6.152055 33 1 0 0.892602 12.581565 3.498827 34 1 0 0.947410 8.008156 5.317033 35 1 0 -2.208155 8.960414 4.132011 36 1 0 -2.740281 7.011984 8.932405 37 1 0 -1.024525 6.795734 10.475517 38 1 0 0.629827 5.780386 11.983601 39 1 0 3.192069 4.971385 8.633554 40 1 0 1.514456 5.970935 7.117131 41 1 0 1.950687 8.702576 2.383675 42 1 0 0.410666 10.865264 -0.976103 43 1 0 -1.614027 11.500582 0.395479 44 1 0 -0.926983 11.085915 4.822159 45 1 0 -0.255364 10.104994 6.135541 46 1 0 -0.463346 6.500799 3.615254 47 1 0 -2.237223 6.493056 3.627219 48 1 0 -1.365155 7.414047 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467670 3.896756 5.601857 2.835727 0.000000 6 N 5.938918 5.197434 6.234830 3.090073 1.352097 7 N 7.652162 5.369784 5.653371 4.471223 2.188382 8 N 2.551974 5.244737 7.429534 2.781643 4.360029 9 N 9.344393 12.670957 13.203869 9.034389 10.132051 10 C 7.221311 5.873631 6.212341 4.052932 2.082753 11 C 6.630936 4.062573 5.230097 3.784500 1.345253 12 C 4.112743 3.000597 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404793 2.497626 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701182 3.808736 5.598842 2.951133 5.053197 16 C 1.736481 4.212322 7.169136 2.944775 4.265461 17 C 1.719293 6.319328 9.539100 5.000849 5.934691 18 C 2.540949 6.332379 8.803699 4.101892 5.336259 19 C 8.190422 11.559211 12.303974 8.004870 9.138159 20 C 3.986014 7.618060 9.511219 4.779017 6.035009 21 C 4.702220 8.696666 10.859617 6.095013 7.019411 22 C 6.074580 9.922130 11.662236 6.981090 7.923168 23 C 6.760694 10.195618 11.255404 6.787125 7.968903 24 C 6.291611 9.297312 9.960362 5.634817 7.115021 25 C 4.977280 7.980010 9.017009 4.499788 6.099015 26 C 5.267773 2.371652 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648569 3.661853 28 C 7.587517 4.072764 1.343772 4.031678 4.679128 29 C 7.827368 3.614604 2.347897 4.942245 5.156249 30 C 6.911643 2.344343 3.604156 4.792339 4.722832 31 C 5.598159 1.358265 4.058460 3.679462 3.693621 32 H 7.999963 6.947751 6.874801 4.781472 3.124604 33 H 6.828898 3.470865 4.994506 4.266583 2.134850 34 H 4.147482 4.777411 5.742315 0.975443 3.190603 35 H 2.841473 2.273225 6.216143 3.353443 4.124631 36 H 2.455447 7.230848 10.617405 6.063928 6.862361 37 H 4.426256 8.698382 11.378485 6.592644 7.268597 38 H 6.772887 10.779864 12.707284 8.000716 8.768755 39 H 7.115427 9.743027 9.808307 5.821786 7.442432 40 H 4.917062 7.367696 8.012997 3.652505 5.606001 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859231 4.504276 2.586739 5.984659 6.123936 43 H 7.343926 2.553640 4.504883 5.758808 5.451804 44 H 4.190507 2.293797 6.123857 3.357491 2.075345 45 H 3.522615 3.816733 6.768171 2.733659 2.039459 46 H 4.200989 4.644610 5.473584 2.608430 5.165200 47 H 3.440687 4.394344 6.573730 3.932241 5.958819 48 H 4.593710 3.480176 4.883793 3.354582 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412268 6.403500 0.000000 9 N 9.126018 11.192720 7.630127 0.000000 10 C 1.317273 1.358438 5.700443 9.874457 0.000000 11 C 2.201627 1.317294 5.650792 11.289896 2.085760 12 C 2.433804 3.601489 3.366870 10.030840 3.471661 13 C 3.305595 4.410695 2.974059 10.015586 4.294545 14 C 4.606059 5.896701 2.478266 10.049568 5.724234 15 C 5.736121 6.928351 3.180158 10.371221 6.777470 16 C 4.699855 6.424958 1.299644 8.886714 5.969724 17 C 6.021851 8.041747 2.302618 7.750649 7.334635 18 C 5.220222 7.349245 1.381460 6.858763 6.519137 19 C 8.196972 10.324628 6.490041 1.156965 9.031788 20 C 5.593672 7.829757 2.467054 5.385129 6.804540 21 C 6.492947 8.744617 3.729582 4.826003 7.658841 22 C 7.211425 9.455661 4.874440 3.504826 8.265108 23 C 7.140134 9.337823 5.087540 2.591577 8.097713 24 C 6.328348 8.482345 4.253383 3.507619 7.288493 25 C 5.503132 7.689335 2.874838 4.829183 6.601033 26 C 4.050943 4.386436 4.434769 11.359018 4.682191 27 C 4.430516 4.484110 5.200333 11.544807 4.808406 28 C 5.519358 5.071411 6.546351 12.862763 5.666713 29 C 6.209819 5.545569 7.213223 13.940836 6.346470 30 C 5.946012 5.462880 6.687084 13.797193 6.251079 31 C 4.933669 4.903654 5.360351 12.570271 5.468110 32 H 2.097515 2.150111 6.315006 9.560491 1.080776 33 H 3.230457 2.143936 6.154074 12.242249 3.145044 34 H 3.194352 4.962575 1.954999 8.166168 4.319755 35 H 5.088851 6.145443 3.317594 10.940945 6.150015 36 H 6.893219 8.935782 3.344482 7.700202 8.190624 37 H 6.857896 9.068037 4.065330 5.629713 8.050704 38 H 8.037394 10.262428 5.831538 3.484042 9.058670 39 H 6.591835 8.627258 4.893820 3.489341 7.429158 40 H 5.102077 7.179689 2.528532 5.643155 6.177349 41 H 4.216869 4.530026 4.953495 10.749821 4.598663 42 H 7.157489 6.272608 8.286139 14.944515 7.173645 43 H 6.738406 6.140209 7.440222 14.700183 7.020502 44 H 3.260412 3.963809 4.084831 10.963395 4.120344 45 H 2.509949 4.179082 2.754965 9.207397 3.738197 46 H 5.625042 6.938750 3.005941 9.654491 6.645531 47 H 6.629963 7.919562 3.470365 10.540767 7.734831 48 H 6.094974 6.952543 4.187810 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975876 2.527189 1.506703 2.481804 17 C 7.230687 4.806019 4.827236 3.916559 4.667308 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335336 8.959392 8.936854 8.923735 9.274893 20 C 7.370392 5.364962 5.292840 4.938518 5.488150 21 C 8.349567 6.398539 6.529773 6.144865 6.774795 22 C 9.219746 7.474818 7.595536 7.342150 7.890760 23 C 9.218233 7.666769 7.632420 7.541541 7.939994 24 C 8.339253 6.828849 6.607385 6.601064 6.881256 25 C 7.372531 5.635387 5.354629 5.241000 5.571255 26 C 3.312728 2.514789 1.525449 2.537097 3.000094 27 C 3.714725 3.580271 2.535294 3.621696 3.665544 28 C 4.381189 4.715812 3.805695 4.765107 4.657539 29 C 4.703029 5.072919 4.347160 5.118547 5.098352 30 C 4.386478 4.384755 3.844005 4.417000 4.641244 31 C 3.696643 3.103813 2.557418 3.121890 3.619737 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881407 5.917497 34 H 4.338342 2.647763 1.931232 2.503916 3.102240 35 H 4.929645 2.743645 2.164489 1.092105 2.154426 36 H 8.154741 5.766989 5.886574 4.952447 5.664175 37 H 8.592956 6.547785 6.816102 6.306863 7.048660 38 H 10.053824 8.333397 8.555025 8.272103 8.869209 39 H 8.586238 7.286615 6.950376 7.077768 7.223744 40 H 6.827529 5.151467 4.641226 4.617595 4.798677 41 H 3.987643 3.823205 2.730369 3.865651 3.818623 42 H 5.533643 6.119655 5.429923 6.168927 6.062166 43 H 5.039561 5.061269 4.689257 5.087834 5.352310 44 H 2.734936 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054642 4.216479 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246136 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718318 3.028604 2.501399 3.717470 1.398620 22 C 5.973417 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767874 10.308127 6.777409 27 C 4.880026 7.248860 6.573118 10.557988 7.394237 28 C 6.129724 8.535387 7.921593 11.895696 8.771849 29 C 6.575768 8.987858 8.559760 12.934503 9.560390 30 C 5.868091 8.212979 7.964358 12.740865 9.099208 31 C 4.528527 6.854999 6.612109 11.494059 7.768917 32 H 6.749542 7.925256 7.022348 8.811634 7.094444 33 H 5.745176 7.656560 7.228630 11.258658 8.076327 34 H 2.469006 4.220079 3.205842 7.110674 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931543 37 H 4.821478 2.743573 2.723889 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401870 39 H 6.182471 5.870415 4.631772 2.672967 3.401105 40 H 3.779342 4.020172 2.684690 4.592766 2.146741 41 H 4.903653 7.155053 6.305175 9.805947 6.940202 42 H 7.639350 10.053366 9.635628 13.953596 10.630647 43 H 6.506938 8.764960 8.657318 13.625820 9.867032 44 H 3.398060 5.168798 5.020378 9.876393 6.133998 45 H 2.560502 3.945779 3.543685 8.122131 4.482037 46 H 2.769921 4.798397 4.201924 8.595209 5.103476 47 H 2.685972 4.466559 4.389346 9.435884 5.581487 48 H 3.436685 5.699908 5.408051 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082734 9.042482 7.942117 6.732802 27 C 8.717604 9.627890 9.390103 8.176940 7.091259 28 C 10.097777 11.009910 10.750467 9.516763 8.453452 29 C 10.848437 11.859605 11.726858 10.548765 9.404947 30 C 10.320835 11.430485 11.459388 10.376038 9.145161 31 C 8.966046 10.097992 10.185429 9.152696 7.891690 32 H 7.855182 8.292093 8.021391 7.269271 6.775096 33 H 9.084524 10.038664 10.092004 9.194008 8.147664 34 H 5.126736 6.014302 5.856829 4.743233 3.560500 35 H 6.797683 8.066563 8.396304 7.543765 6.170798 36 H 2.929186 4.245965 5.260079 5.268894 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078487 8.709043 7.443243 6.458462 42 H 11.925492 12.926101 12.765307 11.566965 10.444328 43 H 11.040965 12.202758 12.315645 11.279285 10.015946 44 H 7.088953 8.242587 8.555226 7.784558 6.554335 45 H 5.413284 6.510773 6.810491 6.097340 4.912088 46 H 6.457253 7.444838 7.323632 6.168252 4.937941 47 H 6.777345 7.933146 8.086311 7.122066 5.809960 48 H 7.837639 8.941637 8.944143 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656153 5.649881 6.484459 7.252507 7.258338 33 H 3.142399 3.628088 4.034504 4.052571 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308601 8.324099 9.605186 10.027074 9.207995 37 H 8.336861 9.153578 10.518963 11.155274 10.503659 38 H 10.057957 10.648564 12.032166 12.851701 12.376184 39 H 8.168843 8.220415 9.508628 10.633628 10.601871 40 H 5.918525 6.160967 7.501502 8.502975 8.335531 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319328 3.650754 4.733167 5.439837 5.223305 47 H 4.010575 4.727226 5.639678 5.964332 5.413317 48 H 2.673700 3.195873 3.932203 4.244269 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436718 4.949122 4.921884 0.000000 35 H 2.822893 7.125381 4.809194 3.502664 0.000000 36 H 7.853023 8.730485 8.587307 5.259500 5.208005 37 H 9.127648 8.313591 9.264202 5.654066 6.806386 38 H 11.028606 9.041877 10.877338 7.036118 8.933879 39 H 9.453473 7.321727 9.464027 5.025911 8.083232 40 H 7.140011 6.421449 7.561697 2.777079 5.630786 41 H 3.363077 5.298585 4.172489 3.177007 4.518753 42 H 3.383904 8.037440 4.816944 6.932150 6.048099 43 H 2.131886 8.047871 4.133096 6.555889 4.557094 44 H 2.787653 5.156053 2.701678 3.637423 2.575939 45 H 4.093570 4.586328 3.795193 2.552126 3.022844 46 H 4.244910 7.387748 6.231202 2.675520 3.059592 47 H 4.434744 8.578288 6.847060 3.910611 2.518633 48 H 3.076739 7.890722 5.746372 3.774061 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280615 4.949822 4.294460 0.000000 40 H 4.741496 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829827 10.121386 7.384023 5.482496 42 H 11.088496 12.237665 13.923288 11.611180 9.522250 43 H 9.710564 11.139581 13.116406 11.558323 9.249054 44 H 6.064576 7.097579 9.047572 8.299445 6.114780 45 H 4.854273 5.511643 7.327047 6.669243 4.602850 46 H 5.806706 6.889493 8.470139 6.394098 4.056550 47 H 5.354190 6.961425 8.863239 7.540296 5.150455 48 H 6.693279 8.112034 9.929970 8.103314 5.716665 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572739 7.183111 6.061513 1.771510 0.000000 46 H 3.491729 6.394764 6.057132 4.763913 4.402877 47 H 4.895607 6.878814 5.992314 4.923308 4.823436 48 H 3.557419 5.140406 4.555965 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989499577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000012 -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 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2828 2716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000022 -0.000000483 -0.000000600 2 9 0.000000155 0.000000013 -0.000000017 3 9 0.000000548 0.000000893 0.000000435 4 8 -0.000000103 0.000000247 0.000000102 5 7 0.000000060 -0.000000209 0.000000517 6 7 -0.000000627 0.000000293 0.000000334 7 7 -0.000000369 0.000000554 0.000000816 8 7 0.000000107 -0.000000354 0.000000137 9 7 -0.000000336 -0.000000430 0.000000041 10 6 -0.000000434 0.000000034 0.000000730 11 6 -0.000000152 0.000000408 0.000000564 12 6 -0.000000201 0.000000117 0.000000334 13 6 0.000000428 0.000000143 -0.000000144 14 6 0.000000065 -0.000000219 -0.000000275 15 6 0.000000631 0.000000049 -0.000000419 16 6 -0.000000117 -0.000000131 -0.000000363 17 6 -0.000000053 -0.000000667 -0.000000389 18 6 -0.000000066 -0.000000311 -0.000000548 19 6 -0.000000424 -0.000000314 -0.000000150 20 6 -0.000000182 -0.000000410 -0.000000324 21 6 -0.000000349 -0.000000488 -0.000000421 22 6 -0.000000252 -0.000000661 -0.000000192 23 6 -0.000000399 -0.000000323 -0.000000259 24 6 -0.000000116 -0.000000208 -0.000000027 25 6 -0.000000267 -0.000000214 -0.000000049 26 6 0.000000195 0.000000322 0.000000046 27 6 0.000000252 0.000000568 0.000000232 28 6 0.000000724 0.000000531 0.000000151 29 6 0.000000449 0.000000651 0.000000302 30 6 0.000000305 0.000000418 0.000000092 31 6 0.000000247 0.000000153 0.000000185 32 1 -0.000000451 0.000000330 0.000000859 33 1 -0.000000237 0.000000222 0.000000477 34 1 0.000000030 0.000000066 0.000000070 35 1 0.000000161 -0.000000118 -0.000000352 36 1 -0.000000309 -0.000000771 -0.000000524 37 1 -0.000000532 -0.000000672 -0.000000415 38 1 -0.000000543 -0.000000719 -0.000000308 39 1 -0.000000109 -0.000000037 0.000000021 40 1 0.000000009 -0.000000039 -0.000000138 41 1 0.000000387 0.000000518 0.000000201 42 1 0.000000611 0.000000747 0.000000224 43 1 0.000000369 0.000000362 0.000000051 44 1 -0.000000184 -0.000000045 0.000000089 45 1 -0.000000218 -0.000000111 0.000000093 46 1 0.000000393 0.000000138 -0.000000347 47 1 0.000000403 -0.000000070 -0.000000550 48 1 0.000000520 0.000000231 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000067 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= 5.91D-11 DEPred=-2.42D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.77299120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61515 0.38485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 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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 0.000006 0.000004 NO Predicted change in Energy=-6.110383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928288 6.666317 2 9 0 -2.012123 10.806871 2.820631 3 9 0 2.347925 9.408347 -0.072978 4 8 0 1.087457 8.426222 4.446919 5 7 0 1.127607 11.186077 5.097254 6 7 0 2.117642 10.906754 5.974737 7 7 0 2.737437 12.579369 4.591090 8 7 0 -0.487015 7.382614 6.488844 9 7 0 3.761072 4.252782 12.000354 10 6 0 3.055615 11.765433 5.631101 11 6 0 1.519808 12.182362 4.282821 12 6 0 -0.105034 10.428597 5.106130 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346580 8.331815 4.367059 15 6 0 -1.353535 7.107230 3.441434 16 6 0 -1.470724 7.876731 5.798018 17 6 0 -2.190357 7.236014 8.031304 18 6 0 -0.870746 7.018997 7.765152 19 6 0 2.981806 4.724009 11.286731 20 6 0 0.123779 6.437850 8.684454 21 6 0 -0.112255 6.381121 10.061845 22 6 0 0.818499 5.818555 10.917106 23 6 0 2.013409 5.306770 10.403152 24 6 0 2.264231 5.366835 9.030211 25 6 0 1.324735 5.928580 8.182373 26 6 0 0.058017 9.654069 2.719148 27 6 0 1.168250 9.311369 1.951943 28 6 0 1.265857 9.754697 0.644583 29 6 0 0.293963 10.539145 0.050135 30 6 0 -0.818772 10.888939 0.804416 31 6 0 -0.913278 10.444064 2.109439 32 1 0 4.001399 11.812064 6.152059 33 1 0 0.892600 12.581566 3.498828 34 1 0 0.947410 8.008156 5.317032 35 1 0 -2.208154 8.960412 4.132010 36 1 0 -2.740280 7.011985 8.932405 37 1 0 -1.024516 6.795753 10.475519 38 1 0 0.629835 5.780402 11.983603 39 1 0 3.192059 4.971365 8.633551 40 1 0 1.514447 5.970917 7.117129 41 1 0 1.950689 8.702578 2.383675 42 1 0 0.410666 10.865265 -0.976102 43 1 0 -1.614028 11.500580 0.395479 44 1 0 -0.926984 11.085915 4.822159 45 1 0 -0.255365 10.104994 6.135541 46 1 0 -0.463343 6.500798 3.615254 47 1 0 -2.237220 6.493055 3.627217 48 1 0 -1.365151 7.414046 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467668 3.896757 5.601857 2.835727 0.000000 6 N 5.938916 5.197434 6.234831 3.090073 1.352097 7 N 7.652159 5.369785 5.653373 4.471224 2.188382 8 N 2.551974 5.244737 7.429534 2.781643 4.360029 9 N 9.344393 12.670958 13.203870 9.034390 10.132053 10 C 7.221309 5.873632 6.212342 4.052933 2.082753 11 C 6.630935 4.062574 5.230097 3.784500 1.345253 12 C 4.112742 3.000597 5.820745 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847285 15 C 3.701183 3.808736 5.598842 2.951132 5.053197 16 C 1.736481 4.212322 7.169136 2.944774 4.265461 17 C 1.719293 6.319327 9.539100 5.000848 5.934689 18 C 2.540949 6.332378 8.803699 4.101892 5.336258 19 C 8.190421 11.559211 12.303975 8.004871 9.138161 20 C 3.986013 7.618060 9.511219 4.779017 6.035009 21 C 4.702220 8.696662 10.859615 6.095010 7.019403 22 C 6.074580 9.922127 11.662234 6.981088 7.923163 23 C 6.760694 10.195618 11.255405 6.787126 7.968905 24 C 6.291610 9.297316 9.960366 5.634822 7.115029 25 C 4.977280 7.980014 9.017013 4.499793 6.099024 26 C 5.267773 2.371652 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648569 3.661852 28 C 7.587517 4.072764 1.343772 4.031679 4.679128 29 C 7.827368 3.614604 2.347897 4.942245 5.156249 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999961 6.947752 6.874803 4.781473 3.124604 33 H 6.828896 3.470865 4.994506 4.266583 2.134850 34 H 4.147481 4.777411 5.742315 0.975443 3.190604 35 H 2.841473 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230847 10.617405 6.063928 6.862359 37 H 4.426256 8.698375 11.378479 6.592638 7.268584 38 H 6.772887 10.779860 12.707280 8.000712 8.768745 39 H 7.115426 9.743032 9.808314 5.821793 7.442446 40 H 4.917060 7.367702 8.013005 3.652515 5.606017 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123935 43 H 7.343925 2.553640 4.504883 5.758808 5.451804 44 H 4.190505 2.293797 6.123857 3.357491 2.075345 45 H 3.522613 3.816733 6.768171 2.733659 2.039459 46 H 4.200990 4.644611 5.473585 2.608430 5.165200 47 H 3.440689 4.394344 6.573730 3.932241 5.958819 48 H 4.593711 3.480176 4.883792 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412268 6.403500 0.000000 9 N 9.126022 11.192724 7.630127 0.000000 10 C 1.317273 1.358438 5.700443 9.874461 0.000000 11 C 2.201627 1.317294 5.650792 11.289899 2.085760 12 C 2.433804 3.601489 3.366871 10.030842 3.471661 13 C 3.305595 4.410696 2.974060 10.015587 4.294545 14 C 4.606059 5.896702 2.478266 10.049568 5.724234 15 C 5.736121 6.928352 3.180157 10.371220 6.777470 16 C 4.699855 6.424958 1.299644 8.886713 5.969724 17 C 6.021848 8.041745 2.302618 7.750648 7.334633 18 C 5.220221 7.349244 1.381460 6.858762 6.519136 19 C 8.196975 10.324631 6.490040 1.156965 9.031791 20 C 5.593671 7.829757 2.467054 5.385129 6.804540 21 C 6.492938 8.744609 3.729581 4.826003 7.658832 22 C 7.211418 9.455654 4.874439 3.504826 8.265101 23 C 7.140136 9.337825 5.087540 2.591577 8.097715 24 C 6.328358 8.482356 4.253384 3.507619 7.288504 25 C 5.503143 7.689346 2.874839 4.829183 6.601044 26 C 4.050943 4.386438 4.434769 11.359019 4.682192 27 C 4.430516 4.484112 5.200333 11.544808 4.808407 28 C 5.519358 5.071413 6.546352 12.862765 5.666715 29 C 6.209820 5.545571 7.213223 13.940838 6.346471 30 C 5.946012 5.462881 6.687084 13.797194 6.251080 31 C 4.933669 4.903656 5.360351 12.570272 5.468111 32 H 2.097514 2.150111 6.315006 9.560495 1.080776 33 H 3.230457 2.143937 6.154075 12.242252 3.145044 34 H 3.194353 4.962577 1.954999 8.166169 4.319756 35 H 5.088851 6.145443 3.317594 10.940945 6.150015 36 H 6.893216 8.935780 3.344482 7.700200 8.190621 37 H 6.857880 9.068021 4.065328 5.629713 8.050688 38 H 8.037383 10.262416 5.831537 3.484042 9.058658 39 H 6.591852 8.627276 4.893821 3.489341 7.429178 40 H 5.102097 7.179708 2.528534 5.643155 6.177369 41 H 4.216870 4.530028 4.953495 10.749823 4.598664 42 H 7.157490 6.272610 8.286140 14.944517 7.173646 43 H 6.738406 6.140210 7.440222 14.700184 7.020503 44 H 3.260411 3.963808 4.084831 10.963396 4.120343 45 H 2.509948 4.179082 2.754966 9.207399 3.738196 46 H 5.625042 6.938752 3.005940 9.654489 6.645531 47 H 6.629963 7.919563 3.470366 10.540766 7.734832 48 H 6.094973 6.952544 4.187809 11.337938 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975875 2.527189 1.506703 2.481804 17 C 7.230685 4.806017 4.827235 3.916559 4.667309 18 C 6.670960 4.391137 4.280519 3.673819 4.351484 19 C 10.335338 8.959394 8.936855 8.923735 9.274892 20 C 7.370392 5.364962 5.292840 4.938518 5.488150 21 C 8.349560 6.398533 6.529769 6.144864 6.774796 22 C 9.219740 7.474814 7.595533 7.342149 7.890760 23 C 9.218235 7.666770 7.632421 7.541541 7.939993 24 C 8.339262 6.828856 6.607389 6.601065 6.881253 25 C 7.372540 5.635394 5.354633 5.241001 5.571253 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714725 3.580271 2.535294 3.621696 3.665544 28 C 4.381189 4.715812 3.805695 4.765107 4.657539 29 C 4.703030 5.072919 4.347160 5.118547 5.098352 30 C 4.386479 4.384755 3.844005 4.417000 4.641245 31 C 3.696644 3.103813 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881407 5.917497 34 H 4.338343 2.647763 1.931232 2.503916 3.102239 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154740 5.766987 5.886573 4.952447 5.664176 37 H 8.592942 6.547774 6.816096 6.306861 7.048661 38 H 10.053814 8.333390 8.555021 8.272102 8.869210 39 H 8.586254 7.286625 6.950383 7.077770 7.223741 40 H 6.827545 5.151480 4.641235 4.617597 4.798673 41 H 3.987644 3.823205 2.730369 3.865651 3.818623 42 H 5.533644 6.119655 5.429922 6.168927 6.062166 43 H 5.039562 5.061269 4.689257 5.087834 5.352310 44 H 2.734936 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054643 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308128 6.777409 27 C 4.880026 7.248860 6.573118 10.557989 7.394237 28 C 6.129724 8.535387 7.921593 11.895697 8.771850 29 C 6.575768 8.987858 8.559759 12.934504 9.560390 30 C 5.868090 8.212978 7.964358 12.740866 9.099208 31 C 4.528527 6.854999 6.612109 11.494059 7.768916 32 H 6.749541 7.925253 7.022347 8.811637 7.094444 33 H 5.745176 7.656559 7.228630 11.258660 8.076327 34 H 2.469006 4.220078 3.205842 7.110675 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821476 2.743574 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779343 4.020170 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305175 9.805948 6.940202 42 H 7.639350 10.053366 9.635628 13.953597 10.630647 43 H 6.506938 8.764959 8.657317 13.625820 9.867032 44 H 3.398060 5.168797 5.020377 9.876395 6.133998 45 H 2.560502 3.945777 3.543685 8.122132 4.482037 46 H 2.769921 4.798397 4.201923 8.595207 5.103475 47 H 2.685973 4.466561 4.389348 9.435884 5.581488 48 H 3.436685 5.699909 5.408051 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040920 9.082732 9.042482 7.942121 6.732806 27 C 8.717601 9.627888 9.390104 8.176944 7.091263 28 C 10.097774 11.009908 10.750468 9.516767 8.453456 29 C 10.848434 11.859603 11.726859 10.548769 9.404951 30 C 10.320832 11.430483 11.459389 10.376042 9.145164 31 C 8.966042 10.097989 10.185429 9.152700 7.891694 32 H 7.855172 8.292085 8.021393 7.269284 6.775108 33 H 9.084517 10.038658 10.092005 9.194016 8.147673 34 H 5.126733 6.014299 5.856830 4.743237 3.560505 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929187 4.245965 5.260077 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282463 9.078485 8.709044 7.443248 6.458466 42 H 11.925489 12.926098 12.765308 11.566968 10.444332 43 H 11.040961 12.202755 12.315645 11.279288 10.015950 44 H 7.088948 8.242583 8.555227 7.784564 6.554341 45 H 5.413278 6.510769 6.810492 6.097347 4.912095 46 H 6.457253 7.444838 7.323630 6.168249 4.937938 47 H 6.777348 7.933149 8.086310 7.122063 5.809957 48 H 7.837639 8.941637 8.944142 7.835775 6.553196 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656154 5.649883 6.484461 7.252508 7.258339 33 H 3.142399 3.628088 4.034503 4.052571 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308600 8.324099 9.605186 10.027074 9.207994 37 H 8.336854 9.153572 10.518957 11.155268 10.503653 38 H 10.057952 10.648560 12.032162 12.851697 12.376180 39 H 8.168850 8.220422 9.508635 10.633634 10.601877 40 H 5.918533 6.160975 7.501509 8.502981 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955995 4.024023 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319329 3.650755 4.733169 5.439838 5.223306 47 H 4.010575 4.727226 5.639678 5.964331 5.413316 48 H 2.673699 3.195872 3.932202 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949124 4.921885 0.000000 35 H 2.822892 7.125382 4.809195 3.502664 0.000000 36 H 7.853023 8.730482 8.587305 5.259499 5.208005 37 H 9.127641 8.313573 9.264188 5.654060 6.806383 38 H 11.028602 9.041863 10.877329 7.036115 8.933878 39 H 9.453480 7.321748 9.464041 5.025918 8.083234 40 H 7.140018 6.421471 7.561711 2.777089 5.630788 41 H 3.363077 5.298587 4.172489 3.177007 4.518752 42 H 3.383904 8.037441 4.816944 6.932150 6.048098 43 H 2.131886 8.047872 4.133097 6.555889 4.557094 44 H 2.787653 5.156053 2.701678 3.637423 2.575940 45 H 4.093570 4.586327 3.795193 2.552127 3.022845 46 H 4.244911 7.387749 6.231202 2.675519 3.059592 47 H 4.434743 8.578289 6.847060 3.910611 2.518633 48 H 3.076739 7.890722 5.746371 3.774059 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317715 0.000000 38 H 4.710019 2.458075 0.000000 39 H 6.280612 4.949822 4.294460 0.000000 40 H 4.741492 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829822 10.121382 7.384030 5.482505 42 H 11.088496 12.237659 13.923284 11.611187 9.522257 43 H 9.710563 11.139575 13.116402 11.558329 9.249060 44 H 6.064575 7.097569 9.047565 8.299455 6.114792 45 H 4.854272 5.511631 7.327039 6.669253 4.602863 46 H 5.806706 6.889495 8.470140 6.394094 4.056544 47 H 5.354192 6.961430 8.863242 7.540291 5.150448 48 H 6.693280 8.112034 9.929971 8.103311 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498830 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491729 6.394766 6.057133 4.763914 4.402877 47 H 4.895607 6.878814 5.992313 4.923308 4.823436 48 H 3.557418 5.140406 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989152735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 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 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3427 2047. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000000472 -0.000000617 2 9 0.000000186 0.000000014 -0.000000033 3 9 0.000000573 0.000000874 0.000000406 4 8 -0.000000021 0.000000215 0.000000128 5 7 0.000000008 -0.000000129 0.000000558 6 7 -0.000000569 0.000000299 0.000000234 7 7 -0.000000209 0.000000462 0.000000674 8 7 -0.000000025 -0.000000331 0.000000200 9 7 -0.000000361 -0.000000380 -0.000000005 10 6 -0.000000441 0.000000087 0.000000900 11 6 -0.000000354 0.000000334 0.000000648 12 6 -0.000000155 0.000000104 0.000000265 13 6 0.000000319 0.000000161 -0.000000107 14 6 0.000000110 -0.000000153 -0.000000305 15 6 0.000000563 0.000000037 -0.000000418 16 6 0.000000035 -0.000000164 -0.000000310 17 6 0.000000032 -0.000000672 -0.000000393 18 6 0.000000040 -0.000000357 -0.000000588 19 6 -0.000000282 -0.000000441 0.000000019 20 6 -0.000000210 -0.000000400 -0.000000420 21 6 -0.000000397 -0.000000556 -0.000000507 22 6 -0.000000420 -0.000000658 -0.000000138 23 6 -0.000000375 -0.000000314 -0.000000313 24 6 -0.000000117 -0.000000112 -0.000000186 25 6 -0.000000274 -0.000000123 -0.000000018 26 6 0.000000206 0.000000303 0.000000029 27 6 0.000000272 0.000000544 0.000000243 28 6 0.000000683 0.000000546 0.000000211 29 6 0.000000466 0.000000647 0.000000243 30 6 0.000000311 0.000000426 0.000000106 31 6 0.000000205 0.000000171 0.000000215 32 1 -0.000000425 0.000000337 0.000000849 33 1 -0.000000211 0.000000259 0.000000489 34 1 0.000000048 0.000000074 0.000000058 35 1 0.000000137 -0.000000104 -0.000000336 36 1 -0.000000334 -0.000000759 -0.000000528 37 1 -0.000000547 -0.000000735 -0.000000383 38 1 -0.000000569 -0.000000771 -0.000000269 39 1 -0.000000047 0.000000007 0.000000034 40 1 0.000000054 -0.000000003 -0.000000084 41 1 0.000000378 0.000000527 0.000000198 42 1 0.000000608 0.000000748 0.000000230 43 1 0.000000360 0.000000371 0.000000057 44 1 -0.000000198 -0.000000058 0.000000092 45 1 -0.000000237 -0.000000128 0.000000074 46 1 0.000000412 0.000000139 -0.000000344 47 1 0.000000419 -0.000000074 -0.000000553 48 1 0.000000521 0.000000207 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000900 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000098 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.68D-11 DEPred=-6.11D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.39943467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34887 0.65113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.134388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928281 6.666314 2 9 0 -2.012122 10.806874 2.820633 3 9 0 2.347921 9.408345 -0.072980 4 8 0 1.087455 8.426219 4.446917 5 7 0 1.127611 11.186072 5.097256 6 7 0 2.117644 10.906747 5.974740 7 7 0 2.737446 12.579358 4.591092 8 7 0 -0.487016 7.382616 6.488843 9 7 0 3.761076 4.252795 12.000357 10 6 0 3.055620 11.765422 5.631104 11 6 0 1.519816 12.182355 4.282823 12 6 0 -0.105032 10.428596 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346582 8.331816 4.367059 15 6 0 -1.353540 7.107233 3.441432 16 6 0 -1.470725 7.876731 5.798017 17 6 0 -2.190360 7.236007 8.031301 18 6 0 -0.870748 7.018995 7.765151 19 6 0 2.981809 4.724020 11.286733 20 6 0 0.123779 6.437851 8.684453 21 6 0 -0.112260 6.381115 10.061844 22 6 0 0.818496 5.818552 10.917105 23 6 0 2.013411 5.306777 10.403153 24 6 0 2.264237 5.366849 9.030213 25 6 0 1.324740 5.928591 8.182375 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168247 9.311368 1.951942 28 6 0 1.265854 9.754697 0.644582 29 6 0 0.293961 10.539146 0.050135 30 6 0 -0.818773 10.888942 0.804418 31 6 0 -0.913279 10.444066 2.109440 32 1 0 4.001403 11.812050 6.152063 33 1 0 0.892610 12.581562 3.498829 34 1 0 0.947409 8.008155 5.317031 35 1 0 -2.208155 8.960414 4.132011 36 1 0 -2.740283 7.011975 8.932401 37 1 0 -1.024525 6.795738 10.475516 38 1 0 0.629829 5.780394 11.983602 39 1 0 3.192069 4.971388 8.633555 40 1 0 1.514455 5.970934 7.117131 41 1 0 1.950685 8.702575 2.383673 42 1 0 0.410664 10.865267 -0.976102 43 1 0 -1.614029 11.500585 0.395481 44 1 0 -0.926981 11.085916 4.822159 45 1 0 -0.255366 10.104993 6.135541 46 1 0 -0.463348 6.500799 3.615251 47 1 0 -2.237225 6.493058 3.627216 48 1 0 -1.365157 7.414049 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467673 3.896758 5.601858 2.835726 0.000000 6 N 5.938919 5.197435 6.234834 3.090072 1.352097 7 N 7.652165 5.369788 5.653373 4.471221 2.188382 8 N 2.551974 5.244736 7.429534 2.781642 4.360025 9 N 9.344393 12.670954 13.203869 9.034388 10.132042 10 C 7.221313 5.873634 6.212345 4.052930 2.082753 11 C 6.630941 4.062577 5.230097 3.784497 1.345253 12 C 4.112748 3.000596 5.820745 2.422003 1.446810 13 C 4.043141 2.871819 4.880455 1.404793 2.497625 14 C 2.845480 2.993374 5.875561 2.437176 3.847284 15 C 3.701179 3.808736 5.598841 2.951133 5.053197 16 C 1.736481 4.212323 7.169136 2.944774 4.265461 17 C 1.719293 6.319329 9.539100 5.000849 5.934691 18 C 2.540949 6.332378 8.803699 4.101892 5.336256 19 C 8.190421 11.559208 12.303975 8.004870 9.138151 20 C 3.986013 7.618059 9.511219 4.779016 6.035004 21 C 4.702220 8.696663 10.859617 6.095012 7.019404 22 C 6.074579 9.922127 11.662236 6.981089 7.923160 23 C 6.760694 10.195616 11.255404 6.787125 7.968896 24 C 6.291611 9.297311 9.960363 5.634817 7.115014 25 C 4.977280 7.980010 9.017010 4.499788 6.099010 26 C 5.267774 2.371652 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648569 3.661854 28 C 7.587517 4.072764 1.343772 4.031678 4.679130 29 C 7.827369 3.614604 2.347897 4.942245 5.156251 30 C 6.911644 2.344343 3.604157 4.792339 4.722834 31 C 5.598160 1.358265 4.058460 3.679462 3.693623 32 H 7.999964 6.947754 6.874806 4.781471 3.124604 33 H 6.828903 3.470869 4.994502 4.266580 2.134850 34 H 4.147483 4.777410 5.742316 0.975443 3.190600 35 H 2.841473 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230849 10.617405 6.063929 6.862363 37 H 4.426256 8.698378 11.378483 6.592642 7.268590 38 H 6.772887 10.779861 12.707283 8.000714 8.768746 39 H 7.115426 9.743026 9.808309 5.821787 7.442426 40 H 4.917062 7.367697 8.013000 3.652506 5.605998 41 H 6.571878 4.508087 2.586707 2.253556 3.769449 42 H 8.859231 4.504276 2.586739 5.984659 6.123938 43 H 7.343927 2.553640 4.504883 5.758808 5.451806 44 H 4.190514 2.293796 6.123856 3.357491 2.075345 45 H 3.522618 3.816732 6.768172 2.733660 2.039459 46 H 4.200986 4.644610 5.473583 2.608430 5.165199 47 H 3.440683 4.394344 6.573729 3.932241 5.958819 48 H 4.593708 3.480176 4.883791 3.354581 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403495 0.000000 9 N 9.126007 11.192706 7.630127 0.000000 10 C 1.317273 1.358438 5.700437 9.874441 0.000000 11 C 2.201627 1.317294 5.650788 11.289885 2.085760 12 C 2.433804 3.601489 3.366869 10.030836 3.471661 13 C 3.305595 4.410695 2.974059 10.015584 4.294545 14 C 4.606058 5.896701 2.478267 10.049568 5.724233 15 C 5.736120 6.928351 3.180160 10.371225 6.777469 16 C 4.699853 6.424957 1.299644 8.886713 5.969722 17 C 6.021849 8.041747 2.302618 7.750648 7.334633 18 C 5.220217 7.349241 1.381459 6.858762 6.519132 19 C 8.196960 10.324614 6.490040 1.156965 9.031773 20 C 5.593664 7.829749 2.467054 5.385129 6.804531 21 C 6.492937 8.744608 3.729581 4.826003 7.658830 22 C 7.211413 9.455650 4.874439 3.504826 8.265095 23 C 7.140123 9.337811 5.087540 2.591577 8.097699 24 C 6.328339 8.482335 4.253383 3.507619 7.288481 25 C 5.503125 7.689327 2.874838 4.829183 6.601024 26 C 4.050945 4.386438 4.434768 11.359017 4.682193 27 C 4.430519 4.484112 5.200333 11.544807 4.808409 28 C 5.519362 5.071414 6.546351 12.862763 5.666717 29 C 6.209823 5.545573 7.213223 13.940836 6.346475 30 C 5.946015 5.462884 6.687083 13.797192 6.251084 31 C 4.933671 4.903658 5.360350 12.570269 5.468113 32 H 2.097515 2.150111 6.314999 9.560472 1.080776 33 H 3.230457 2.143937 6.154072 12.242240 3.145044 34 H 3.194349 4.962571 1.954998 8.166168 4.319751 35 H 5.088850 6.145444 3.317594 10.940944 6.150015 36 H 6.893218 8.935783 3.344482 7.700200 8.190623 37 H 6.857886 9.068028 4.065329 5.629713 8.050693 38 H 8.037382 10.262415 5.831537 3.484042 9.058656 39 H 6.591826 8.627248 4.893820 3.489341 7.429147 40 H 5.102073 7.179683 2.528533 5.643155 6.177342 41 H 4.216872 4.530026 4.953494 10.749822 4.598665 42 H 7.157493 6.272613 8.286139 14.944515 7.173650 43 H 6.738409 6.140215 7.440221 14.700182 7.020506 44 H 3.260411 3.963809 4.084830 10.963391 4.120344 45 H 2.509948 4.179082 2.754963 9.207393 3.738196 46 H 5.625041 6.938749 3.005943 9.654495 6.645529 47 H 6.629962 7.919562 3.470368 10.540772 7.734830 48 H 6.094974 6.952543 4.187812 11.337943 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975876 2.527189 1.506703 2.481804 17 C 7.230688 4.806021 4.827237 3.916559 4.667307 18 C 6.670959 4.391137 4.280519 3.673819 4.351485 19 C 10.335325 8.959388 8.936852 8.923735 9.274896 20 C 7.370387 5.364960 5.292839 4.938518 5.488152 21 C 8.349560 6.398535 6.529771 6.144865 6.774797 22 C 9.219737 7.474814 7.595534 7.342150 7.890762 23 C 9.218224 7.666765 7.632419 7.541541 7.939997 24 C 8.339245 6.828847 6.607385 6.601064 6.881259 25 C 7.372525 5.635386 5.354629 5.241000 5.571258 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714724 3.580271 2.535294 3.621695 3.665543 28 C 4.381189 4.715812 3.805695 4.765107 4.657538 29 C 4.703031 5.072919 4.347160 5.118547 5.098351 30 C 4.386481 4.384755 3.844005 4.417000 4.641244 31 C 3.696646 3.103813 2.557418 3.121890 3.619736 32 H 3.128812 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338339 2.647762 1.931232 2.503916 3.102241 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154744 5.766992 5.886575 4.952447 5.664174 37 H 8.592949 6.547780 6.816100 6.306862 7.048660 38 H 10.053815 8.333392 8.555023 8.272103 8.869212 39 H 8.586231 7.286613 6.950376 7.077770 7.223748 40 H 6.827525 5.151468 4.641228 4.617596 4.798680 41 H 3.987642 3.823205 2.730369 3.865650 3.818622 42 H 5.533645 6.119655 5.429922 6.168927 6.062165 43 H 5.039565 5.061269 4.689257 5.087834 5.352309 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246136 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767874 10.308126 6.777408 27 C 4.880026 7.248860 6.573118 10.557987 7.394236 28 C 6.129724 8.535387 7.921593 11.895696 8.771849 29 C 6.575768 8.987858 8.559759 12.934503 9.560389 30 C 5.868091 8.212979 7.964358 12.740864 9.099207 31 C 4.528527 6.855000 6.612109 11.494057 7.768916 32 H 6.749539 7.925253 7.022341 8.811616 7.094434 33 H 5.745177 7.656563 7.228629 11.258649 8.076323 34 H 2.469006 4.220079 3.205842 7.110673 3.805753 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821477 2.743573 2.723889 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401870 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305175 9.805947 6.940202 42 H 7.639350 10.053366 9.635628 13.953596 10.630647 43 H 6.506938 8.764960 8.657317 13.625818 9.867031 44 H 3.398062 5.168802 5.020379 9.876390 6.133997 45 H 2.560502 3.945781 3.543685 8.122127 4.482034 46 H 2.769921 4.798396 4.201925 8.595213 5.103479 47 H 2.685973 4.466558 4.389348 9.435889 5.581490 48 H 3.436685 5.699907 5.408051 10.257120 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082733 9.042481 7.942117 6.732802 27 C 8.717603 9.627889 9.390103 8.176940 7.091260 28 C 10.097776 11.009909 10.750467 9.516764 8.453453 29 C 10.848436 11.859604 11.726857 10.548766 9.404948 30 C 10.320833 11.430483 11.459387 10.376038 9.145161 31 C 8.966043 10.097990 10.185427 9.152696 7.891691 32 H 7.855168 8.292077 8.021375 7.269258 6.775085 33 H 9.084518 10.038656 10.091996 9.194001 8.147660 34 H 5.126734 6.014301 5.856829 4.743233 3.560500 35 H 6.797682 8.066562 8.396303 7.543765 6.170798 36 H 2.929186 4.245964 5.260077 5.268892 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078486 8.709044 7.443244 6.458463 42 H 11.925491 12.926099 12.765307 11.566965 10.444329 43 H 11.040962 12.202756 12.315643 11.279285 10.015947 44 H 7.088951 8.242583 8.555223 7.784556 6.554334 45 H 5.413280 6.510769 6.810487 6.097338 4.912086 46 H 6.457255 7.444841 7.323636 6.168256 4.937945 47 H 6.777348 7.933150 8.086315 7.122070 5.809964 48 H 7.837640 8.941639 8.944146 7.835781 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484464 7.252513 7.258342 33 H 3.142398 3.628085 4.034501 4.052571 3.612983 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308602 8.324099 9.605186 10.027074 9.207995 37 H 8.336858 9.153576 10.518961 11.155271 10.503656 38 H 10.057954 10.648562 12.032165 12.851699 12.376181 39 H 8.168844 8.220416 9.508630 10.633629 10.601872 40 H 5.918527 6.160969 7.501504 8.502977 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319328 3.650754 4.733167 5.439836 5.223304 47 H 4.010575 4.727225 5.639677 5.964331 5.413316 48 H 2.673699 3.195872 3.932202 4.244268 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949118 4.921881 0.000000 35 H 2.822893 7.125381 4.809197 3.502664 0.000000 36 H 7.853024 8.730483 8.587311 5.259500 5.208005 37 H 9.127645 8.313578 9.264196 5.654064 6.806384 38 H 11.028604 9.041860 10.877330 7.036117 8.933877 39 H 9.453474 7.321713 9.464020 5.025912 8.083233 40 H 7.140012 6.421441 7.561694 2.777080 5.630787 41 H 3.363077 5.298588 4.172485 3.177007 4.518752 42 H 3.383904 8.037446 4.816943 6.932151 6.048099 43 H 2.131886 8.047876 4.133100 6.555889 4.557094 44 H 2.787652 5.156053 2.701679 3.637423 2.575941 45 H 4.093569 4.586327 3.795194 2.552127 3.022843 46 H 4.244910 7.387747 6.231200 2.675522 3.059592 47 H 4.434743 8.578287 6.847060 3.910612 2.518633 48 H 3.076738 7.890722 5.746371 3.774061 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829826 10.121385 7.384025 5.482498 42 H 11.088497 12.237663 13.923286 11.611182 9.522252 43 H 9.710565 11.139578 13.116403 11.558324 9.249056 44 H 6.064581 7.097576 9.047568 8.299444 6.114781 45 H 4.854276 5.511638 7.327042 6.669242 4.602850 46 H 5.806704 6.889495 8.470143 6.394103 4.056554 47 H 5.354188 6.961427 8.863243 7.540301 5.150459 48 H 6.693278 8.112034 9.929972 8.103318 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771510 0.000000 46 H 3.491728 6.394764 6.057132 4.763915 4.402878 47 H 4.895606 6.878813 5.992313 4.923309 4.823436 48 H 3.557418 5.140405 4.555965 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990985075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 4.44D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2037 60. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000563 -0.000000478 2 9 0.000000086 0.000000035 0.000000027 3 9 0.000000557 0.000000887 0.000000436 4 8 -0.000000039 0.000000230 0.000000132 5 7 -0.000000087 -0.000000061 0.000000363 6 7 -0.000000483 0.000000152 0.000000455 7 7 -0.000000482 0.000000360 0.000000765 8 7 0.000000129 -0.000000210 -0.000000365 9 7 -0.000000424 -0.000000380 -0.000000040 10 6 -0.000000357 0.000000259 0.000000732 11 6 -0.000000064 0.000000506 0.000000592 12 6 -0.000000237 0.000000026 0.000000260 13 6 0.000000333 0.000000021 -0.000000071 14 6 0.000000088 -0.000000172 -0.000000225 15 6 0.000000579 0.000000082 -0.000000388 16 6 -0.000000081 -0.000000112 -0.000000394 17 6 -0.000000448 -0.000000566 -0.000000315 18 6 -0.000000241 -0.000000323 -0.000000451 19 6 -0.000000384 -0.000000341 -0.000000128 20 6 -0.000000170 -0.000000456 -0.000000025 21 6 -0.000000361 -0.000000512 -0.000000252 22 6 -0.000000344 -0.000000605 -0.000000291 23 6 -0.000000341 -0.000000374 -0.000000069 24 6 -0.000000015 -0.000000270 0.000000049 25 6 -0.000000165 -0.000000219 -0.000000236 26 6 0.000000141 0.000000338 0.000000104 27 6 0.000000339 0.000000549 0.000000157 28 6 0.000000597 0.000000622 0.000000131 29 6 0.000000458 0.000000620 0.000000339 30 6 0.000000381 0.000000386 0.000000071 31 6 0.000000318 0.000000182 0.000000029 32 1 -0.000000461 0.000000318 0.000000862 33 1 -0.000000201 0.000000205 0.000000541 34 1 0.000000064 0.000000082 0.000000047 35 1 0.000000160 -0.000000137 -0.000000327 36 1 -0.000000255 -0.000000751 -0.000000588 37 1 -0.000000468 -0.000000703 -0.000000449 38 1 -0.000000545 -0.000000720 -0.000000319 39 1 -0.000000053 -0.000000052 -0.000000021 40 1 0.000000029 -0.000000029 -0.000000224 41 1 0.000000397 0.000000514 0.000000226 42 1 0.000000604 0.000000734 0.000000273 43 1 0.000000373 0.000000350 0.000000068 44 1 -0.000000196 -0.000000031 0.000000094 45 1 -0.000000238 -0.000000128 0.000000133 46 1 0.000000420 0.000000125 -0.000000349 47 1 0.000000417 -0.000000077 -0.000000559 48 1 0.000000524 0.000000209 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000049 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.73D-11 DEPred=-1.13D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.81349910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71781 0.28219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 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-0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.186790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928287 6.666317 2 9 0 -2.012122 10.806872 2.820632 3 9 0 2.347923 9.408345 -0.072980 4 8 0 1.087457 8.426221 4.446919 5 7 0 1.127609 11.186076 5.097254 6 7 0 2.117643 10.906753 5.974737 7 7 0 2.737441 12.579366 4.591090 8 7 0 -0.487015 7.382616 6.488844 9 7 0 3.761072 4.252784 12.000355 10 6 0 3.055618 11.765430 5.631102 11 6 0 1.519811 12.182360 4.282820 12 6 0 -0.105033 10.428598 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346580 8.331816 4.367059 15 6 0 -1.353537 7.107232 3.441434 16 6 0 -1.470724 7.876732 5.798018 17 6 0 -2.190358 7.236012 8.031304 18 6 0 -0.870747 7.018997 7.765152 19 6 0 2.981806 4.724011 11.286732 20 6 0 0.123779 6.437851 8.684454 21 6 0 -0.112259 6.381115 10.061845 22 6 0 0.818496 5.818550 10.917106 23 6 0 2.013410 5.306772 10.403153 24 6 0 2.264235 5.366843 9.030213 25 6 0 1.324738 5.928587 8.182375 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168249 9.311368 1.951942 28 6 0 1.265855 9.754696 0.644582 29 6 0 0.293961 10.539144 0.050134 30 6 0 -0.818773 10.888939 0.804416 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001401 11.812060 6.152059 33 1 0 0.892604 12.581565 3.498827 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208154 8.960413 4.132010 36 1 0 -2.740281 7.011981 8.932404 37 1 0 -1.024522 6.795741 10.475517 38 1 0 0.629830 5.780392 11.983602 39 1 0 3.192065 4.971378 8.633553 40 1 0 1.514453 5.970929 7.117131 41 1 0 1.950687 8.702577 2.383674 42 1 0 0.410664 10.865264 -0.976103 43 1 0 -1.614029 11.500581 0.395479 44 1 0 -0.926982 11.085916 4.822158 45 1 0 -0.255365 10.104995 6.135540 46 1 0 -0.463345 6.500798 3.615254 47 1 0 -2.237222 6.493057 3.627218 48 1 0 -1.365153 7.414047 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467671 3.896757 5.601857 2.835727 0.000000 6 N 5.938917 5.197434 6.234833 3.090073 1.352097 7 N 7.652162 5.369786 5.653374 4.471224 2.188382 8 N 2.551974 5.244736 7.429535 2.781643 4.360028 9 N 9.344393 12.670957 13.203871 9.034390 10.132052 10 C 7.221310 5.873633 6.212344 4.052932 2.082753 11 C 6.630937 4.062575 5.230098 3.784500 1.345253 12 C 4.112744 3.000596 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701182 3.808736 5.598842 2.951132 5.053197 16 C 1.736481 4.212322 7.169136 2.944774 4.265461 17 C 1.719293 6.319328 9.539100 5.000848 5.934691 18 C 2.540949 6.332378 8.803700 4.101892 5.336258 19 C 8.190421 11.559211 12.303976 8.004871 9.138160 20 C 3.986013 7.618059 9.511220 4.779017 6.035008 21 C 4.702220 8.696664 10.859617 6.095012 7.019408 22 C 6.074579 9.922129 11.662236 6.981090 7.923166 23 C 6.760694 10.195618 11.255405 6.787126 7.968904 24 C 6.291611 9.297313 9.960364 5.634820 7.115024 25 C 4.977280 7.980012 9.017012 4.499790 6.099018 26 C 5.267773 2.371652 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648569 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679129 29 C 7.827368 3.614604 2.347897 4.942246 5.156250 30 C 6.911643 2.344343 3.604156 4.792339 4.722833 31 C 5.598158 1.358265 4.058460 3.679462 3.693622 32 H 7.999962 6.947753 6.874805 4.781472 3.124604 33 H 6.828899 3.470867 4.994505 4.266582 2.134850 34 H 4.147482 4.777410 5.742316 0.975443 3.190602 35 H 2.841473 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230848 10.617406 6.063928 6.862362 37 H 4.426256 8.698379 11.378483 6.592642 7.268592 38 H 6.772887 10.779862 12.707283 8.000715 8.768751 39 H 7.115426 9.743029 9.808311 5.821789 7.442437 40 H 4.917061 7.367698 8.013001 3.652509 5.606007 41 H 6.571878 4.508087 2.586707 2.253556 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123936 43 H 7.343925 2.553640 4.504883 5.758808 5.451805 44 H 4.190509 2.293796 6.123856 3.357491 2.075345 45 H 3.522615 3.816732 6.768172 2.733660 2.039459 46 H 4.200988 4.644610 5.473584 2.608430 5.165199 47 H 3.440687 4.394343 6.573729 3.932241 5.958819 48 H 4.593710 3.480176 4.883791 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403499 0.000000 9 N 9.126019 11.192721 7.630127 0.000000 10 C 1.317273 1.358438 5.700441 9.874457 0.000000 11 C 2.201627 1.317294 5.650791 11.289897 2.085760 12 C 2.433804 3.601489 3.366871 10.030842 3.471661 13 C 3.305595 4.410696 2.974059 10.015587 4.294545 14 C 4.606058 5.896702 2.478266 10.049568 5.724234 15 C 5.736120 6.928352 3.180158 10.371221 6.777470 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021850 8.041747 2.302618 7.750648 7.334634 18 C 5.220220 7.349244 1.381460 6.858762 6.519136 19 C 8.196972 10.324627 6.490040 1.156965 9.031787 20 C 5.593670 7.829756 2.467054 5.385129 6.804538 21 C 6.492942 8.744613 3.729582 4.826003 7.658836 22 C 7.211421 9.455657 4.874440 3.504826 8.265103 23 C 7.140134 9.337822 5.087540 2.591577 8.097712 24 C 6.328351 8.482348 4.253383 3.507619 7.288495 25 C 5.503135 7.689338 2.874838 4.829183 6.601036 26 C 4.050944 4.386438 4.434769 11.359019 4.682193 27 C 4.430517 4.484113 5.200333 11.544809 4.808409 28 C 5.519360 5.071414 6.546352 12.862765 5.666717 29 C 6.209821 5.545573 7.213223 13.940838 6.346473 30 C 5.946014 5.462883 6.687083 13.797194 6.251082 31 C 4.933670 4.903657 5.360351 12.570271 5.468112 32 H 2.097515 2.150111 6.315004 9.560490 1.080776 33 H 3.230457 2.143937 6.154074 12.242250 3.145044 34 H 3.194351 4.962575 1.954999 8.166169 4.319755 35 H 5.088851 6.145444 3.317594 10.940945 6.150015 36 H 6.893218 8.935783 3.344482 7.700200 8.190623 37 H 6.857889 9.068030 4.065329 5.629713 8.050696 38 H 8.037389 10.262422 5.831537 3.484041 9.058664 39 H 6.591840 8.627263 4.893820 3.489341 7.429164 40 H 5.102084 7.179695 2.528533 5.643155 6.177355 41 H 4.216871 4.530028 4.953495 10.749823 4.598665 42 H 7.157492 6.272613 8.286140 14.944517 7.173648 43 H 6.738407 6.140213 7.440221 14.700184 7.020505 44 H 3.260411 3.963809 4.084832 10.963396 4.120343 45 H 2.509948 4.179082 2.754966 9.207399 3.738196 46 H 5.625042 6.938751 3.005941 9.654490 6.645531 47 H 6.629963 7.919563 3.470366 10.540767 7.734832 48 H 6.094973 6.952544 4.187810 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230687 4.806020 4.827236 3.916559 4.667307 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335336 8.959393 8.936854 8.923735 9.274893 20 C 7.370392 5.364963 5.292840 4.938518 5.488150 21 C 8.349564 6.398537 6.529772 6.144865 6.774796 22 C 9.219743 7.474817 7.595535 7.342150 7.890760 23 C 9.218233 7.666770 7.632421 7.541541 7.939994 24 C 8.339255 6.828852 6.607387 6.601064 6.881255 25 C 7.372534 5.635391 5.354631 5.241000 5.571255 26 C 3.312729 2.514789 1.525449 2.537097 3.000094 27 C 3.714725 3.580271 2.535294 3.621696 3.665543 28 C 4.381190 4.715812 3.805695 4.765107 4.657539 29 C 4.703031 5.072919 4.347160 5.118546 5.098351 30 C 4.386480 4.384755 3.844005 4.416999 4.641244 31 C 3.696645 3.103813 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338342 2.647763 1.931232 2.503916 3.102240 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154743 5.766990 5.886575 4.952447 5.664175 37 H 8.592950 6.547781 6.816100 6.306862 7.048660 38 H 10.053820 8.333395 8.555024 8.272103 8.869210 39 H 8.586243 7.286619 6.950379 7.077769 7.223744 40 H 6.827534 5.151473 4.641230 4.617596 4.798676 41 H 3.987644 3.823205 2.730369 3.865651 3.818623 42 H 5.533645 6.119655 5.429922 6.168927 6.062165 43 H 5.039564 5.061269 4.689257 5.087833 5.352309 44 H 2.734936 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054643 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308128 6.777409 27 C 4.880026 7.248861 6.573118 10.557989 7.394237 28 C 6.129724 8.535387 7.921593 11.895698 8.771850 29 C 6.575768 8.987858 8.559760 12.934504 9.560390 30 C 5.868090 8.212979 7.964358 12.740866 9.099208 31 C 4.528527 6.854999 6.612109 11.494059 7.768917 32 H 6.749541 7.925254 7.022346 8.811633 7.094442 33 H 5.745176 7.656562 7.228630 11.258658 8.076327 34 H 2.469006 4.220079 3.205842 7.110674 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821477 2.743573 2.723889 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401870 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305175 9.805948 6.940203 42 H 7.639349 10.053366 9.635628 13.953597 10.630648 43 H 6.506938 8.764960 8.657317 13.625820 9.867032 44 H 3.398061 5.168800 5.020379 9.876395 6.133999 45 H 2.560503 3.945780 3.543686 8.122133 4.482038 46 H 2.769921 4.798396 4.201923 8.595208 5.103476 47 H 2.685973 4.466559 4.389347 9.435885 5.581488 48 H 3.436685 5.699908 5.408051 10.257117 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042482 7.942119 6.732804 27 C 8.717603 9.627890 9.390104 8.176942 7.091261 28 C 10.097776 11.009910 10.750468 9.516765 8.453455 29 C 10.848436 11.859604 11.726859 10.548767 9.404949 30 C 10.320834 11.430485 11.459389 10.376040 9.145163 31 C 8.966044 10.097991 10.185429 9.152698 7.891692 32 H 7.855175 8.292087 8.021389 7.269274 6.775099 33 H 9.084521 10.038662 10.092004 9.194010 8.147667 34 H 5.126735 6.014301 5.856830 4.743235 3.560502 35 H 6.797683 8.066563 8.396304 7.543766 6.170798 36 H 2.929186 4.245964 5.260077 5.268892 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078487 8.709045 7.443246 6.458464 42 H 11.925491 12.926100 12.765308 11.566967 10.444330 43 H 11.040963 12.202757 12.315645 11.279286 10.015948 44 H 7.088952 8.242586 8.555228 7.784561 6.554338 45 H 5.413282 6.510772 6.810492 6.097344 4.912092 46 H 6.457253 7.444838 7.323632 6.168251 4.937941 47 H 6.777346 7.933148 8.086311 7.122066 5.809960 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484463 7.252511 7.258341 33 H 3.142399 3.628087 4.034503 4.052572 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308601 8.324099 9.605186 10.027074 9.207995 37 H 8.336858 9.153576 10.518961 11.155271 10.503656 38 H 10.057955 10.648563 12.032165 12.851700 12.376183 39 H 8.168846 8.220419 9.508632 10.633631 10.601874 40 H 5.918529 6.160971 7.501505 8.502978 8.335534 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319328 3.650755 4.733168 5.439837 5.223305 47 H 4.010575 4.727225 5.639677 5.964330 5.413315 48 H 2.673698 3.195872 3.932201 4.244267 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949122 4.921883 0.000000 35 H 2.822892 7.125381 4.809196 3.502664 0.000000 36 H 7.853024 8.730483 8.587309 5.259500 5.208006 37 H 9.127645 8.313582 9.264197 5.654063 6.806385 38 H 11.028605 9.041869 10.877335 7.036117 8.933878 39 H 9.453476 7.321733 9.464031 5.025915 8.083233 40 H 7.140014 6.421455 7.561702 2.777083 5.630787 41 H 3.363077 5.298588 4.172487 3.177007 4.518752 42 H 3.383904 8.037444 4.816944 6.932151 6.048098 43 H 2.131886 8.047875 4.133099 6.555889 4.557094 44 H 2.787652 5.156053 2.701678 3.637423 2.575940 45 H 4.093570 4.586327 3.795193 2.552127 3.022844 46 H 4.244910 7.387749 6.231202 2.675520 3.059592 47 H 4.434742 8.578288 6.847060 3.910611 2.518632 48 H 3.076738 7.890722 5.746371 3.774060 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829826 10.121386 7.384027 5.482501 42 H 11.088496 12.237663 13.923287 11.611184 9.522253 43 H 9.710564 11.139578 13.116404 11.558326 9.249057 44 H 6.064579 7.097576 9.047571 8.299450 6.114786 45 H 4.854275 5.511639 7.327045 6.669248 4.602856 46 H 5.806705 6.889493 8.470140 6.394097 4.056548 47 H 5.354190 6.961427 8.863241 7.540296 5.150453 48 H 6.693279 8.112034 9.929970 8.103313 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572739 7.183111 6.061512 1.771511 0.000000 46 H 3.491729 6.394765 6.057132 4.763914 4.402878 47 H 4.895607 6.878813 5.992312 4.923309 4.823436 48 H 3.557418 5.140405 4.555964 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989128773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.89D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2410 2233. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 0.000000092 -0.000000601 -0.000000509 2 9 0.000000093 0.000000051 0.000000013 3 9 0.000000585 0.000000864 0.000000409 4 8 0.000000013 0.000000213 0.000000104 5 7 -0.000000185 0.000000065 0.000000321 6 7 -0.000000399 0.000000130 0.000000615 7 7 -0.000000532 0.000000335 0.000000790 8 7 0.000000154 -0.000000162 -0.000000340 9 7 -0.000000419 -0.000000327 -0.000000049 10 6 -0.000000331 0.000000239 0.000000633 11 6 -0.000000006 0.000000479 0.000000548 12 6 -0.000000271 -0.000000018 0.000000231 13 6 0.000000258 0.000000050 -0.000000051 14 6 0.000000126 -0.000000114 -0.000000194 15 6 0.000000533 0.000000071 -0.000000378 16 6 -0.000000112 -0.000000149 -0.000000372 17 6 -0.000000369 -0.000000573 -0.000000438 18 6 -0.000000266 -0.000000369 -0.000000322 19 6 -0.000000313 -0.000000434 -0.000000050 20 6 -0.000000178 -0.000000438 -0.000000088 21 6 -0.000000370 -0.000000569 -0.000000252 22 6 -0.000000392 -0.000000592 -0.000000290 23 6 -0.000000383 -0.000000326 -0.000000113 24 6 -0.000000032 -0.000000225 -0.000000011 25 6 -0.000000124 -0.000000206 -0.000000227 26 6 0.000000156 0.000000331 0.000000107 27 6 0.000000355 0.000000515 0.000000163 28 6 0.000000557 0.000000636 0.000000164 29 6 0.000000474 0.000000623 0.000000316 30 6 0.000000382 0.000000400 0.000000095 31 6 0.000000296 0.000000201 0.000000018 32 1 -0.000000463 0.000000305 0.000000864 33 1 -0.000000192 0.000000214 0.000000554 34 1 0.000000063 0.000000083 0.000000041 35 1 0.000000161 -0.000000131 -0.000000320 36 1 -0.000000256 -0.000000752 -0.000000582 37 1 -0.000000488 -0.000000720 -0.000000437 38 1 -0.000000550 -0.000000729 -0.000000307 39 1 -0.000000035 -0.000000031 -0.000000021 40 1 0.000000041 -0.000000026 -0.000000209 41 1 0.000000393 0.000000504 0.000000226 42 1 0.000000604 0.000000739 0.000000275 43 1 0.000000373 0.000000361 0.000000077 44 1 -0.000000192 -0.000000031 0.000000103 45 1 -0.000000235 -0.000000137 0.000000135 46 1 0.000000433 0.000000124 -0.000000347 47 1 0.000000430 -0.000000076 -0.000000562 48 1 0.000000523 0.000000203 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.23D-11 DEPred=-2.19D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.96178257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 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0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00001 -0.00001 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 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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 0.000025 0.000004 NO Predicted change in Energy=-8.251471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928257 6.666306 2 9 0 -2.012117 10.806887 2.820641 3 9 0 2.347911 9.408339 -0.072985 4 8 0 1.087449 8.426209 4.446912 5 7 0 1.127621 11.186059 5.097259 6 7 0 2.117653 10.906726 5.974741 7 7 0 2.737466 12.579332 4.591091 8 7 0 -0.487020 7.382618 6.488843 9 7 0 3.761090 4.252838 12.000365 10 6 0 3.055636 11.765393 5.631103 11 6 0 1.519832 12.182339 4.282824 12 6 0 -0.105027 10.428590 5.106133 13 6 0 -0.056476 9.192650 4.168623 14 6 0 -1.346588 8.331818 4.367058 15 6 0 -1.353555 7.107239 3.441426 16 6 0 -1.470731 7.876727 5.798014 17 6 0 -2.190369 7.235986 8.031293 18 6 0 -0.870753 7.018988 7.765147 19 6 0 2.981819 4.724053 11.286739 20 6 0 0.123776 6.437852 8.684452 21 6 0 -0.112275 6.381094 10.061840 22 6 0 0.818485 5.818542 10.917104 23 6 0 2.013417 5.306799 10.403157 24 6 0 2.264254 5.366892 9.030220 25 6 0 1.324753 5.928623 8.182379 26 6 0 0.058013 9.654069 2.719148 27 6 0 1.168240 9.311363 1.951939 28 6 0 1.265848 9.754696 0.644580 29 6 0 0.293959 10.539154 0.050138 30 6 0 -0.818771 10.888954 0.804424 31 6 0 -0.913278 10.444075 2.109445 32 1 0 4.001421 11.812013 6.152059 33 1 0 0.892628 12.581550 3.498832 34 1 0 0.947404 8.008148 5.317027 35 1 0 -2.208159 8.960422 4.132015 36 1 0 -2.740294 7.011945 8.932389 37 1 0 -1.024552 6.795692 10.475508 38 1 0 0.629809 5.780367 11.983598 39 1 0 3.192099 4.971455 8.633566 40 1 0 1.514478 5.970982 7.117138 41 1 0 1.950675 8.702564 2.383667 42 1 0 0.410662 10.865278 -0.976098 43 1 0 -1.614023 11.500604 0.395491 44 1 0 -0.926972 11.085915 4.822166 45 1 0 -0.255360 10.104984 6.135543 46 1 0 -0.463365 6.500801 3.615239 47 1 0 -2.237242 6.493067 3.627211 48 1 0 -1.365175 7.414059 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899000 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794039 0.000000 5 N 5.467692 3.896757 5.601859 2.835725 0.000000 6 N 5.938937 5.197434 6.234835 3.090072 1.352097 7 N 7.652184 5.369785 5.653367 4.471216 2.188382 8 N 2.551974 5.244735 7.429533 2.781640 4.360016 9 N 9.344394 12.670944 13.203865 9.034381 10.132008 10 C 7.221331 5.873632 6.212342 4.052927 2.082753 11 C 6.630960 4.062575 5.230092 3.784493 1.345253 12 C 4.112765 3.000596 5.820746 2.422003 1.446810 13 C 4.043148 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993376 5.875560 2.437176 3.847284 15 C 3.701168 3.808737 5.598839 2.951133 5.053196 16 C 1.736481 4.212326 7.169135 2.944775 4.265463 17 C 1.719293 6.319335 9.539100 5.000851 5.934702 18 C 2.540949 6.332379 8.803699 4.101892 5.336254 19 C 8.190422 11.559199 12.303971 8.004864 9.138121 20 C 3.986014 7.618057 9.511218 4.779015 6.034992 21 C 4.702220 8.696666 10.859622 6.095018 7.019408 22 C 6.074579 9.922127 11.662240 6.981093 7.923156 23 C 6.760695 10.195609 11.255402 6.787120 7.968870 24 C 6.291613 9.297299 9.960353 5.634803 7.114972 25 C 4.977282 7.980000 9.017001 4.499774 6.098972 26 C 5.267779 2.371652 3.619395 2.356384 3.024313 27 C 6.426005 3.620209 2.345494 2.648568 3.661854 28 C 7.587519 4.072764 1.343772 4.031678 4.679130 29 C 7.827373 3.614604 2.347897 4.942245 5.156250 30 C 6.911651 2.344343 3.604156 4.792338 4.722832 31 C 5.598167 1.358265 4.058460 3.679462 3.693622 32 H 7.999982 6.947752 6.874803 4.781467 3.124604 33 H 6.828922 3.470867 4.994496 4.266576 2.134850 34 H 4.147487 4.777411 5.742316 0.975443 3.190595 35 H 2.841475 2.273228 6.216143 3.353443 4.124632 36 H 2.455447 7.230857 10.617405 6.063932 6.862377 37 H 4.426255 8.698388 11.378495 6.592656 7.268613 38 H 6.772886 10.779863 12.707291 8.000722 8.768751 39 H 7.115429 9.743009 9.808293 5.821765 7.442368 40 H 4.917064 7.367682 8.012983 3.652478 5.605943 41 H 6.571878 4.508087 2.586707 2.253555 3.769450 42 H 8.859235 4.504276 2.586739 5.984658 6.123936 43 H 7.343935 2.553640 4.504883 5.758808 5.451804 44 H 4.190533 2.293796 6.123857 3.357491 2.075345 45 H 3.522639 3.816732 6.768172 2.733660 2.039459 46 H 4.200976 4.644610 5.473578 2.608429 5.165198 47 H 3.440665 4.394347 6.573727 3.932241 5.958819 48 H 4.593698 3.480176 4.883791 3.354583 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412251 6.403484 0.000000 9 N 9.125966 11.192660 7.630128 0.000000 10 C 1.317273 1.358438 5.700425 9.874394 0.000000 11 C 2.201627 1.317294 5.650778 11.289847 2.085760 12 C 2.433804 3.601489 3.366860 10.030813 3.471661 13 C 3.305595 4.410692 2.974055 10.015575 4.294543 14 C 4.606057 5.896699 2.478267 10.049569 5.724231 15 C 5.736120 6.928346 3.180167 10.371241 6.777466 16 C 4.699854 6.424958 1.299644 8.886714 5.969723 17 C 6.021860 8.041759 2.302618 7.750650 7.334645 18 C 5.220214 7.349238 1.381460 6.858763 6.519129 19 C 8.196923 10.324573 6.490041 1.156965 9.031730 20 C 5.593649 7.829735 2.467054 5.385130 6.804516 21 C 6.492942 8.744613 3.729583 4.826003 7.658835 22 C 7.211408 9.455644 4.874441 3.504826 8.265088 23 C 7.140092 9.337777 5.087541 2.591577 8.097664 24 C 6.328286 8.482280 4.253383 3.507619 7.288422 25 C 5.503077 7.689280 2.874837 4.829184 6.600973 26 C 4.050945 4.386434 4.434766 11.359008 4.682191 27 C 4.430520 4.484107 5.200331 11.544801 4.808406 28 C 5.519362 5.071408 6.546350 12.862757 5.666714 29 C 6.209823 5.545567 7.213222 13.940829 6.346471 30 C 5.946014 5.462879 6.687082 13.797183 6.251080 31 C 4.933671 4.903654 5.360349 12.570260 5.468111 32 H 2.097514 2.150111 6.314988 9.560417 1.080776 33 H 3.230457 2.143936 6.154063 12.242205 3.145043 34 H 3.194343 4.962562 1.954997 8.166161 4.319743 35 H 5.088850 6.145443 3.317593 10.940942 6.150014 36 H 6.893232 8.935799 3.344482 7.700204 8.190639 37 H 6.857912 9.068055 4.065332 5.629713 8.050722 38 H 8.037387 10.262421 5.831539 3.484042 9.058663 39 H 6.591754 8.627171 4.893819 3.489341 7.429064 40 H 5.102005 7.179616 2.528530 5.643155 6.177270 41 H 4.216874 4.530021 4.953492 10.749816 4.598663 42 H 7.157493 6.272607 8.286139 14.944508 7.173646 43 H 6.738407 6.140209 7.440220 14.700172 7.020503 44 H 3.260411 3.963811 4.084823 10.963367 4.120345 45 H 2.509948 4.179083 2.754953 9.207367 3.738196 46 H 5.625041 6.938742 3.005954 9.654517 6.645525 47 H 6.629962 7.919558 3.470376 10.540793 7.734828 48 H 6.094975 6.952539 4.187818 11.337960 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801038 2.546401 1.563585 0.000000 15 C 5.892448 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975878 2.527190 1.506703 2.481804 17 C 7.230700 4.806031 4.827241 3.916559 4.667302 18 C 6.670956 4.391136 4.280519 3.673820 4.351488 19 C 10.335292 8.959367 8.936844 8.923736 9.274911 20 C 7.370375 5.364951 5.292836 4.938519 5.488161 21 C 8.349565 6.398539 6.529775 6.144867 6.774802 22 C 9.219732 7.474810 7.595535 7.342152 7.890770 23 C 9.218196 7.666747 7.632412 7.541543 7.940011 24 C 8.339199 6.828817 6.607370 6.601065 6.881277 25 C 7.372485 5.635358 5.354615 5.241000 5.571275 26 C 3.312725 2.514789 1.525449 2.537097 3.000093 27 C 3.714720 3.580272 2.535294 3.621695 3.665541 28 C 4.381184 4.715812 3.805695 4.765107 4.657537 29 C 4.703026 5.072919 4.347160 5.118547 5.098351 30 C 4.386477 4.384754 3.844005 4.417001 4.641244 31 C 3.696642 3.103813 2.557418 3.121891 3.619737 32 H 3.128812 4.457660 5.221265 6.625646 7.626152 33 H 1.080462 2.866003 3.582466 4.881406 5.917493 34 H 4.338331 2.647759 1.931231 2.503918 3.102246 35 H 4.929646 2.743645 2.164488 1.092105 2.154426 36 H 8.154759 5.767003 5.886579 4.952447 5.664168 37 H 8.592973 6.547798 6.816112 6.306866 7.048660 38 H 10.053820 8.333395 8.555027 8.272105 8.869217 39 H 8.586167 7.286572 6.950356 7.077769 7.223770 40 H 6.827467 5.151427 4.641204 4.617595 4.798702 41 H 3.987638 3.823206 2.730368 3.865649 3.818620 42 H 5.533640 6.119655 5.429922 6.168927 6.062165 43 H 5.039561 5.061268 4.689257 5.087836 5.352310 44 H 2.734938 1.090096 2.183881 2.822809 4.232999 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054636 4.216479 2.778101 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172935 1.092074 48 H 5.884425 4.246136 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607516 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718319 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403437 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540446 4.933056 3.762726 2.453573 2.418297 25 C 4.158730 3.753413 2.486609 3.719397 1.397762 26 C 3.869809 6.254697 5.767874 10.308119 6.777406 27 C 4.880026 7.248862 6.573117 10.557982 7.394235 28 C 6.129724 8.535388 7.921593 11.895691 8.771848 29 C 6.575769 8.987861 8.559760 12.934497 9.560388 30 C 5.868092 8.212983 7.964359 12.740857 9.099206 31 C 4.528529 6.855004 6.612110 11.494049 7.768914 32 H 6.749539 7.925264 7.022338 8.811567 7.094417 33 H 5.745178 7.656575 7.228628 11.258618 8.076312 34 H 2.469007 4.220082 3.205842 7.110667 3.805751 35 H 2.119846 4.263609 4.330989 9.801672 5.703154 36 H 3.490550 1.079160 2.204015 6.596968 2.931544 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670836 3.401870 39 H 6.182471 5.870417 4.631772 2.672967 3.401105 40 H 3.779342 4.020175 2.684690 4.592766 2.146741 41 H 4.903652 7.155053 6.305174 9.805943 6.940200 42 H 7.639351 10.053369 9.635629 13.953590 10.630646 43 H 6.506941 8.764965 8.657319 13.625810 9.867030 44 H 3.398065 5.168813 5.020378 9.876368 6.133988 45 H 2.560505 3.945793 3.543683 8.122104 4.482024 46 H 2.769921 4.798392 4.201930 8.595233 5.103491 47 H 2.685971 4.466549 4.389351 9.435909 5.581500 48 H 3.436685 5.699903 5.408055 10.257136 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040926 9.082734 9.042475 7.942105 6.732791 27 C 8.717608 9.627892 9.390098 8.176929 7.091249 28 C 10.097781 11.009912 10.750463 9.516753 8.453444 29 C 10.848441 11.859606 11.726853 10.548755 9.404939 30 C 10.320837 11.430485 11.459381 10.376027 9.145152 31 C 8.966047 10.097991 10.185421 9.152684 7.891680 32 H 7.855174 8.292070 8.021335 7.269192 6.775030 33 H 9.084523 10.038652 10.091971 9.193961 8.147624 34 H 5.126740 6.014304 5.856824 4.743219 3.560485 35 H 6.797682 8.066561 8.396302 7.543763 6.170796 36 H 2.929184 4.245964 5.260080 5.268897 4.273255 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078490 8.709040 7.443233 6.458451 42 H 11.925495 12.926102 12.765303 11.566956 10.444320 43 H 11.040966 12.202756 12.315637 11.279274 10.015937 44 H 7.088953 8.242579 8.555205 7.784528 6.554308 45 H 5.413283 6.510764 6.810466 6.097305 4.912054 46 H 6.457263 7.444853 7.323654 6.168280 4.937967 47 H 6.777350 7.933157 8.086332 7.122096 5.809988 48 H 7.837645 8.941647 8.944160 7.835798 6.553217 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484461 7.252509 7.258339 33 H 3.142393 3.628080 4.034495 4.052564 3.612977 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041301 4.089315 36 H 7.308605 8.324101 9.605187 10.027077 9.208000 37 H 8.336869 9.153588 10.518972 11.155282 10.503666 38 H 10.057960 10.648569 12.032171 12.851705 12.376186 39 H 8.168825 8.220398 9.508613 10.633613 10.601855 40 H 5.918508 6.160950 7.501487 8.502961 8.335517 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024022 45 H 3.460244 4.489880 5.708542 6.125554 5.417830 46 H 3.319325 3.650749 4.733162 5.439833 5.223302 47 H 4.010575 4.727223 5.639676 5.964332 5.413318 48 H 2.673699 3.195872 3.932201 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124179 4.158893 0.000000 34 H 4.436717 4.949110 4.921874 0.000000 35 H 2.822895 7.125380 4.809197 3.502665 0.000000 36 H 7.853030 8.730499 8.587326 5.259503 5.208006 37 H 9.127656 8.313609 9.264218 5.654077 6.806386 38 H 11.028608 9.041868 10.877335 7.036124 8.933877 39 H 9.453456 7.321619 9.463964 5.025892 8.083230 40 H 7.139996 6.421363 7.561643 2.777051 5.630785 41 H 3.363077 5.298586 4.172480 3.177007 4.518752 42 H 3.383904 8.037442 4.816937 6.932151 6.048101 43 H 2.131886 8.047873 4.133094 6.555889 4.557097 44 H 2.787652 5.156054 2.701681 3.637420 2.575941 45 H 4.093570 4.586328 3.795195 2.552123 3.022842 46 H 4.244909 7.387743 6.231194 2.675527 3.059591 47 H 4.434745 8.578284 6.847058 3.910616 2.518634 48 H 3.076738 7.890720 5.746367 3.774067 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317704 0.000000 38 H 4.710016 2.458074 0.000000 39 H 6.280619 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949890 2.472452 0.000000 41 H 8.230987 8.829838 10.121393 7.384006 5.482477 42 H 11.088499 12.237674 13.923292 11.611166 9.522237 43 H 9.710570 11.139588 13.116406 11.558308 9.249042 44 H 6.064594 7.097592 9.047570 8.299406 6.114745 45 H 4.854290 5.511657 7.327044 6.669198 4.602806 46 H 5.806699 6.889498 8.470152 6.394131 4.056583 47 H 5.354177 6.961420 8.863245 7.540334 5.150491 48 H 6.693272 8.112035 9.929978 8.103339 5.716688 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491722 6.394761 6.057131 4.763914 4.402878 47 H 4.895603 6.878814 5.992316 4.923310 4.823436 48 H 3.557417 5.140405 4.555965 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724190 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4995729837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.89D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000000423 -0.000000567 2 9 0.000000134 -0.000000005 0.000000021 3 9 0.000000525 0.000000900 0.000000448 4 8 -0.000000078 0.000000234 0.000000116 5 7 -0.000000011 -0.000000278 0.000000489 6 7 -0.000000555 0.000000279 0.000000184 7 7 -0.000000304 0.000000441 0.000000732 8 7 0.000000146 -0.000000379 0.000000153 9 7 -0.000000351 -0.000000465 0.000000041 10 6 -0.000000417 0.000000173 0.000000907 11 6 -0.000000171 0.000000493 0.000000666 12 6 -0.000000229 0.000000111 0.000000317 13 6 0.000000474 0.000000109 -0.000000083 14 6 0.000000052 -0.000000270 -0.000000305 15 6 0.000000634 0.000000055 -0.000000436 16 6 -0.000000183 -0.000000089 -0.000000337 17 6 -0.000000080 -0.000000649 -0.000000397 18 6 -0.000000048 -0.000000315 -0.000000569 19 6 -0.000000435 -0.000000250 -0.000000186 20 6 -0.000000144 -0.000000424 -0.000000308 21 6 -0.000000393 -0.000000442 -0.000000459 22 6 -0.000000287 -0.000000658 -0.000000175 23 6 -0.000000328 -0.000000386 -0.000000223 24 6 -0.000000117 -0.000000195 -0.000000070 25 6 -0.000000272 -0.000000212 -0.000000068 26 6 0.000000168 0.000000330 0.000000083 27 6 0.000000279 0.000000576 0.000000218 28 6 0.000000752 0.000000527 0.000000141 29 6 0.000000439 0.000000646 0.000000289 30 6 0.000000305 0.000000429 0.000000052 31 6 0.000000271 0.000000136 0.000000191 32 1 -0.000000450 0.000000339 0.000000858 33 1 -0.000000255 0.000000220 0.000000469 34 1 0.000000039 0.000000086 0.000000078 35 1 0.000000138 -0.000000125 -0.000000348 36 1 -0.000000305 -0.000000787 -0.000000533 37 1 -0.000000528 -0.000000682 -0.000000409 38 1 -0.000000557 -0.000000724 -0.000000281 39 1 -0.000000103 -0.000000046 0.000000011 40 1 0.000000015 -0.000000045 -0.000000113 41 1 0.000000381 0.000000535 0.000000205 42 1 0.000000608 0.000000745 0.000000228 43 1 0.000000357 0.000000360 0.000000048 44 1 -0.000000182 -0.000000049 0.000000073 45 1 -0.000000237 -0.000000110 0.000000065 46 1 0.000000385 0.000000140 -0.000000352 47 1 0.000000399 -0.000000076 -0.000000555 48 1 0.000000522 0.000000220 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000907 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000074 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.77D-11 DEPred=-8.25D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.30014538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.138716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928278 6.666310 2 9 0 -2.012126 10.806863 2.820634 3 9 0 2.347925 9.408363 -0.072981 4 8 0 1.087461 8.426225 4.446918 5 7 0 1.127603 11.186077 5.097258 6 7 0 2.117630 10.906759 5.974750 7 7 0 2.737430 12.579378 4.591110 8 7 0 -0.487010 7.382611 6.488840 9 7 0 3.761066 4.252780 12.000358 10 6 0 3.055603 11.765443 5.631123 11 6 0 1.519806 12.182365 4.282829 12 6 0 -0.105038 10.428596 5.106128 13 6 0 -0.056470 9.192654 4.168622 14 6 0 -1.346575 8.331808 4.367054 15 6 0 -1.353523 7.107225 3.441427 16 6 0 -1.470720 7.876725 5.798012 17 6 0 -2.190354 7.236005 8.031299 18 6 0 -0.870742 7.018994 7.765148 19 6 0 2.981803 4.724008 11.286733 20 6 0 0.123782 6.437848 8.684451 21 6 0 -0.112231 6.381173 10.061848 22 6 0 0.818522 5.818607 10.917111 23 6 0 2.013408 5.306769 10.403152 24 6 0 2.264208 5.366780 9.030205 25 6 0 1.324714 5.928526 8.182366 26 6 0 0.058018 9.654070 2.719146 27 6 0 1.168251 9.311377 1.951940 28 6 0 1.265856 9.754708 0.644581 29 6 0 0.293958 10.539152 0.050135 30 6 0 -0.818778 10.888940 0.804418 31 6 0 -0.913281 10.444062 2.109439 32 1 0 4.001381 11.812078 6.152090 33 1 0 0.892603 12.581565 3.498830 34 1 0 0.947414 8.008159 5.317032 35 1 0 -2.208151 8.960402 4.132002 36 1 0 -2.740276 7.011969 8.932398 37 1 0 -1.024471 6.795848 10.475522 38 1 0 0.629877 5.780495 11.983613 39 1 0 3.192017 4.971269 8.633542 40 1 0 1.514407 5.970823 7.117116 41 1 0 1.950693 8.702587 2.383671 42 1 0 0.410660 10.865275 -0.976102 43 1 0 -1.614036 11.500579 0.395481 44 1 0 -0.926987 11.085913 4.822154 45 1 0 -0.255372 10.104993 6.135538 46 1 0 -0.463332 6.500793 3.615251 47 1 0 -2.237208 6.493049 3.627205 48 1 0 -1.365134 7.414044 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898978 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233164 4.794044 0.000000 5 N 5.467666 3.896757 5.601859 2.835725 0.000000 6 N 5.938908 5.197433 6.234844 3.090076 1.352096 7 N 7.652157 5.369793 5.653387 4.471226 2.188382 8 N 2.551974 5.244733 7.429537 2.781642 4.360026 9 N 9.344389 12.670955 13.203883 9.034394 10.132055 10 C 7.221302 5.873636 6.212362 4.052937 2.082753 11 C 6.630934 4.062581 5.230101 3.784500 1.345254 12 C 4.112740 3.000592 5.820745 2.422003 1.446810 13 C 4.043138 2.871817 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875560 2.437175 3.847285 15 C 3.701185 3.808735 5.598841 2.951131 5.053196 16 C 1.736481 4.212317 7.169137 2.944774 4.265460 17 C 1.719293 6.319321 9.539102 5.000848 5.934686 18 C 2.540948 6.332371 8.803702 4.101891 5.336254 19 C 8.190417 11.559208 12.303987 8.004874 9.138162 20 C 3.986012 7.618054 9.511225 4.779017 6.035005 21 C 4.702220 8.696639 10.859604 6.094993 7.019362 22 C 6.074579 9.922107 11.662227 6.981074 7.923128 23 C 6.760690 10.195614 11.255414 6.787128 7.968904 24 C 6.291606 9.297328 9.960391 5.634843 7.115066 25 C 4.977275 7.980028 9.017038 4.499817 6.099064 26 C 5.267771 2.371651 3.619395 2.356386 3.024313 27 C 6.426002 3.620209 2.345494 2.648572 3.661854 28 C 7.587515 4.072764 1.343772 4.031682 4.679130 29 C 7.827364 3.614604 2.347897 4.942248 5.156251 30 C 6.911638 2.344343 3.604157 4.792340 4.722834 31 C 5.598153 1.358265 4.058460 3.679462 3.693623 32 H 7.999952 6.947756 6.874828 4.781478 3.124603 33 H 6.828898 3.470874 4.994498 4.266579 2.134850 34 H 4.147480 4.777408 5.742320 0.975443 3.190600 35 H 2.841473 2.273221 6.216139 3.353442 4.124634 36 H 2.455450 7.230842 10.617408 6.063928 6.862358 37 H 4.426256 8.698334 11.378453 6.592605 7.268511 38 H 6.772888 10.779830 12.707264 8.000690 8.768691 39 H 7.115421 9.743057 9.808355 5.821829 7.442510 40 H 4.917053 7.367732 8.013047 3.652565 5.606096 41 H 6.571879 4.508087 2.586707 2.253560 3.769450 42 H 8.859226 4.504276 2.586739 5.984661 6.123938 43 H 7.343920 2.553641 4.504882 5.758809 5.451807 44 H 4.190508 2.293791 6.123852 3.357491 2.075345 45 H 3.522610 3.816726 6.768173 2.733661 2.039458 46 H 4.200990 4.644612 5.473590 2.608432 5.165201 47 H 3.440694 4.394339 6.573726 3.932242 5.958819 48 H 4.593714 3.480176 4.883785 3.354575 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412263 6.403497 0.000000 9 N 9.126022 11.192722 7.630126 0.000000 10 C 1.317273 1.358438 5.700438 9.874459 0.000000 11 C 2.201627 1.317294 5.650791 11.289900 2.085760 12 C 2.433803 3.601490 3.366871 10.030846 3.471661 13 C 3.305597 4.410700 2.974060 10.015590 4.294549 14 C 4.606058 5.896706 2.478266 10.049568 5.724236 15 C 5.736121 6.928356 3.180158 10.371219 6.777473 16 C 4.699851 6.424958 1.299645 8.886713 5.969721 17 C 6.021840 8.041740 2.302619 7.750643 7.334624 18 C 5.220212 7.349238 1.381459 6.858761 6.519127 19 C 8.196974 10.324627 6.490039 1.156965 9.031787 20 C 5.593664 7.829750 2.467053 5.385128 6.804531 21 C 6.492887 8.744558 3.729575 4.826003 7.658776 22 C 7.211374 9.455608 4.874434 3.504826 8.265050 23 C 7.140134 9.337821 5.087539 2.591577 8.097710 24 C 6.328401 8.482398 4.253388 3.507619 7.288549 25 C 5.503189 7.689390 2.874845 4.829183 6.601092 26 C 4.050949 4.386447 4.434769 11.359023 4.682202 27 C 4.430526 4.484124 5.200335 11.544817 4.808422 28 C 5.519370 5.071427 6.546353 12.862774 5.666732 29 C 6.209829 5.545586 7.213223 13.940845 6.346487 30 C 5.946019 5.462895 6.687082 13.797198 6.251093 31 C 4.933674 4.903667 5.360349 12.570274 5.468120 32 H 2.097514 2.150111 6.315000 9.560491 1.080776 33 H 3.230456 2.143937 6.154073 12.242252 3.145044 34 H 3.194352 4.962576 1.954998 8.166172 4.319756 35 H 5.088851 6.145449 3.317595 10.940945 6.150018 36 H 6.893208 8.935776 3.344482 7.700192 8.190612 37 H 6.857794 9.067934 4.065315 5.629715 8.050594 38 H 8.037315 10.262343 5.831530 3.484040 9.058580 39 H 6.591929 8.627353 4.893828 3.489340 7.429261 40 H 5.102190 7.179797 2.528546 5.643156 6.177465 41 H 4.216882 4.530038 4.953498 10.749833 4.598680 42 H 7.157500 6.272627 8.286140 14.944525 7.173663 43 H 6.738412 6.140225 7.440220 14.700187 7.020515 44 H 3.260410 3.963808 4.084834 10.963402 4.120342 45 H 2.509945 4.179080 2.754967 9.207404 3.738193 46 H 5.625045 6.938758 3.005940 9.654487 6.645538 47 H 6.629964 7.919567 3.470370 10.540769 7.734835 48 H 6.094971 6.952546 4.187809 11.337936 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381725 1.552041 0.000000 14 C 4.801044 2.546402 1.563586 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481805 17 C 7.230684 4.806017 4.827236 3.916559 4.667311 18 C 6.670957 4.391136 4.280518 3.673818 4.351485 19 C 10.335338 8.959397 8.936856 8.923735 9.274891 20 C 7.370389 5.364963 5.292840 4.938518 5.488151 21 C 8.349517 6.398504 6.529751 6.144857 6.774801 22 C 9.219703 7.474790 7.595519 7.342144 7.890765 23 C 9.218233 7.666772 7.632422 7.541541 7.939993 24 C 8.339299 6.828886 6.607408 6.601070 6.881247 25 C 7.372581 5.635429 5.354656 5.241007 5.571246 26 C 3.312734 2.514788 1.525448 2.537096 3.000093 27 C 3.714729 3.580271 2.535294 3.621696 3.665542 28 C 4.381194 4.715811 3.805695 4.765107 4.657538 29 C 4.703037 5.072917 4.347159 5.118545 5.098351 30 C 4.386487 4.384752 3.844004 4.416998 4.641243 31 C 3.696652 3.103810 2.557417 3.121888 3.619736 32 H 3.128811 4.457660 5.221272 6.625651 7.626160 33 H 1.080463 2.866003 3.582469 4.881410 5.917497 34 H 4.338341 2.647763 1.931232 2.503915 3.102239 35 H 4.929651 2.743647 2.164489 1.092104 2.154425 36 H 8.154740 5.766989 5.886574 4.952448 5.664178 37 H 8.592866 6.547718 6.816061 6.306846 7.048668 38 H 10.053755 8.333351 8.554998 8.272094 8.869218 39 H 8.586321 7.286675 6.950415 7.077779 7.223732 40 H 6.827625 5.151544 4.641278 4.617609 4.798658 41 H 3.987646 3.823206 2.730369 3.865651 3.818621 42 H 5.533650 6.119653 5.429922 6.168925 6.062165 43 H 5.039571 5.061266 4.689256 5.087832 5.352309 44 H 2.734936 1.090096 2.183881 2.822811 4.233000 45 H 3.301404 1.089498 2.177312 2.731747 4.177413 46 H 6.054648 4.216482 2.778105 2.167474 1.091061 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246132 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028608 2.501398 3.717470 1.398619 22 C 5.973412 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158734 3.753402 2.486608 3.719396 1.397761 26 C 3.869808 6.254693 5.767873 10.308132 6.777409 27 C 4.880027 7.248862 6.573119 10.557996 7.394240 28 C 6.129724 8.535388 7.921594 11.895706 8.771853 29 C 6.575766 8.987856 8.559758 12.934510 9.560391 30 C 5.868088 8.212975 7.964355 12.740869 9.099207 31 C 4.528524 6.854995 6.612106 11.494060 7.768915 32 H 6.749537 7.925241 7.022335 8.811631 7.094432 33 H 5.745177 7.656560 7.228627 11.258659 8.076324 34 H 2.469006 4.220078 3.205840 7.110677 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204014 6.596957 2.931539 37 H 4.821465 2.743583 2.723886 4.582665 2.157448 38 H 6.860637 5.068827 4.645556 2.670835 3.401869 39 H 6.182477 5.870404 4.631770 2.672966 3.401105 40 H 3.779349 4.020158 2.684687 4.592767 2.146740 41 H 4.903656 7.155056 6.305178 9.805957 6.940208 42 H 7.639348 10.053364 9.635627 13.953604 10.630649 43 H 6.506935 8.764955 8.657314 13.625822 9.867030 44 H 3.398063 5.168800 5.020379 9.876399 6.134001 45 H 2.560502 3.945776 3.543684 8.122137 4.482038 46 H 2.769921 4.798397 4.201923 8.595205 5.103475 47 H 2.685976 4.466567 4.389353 9.435887 5.581493 48 H 3.436686 5.699911 5.408050 10.257113 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040903 9.082719 9.042485 7.942140 6.732827 27 C 8.717588 9.627878 9.390110 8.176967 7.091288 28 C 10.097761 11.009899 10.750475 9.516791 8.453480 29 C 10.848419 11.859591 11.726863 10.548790 9.404972 30 C 10.320814 11.430468 11.459390 10.376060 9.145183 31 C 8.966023 10.097973 10.185429 9.152717 7.891712 32 H 7.855109 8.292027 8.021385 7.269331 6.775157 33 H 9.084479 10.038625 10.092004 9.194049 8.147709 34 H 5.126716 6.014287 5.856832 4.743257 3.560529 35 H 6.797675 8.066556 8.396304 7.543772 6.170806 36 H 2.929195 4.245968 5.260070 5.268878 4.273235 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282453 9.078478 8.709053 7.443273 6.458493 42 H 11.925474 12.926087 12.765313 11.566990 10.444353 43 H 11.040942 12.202740 12.315645 11.279305 10.015967 44 H 7.088921 8.242562 8.555231 7.784594 6.554374 45 H 5.413246 6.510744 6.810495 6.097379 4.912133 46 H 6.457259 7.444843 7.323628 6.168240 4.937928 47 H 6.777366 7.933164 8.086313 7.122053 5.809945 48 H 7.837642 8.941639 8.944140 7.835770 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656165 5.649901 6.484483 7.252529 7.258354 33 H 3.142398 3.628083 4.034499 4.052570 3.612985 34 H 3.201415 3.615382 4.998363 5.879892 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308601 8.324100 9.605187 10.027073 9.207992 37 H 8.336821 9.153543 10.518928 11.155235 10.503617 38 H 10.057930 10.648541 12.032144 12.851675 12.376155 39 H 8.168883 8.220460 9.508674 10.633670 10.601910 40 H 5.918574 6.161019 7.501551 8.503019 8.335573 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728195 3.972043 4.902324 4.955988 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319332 3.650760 4.733174 5.439843 5.223309 47 H 4.010572 4.727223 5.639674 5.964326 5.413310 48 H 2.673694 3.195865 3.932196 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509100 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949124 4.921880 0.000000 35 H 2.822888 7.125384 4.809200 3.502664 0.000000 36 H 7.853021 8.730469 8.587308 5.259499 5.208008 37 H 9.127605 8.313472 9.264120 5.654030 6.806367 38 H 11.028577 9.041775 10.877276 7.036094 8.933868 39 H 9.453510 7.321840 9.464100 5.025951 8.083245 40 H 7.140053 6.421570 7.561782 2.777143 5.630801 41 H 3.363076 5.298607 4.172482 3.177012 4.518751 42 H 3.383904 8.037464 4.816942 6.932153 6.048094 43 H 2.131886 8.047887 4.133103 6.555889 4.557089 44 H 2.787647 5.156051 2.701679 3.637424 2.575944 45 H 4.093566 4.586323 3.795193 2.552128 3.022845 46 H 4.244914 7.387757 6.231204 2.675521 3.059591 47 H 4.434738 8.578293 6.847060 3.910613 2.518629 48 H 3.076736 7.890724 5.746368 3.774055 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317742 0.000000 38 H 4.710029 2.458078 0.000000 39 H 6.280595 4.949823 4.294459 0.000000 40 H 4.741473 4.290158 4.949890 2.472455 0.000000 41 H 8.230990 8.829796 10.121367 7.384072 5.482552 42 H 11.088495 12.237627 13.923263 11.611223 9.522294 43 H 9.710560 11.139538 13.116376 11.558360 9.249093 44 H 6.064581 7.097516 9.047529 8.299503 6.114851 45 H 4.854273 5.511570 7.327000 6.669305 4.602930 46 H 5.806705 6.889503 8.470148 6.394080 4.056522 47 H 5.354197 6.961456 8.863265 7.540273 5.150419 48 H 6.693283 8.112037 9.929975 8.103303 5.716650 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954641 4.498824 0.000000 45 H 4.572742 7.183109 6.061509 1.771511 0.000000 46 H 3.491733 6.394770 6.057136 4.763918 4.402880 47 H 4.895605 6.878808 5.992307 4.923310 4.823437 48 H 3.557410 5.140401 4.555964 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986726540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000023 0.000018 -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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2213 1208. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2771 385. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000263 -0.000000586 -0.000000491 2 9 0.000000045 0.000000093 -0.000000167 3 9 0.000000736 0.000000817 0.000000290 4 8 0.000000277 0.000000186 0.000000075 5 7 -0.000000354 0.000000378 0.000000402 6 7 -0.000000198 0.000000131 0.000000656 7 7 -0.000000336 0.000000417 0.000000835 8 7 -0.000000256 -0.000000142 -0.000000553 9 7 -0.000000493 -0.000000281 -0.000000154 10 6 -0.000000337 0.000000202 0.000000658 11 6 -0.000000476 -0.000000058 0.000000519 12 6 0.000000033 -0.000000029 0.000000043 13 6 -0.000000247 0.000000106 0.000000148 14 6 0.000000311 0.000000166 -0.000000191 15 6 0.000000203 0.000000039 -0.000000315 16 6 0.000000297 -0.000000373 -0.000000234 17 6 -0.000000299 -0.000000403 -0.000000486 18 6 -0.000000064 -0.000000500 -0.000000266 19 6 -0.000000203 -0.000000547 0.000000139 20 6 -0.000000247 -0.000000358 -0.000000250 21 6 -0.000000388 -0.000000663 -0.000000260 22 6 -0.000000635 -0.000000463 -0.000000287 23 6 -0.000000209 -0.000000409 -0.000000080 24 6 -0.000000187 -0.000000170 -0.000000211 25 6 0.000000036 -0.000000145 -0.000000261 26 6 0.000000352 0.000000229 0.000000057 27 6 0.000000453 0.000000413 0.000000207 28 6 0.000000312 0.000000730 0.000000415 29 6 0.000000543 0.000000583 0.000000127 30 6 0.000000386 0.000000370 0.000000202 31 6 0.000000223 0.000000351 -0.000000054 32 1 -0.000000419 0.000000325 0.000000863 33 1 -0.000000114 0.000000362 0.000000555 34 1 0.000000115 0.000000098 -0.000000076 35 1 0.000000114 -0.000000116 -0.000000244 36 1 -0.000000300 -0.000000664 -0.000000609 37 1 -0.000000425 -0.000000780 -0.000000338 38 1 -0.000000580 -0.000000734 -0.000000228 39 1 0.000000060 -0.000000041 -0.000000042 40 1 0.000000106 -0.000000050 -0.000000101 41 1 0.000000392 0.000000536 0.000000271 42 1 0.000000596 0.000000736 0.000000313 43 1 0.000000326 0.000000370 0.000000111 44 1 -0.000000203 -0.000000101 0.000000165 45 1 -0.000000306 -0.000000149 0.000000143 46 1 0.000000555 0.000000105 -0.000000319 47 1 0.000000530 -0.000000077 -0.000000590 48 1 0.000000539 0.000000099 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000077 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= 1.77D-11 DEPred=-3.14D-11 R=-5.65D-01 Trust test=-5.65D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.77381628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37617 0.62383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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-0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13799 D108 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000029 0.000004 NO Predicted change in Energy=-4.048949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928284 6.666315 2 9 0 -2.012123 10.806871 2.820633 3 9 0 2.347922 9.408347 -0.072980 4 8 0 1.087457 8.426222 4.446918 5 7 0 1.127609 11.186076 5.097254 6 7 0 2.117642 10.906753 5.974739 7 7 0 2.737440 12.579367 4.591093 8 7 0 -0.487014 7.382616 6.488844 9 7 0 3.761071 4.252784 12.000356 10 6 0 3.055616 11.765431 5.631105 11 6 0 1.519812 12.182361 4.282822 12 6 0 -0.105033 10.428598 5.106129 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346580 8.331815 4.367059 15 6 0 -1.353535 7.107231 3.441433 16 6 0 -1.470724 7.876731 5.798017 17 6 0 -2.190358 7.236010 8.031303 18 6 0 -0.870746 7.018997 7.765152 19 6 0 2.981806 4.724012 11.286732 20 6 0 0.123779 6.437850 8.684454 21 6 0 -0.112255 6.381123 10.061845 22 6 0 0.818499 5.818558 10.917106 23 6 0 2.013409 5.306772 10.403153 24 6 0 2.264231 5.366835 9.030212 25 6 0 1.324735 5.928579 8.182373 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168249 9.311369 1.951942 28 6 0 1.265855 9.754697 0.644582 29 6 0 0.293960 10.539145 0.050134 30 6 0 -0.818774 10.888939 0.804417 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001399 11.812062 6.152064 33 1 0 0.892605 12.581565 3.498827 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208154 8.960412 4.132009 36 1 0 -2.740281 7.011977 8.932402 37 1 0 -1.024516 6.795755 10.475518 38 1 0 0.629836 5.780406 11.983604 39 1 0 3.192060 4.971365 8.633552 40 1 0 1.514447 5.970915 7.117129 41 1 0 1.950688 8.702578 2.383673 42 1 0 0.410663 10.865265 -0.976103 43 1 0 -1.614030 11.500581 0.395480 44 1 0 -0.926982 11.085916 4.822157 45 1 0 -0.255366 10.104995 6.135540 46 1 0 -0.463344 6.500798 3.615254 47 1 0 -2.237220 6.493056 3.627216 48 1 0 -1.365150 7.414047 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467672 3.896757 5.601858 2.835726 0.000000 6 N 5.938918 5.197434 6.234835 3.090073 1.352097 7 N 7.652163 5.369788 5.653378 4.471225 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360027 9 N 9.344392 12.670956 13.203873 9.034390 10.132051 10 C 7.221311 5.873634 6.212348 4.052933 2.082753 11 C 6.630939 4.062577 5.230099 3.784500 1.345253 12 C 4.112746 3.000596 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701181 3.808735 5.598841 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319327 9.539100 5.000849 5.934692 18 C 2.540949 6.332377 8.803700 4.101891 5.336258 19 C 8.190420 11.559210 12.303978 8.004871 9.138159 20 C 3.986013 7.618058 9.511221 4.779017 6.035008 21 C 4.702220 8.696660 10.859615 6.095010 7.019402 22 C 6.074579 9.922125 11.662235 6.981087 7.923161 23 C 6.760693 10.195617 11.255407 6.787126 7.968903 24 C 6.291610 9.297315 9.960368 5.634822 7.115028 25 C 4.977279 7.980013 9.017015 4.499794 6.099024 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679129 29 C 7.827368 3.614604 2.347897 4.942246 5.156250 30 C 6.911642 2.344343 3.604156 4.792339 4.722833 31 C 5.598158 1.358265 4.058460 3.679462 3.693622 32 H 7.999962 6.947754 6.874810 4.781474 3.124604 33 H 6.828901 3.470869 4.994504 4.266582 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190601 35 H 2.841473 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230848 10.617406 6.063928 6.862364 37 H 4.426256 8.698372 11.378479 6.592637 7.268581 38 H 6.772887 10.779858 12.707281 8.000711 8.768743 39 H 7.115425 9.743032 9.808317 5.821794 7.442445 40 H 4.917060 7.367702 8.013007 3.652516 5.606018 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123937 43 H 7.343925 2.553640 4.504882 5.758808 5.451806 44 H 4.190512 2.293795 6.123855 3.357491 2.075345 45 H 3.522617 3.816731 6.768172 2.733660 2.039459 46 H 4.200987 4.644610 5.473585 2.608430 5.165200 47 H 3.440687 4.394342 6.573728 3.932241 5.958819 48 H 4.593710 3.480175 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403498 0.000000 9 N 9.126019 11.192720 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874456 0.000000 11 C 2.201627 1.317294 5.650791 11.289896 2.085760 12 C 2.433804 3.601489 3.366870 10.030842 3.471661 13 C 3.305595 4.410697 2.974059 10.015587 4.294546 14 C 4.606058 5.896703 2.478266 10.049568 5.724235 15 C 5.736120 6.928353 3.180158 10.371221 6.777471 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021850 8.041748 2.302618 7.750647 7.334634 18 C 5.220219 7.349243 1.381459 6.858762 6.519135 19 C 8.196971 10.324626 6.490040 1.156965 9.031786 20 C 5.593669 7.829755 2.467054 5.385129 6.804537 21 C 6.492935 8.744605 3.729581 4.826003 7.658828 22 C 7.211414 9.455650 4.874439 3.504826 8.265096 23 C 7.140133 9.337821 5.087540 2.591577 8.097710 24 C 6.328356 8.482354 4.253384 3.507619 7.288501 25 C 5.503141 7.689344 2.874839 4.829183 6.601042 26 C 4.050944 4.386440 4.434769 11.359019 4.682195 27 C 4.430519 4.484116 5.200333 11.544810 4.808411 28 C 5.519362 5.071418 6.546352 12.862766 5.666720 29 C 6.209823 5.545576 7.213223 13.940839 6.346476 30 C 5.946015 5.462886 6.687083 13.797195 6.251085 31 C 4.933671 4.903660 5.360350 12.570272 5.468114 32 H 2.097515 2.150111 6.315003 9.560489 1.080776 33 H 3.230457 2.143937 6.154074 12.242249 3.145044 34 H 3.194351 4.962575 1.954998 8.166170 4.319755 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893219 8.935784 3.344482 7.700199 8.190624 37 H 6.857876 9.068017 4.065327 5.629714 8.050683 38 H 8.037379 10.262411 5.831536 3.484041 9.058652 39 H 6.591851 8.627274 4.893822 3.489341 7.429175 40 H 5.102097 7.179708 2.528535 5.643155 6.177369 41 H 4.216873 4.530031 4.953495 10.749825 4.598668 42 H 7.157493 6.272616 8.286139 14.944518 7.173652 43 H 6.738408 6.140216 7.440221 14.700184 7.020507 44 H 3.260411 3.963808 4.084832 10.963397 4.120343 45 H 2.509948 4.179081 2.754966 9.207400 3.738195 46 H 5.625043 6.938753 3.005941 9.654490 6.645533 47 H 6.629963 7.919564 3.470368 10.540768 7.734832 48 H 6.094972 6.952544 4.187810 11.337939 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230689 4.806021 4.827237 3.916559 4.667307 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335335 8.959393 8.936854 8.923735 9.274893 20 C 7.370392 5.364963 5.292840 4.938518 5.488151 21 C 8.349558 6.398533 6.529769 6.144864 6.774796 22 C 9.219738 7.474814 7.595533 7.342149 7.890761 23 C 9.218233 7.666770 7.632421 7.541541 7.939994 24 C 8.339260 6.828856 6.607390 6.601065 6.881254 25 C 7.372540 5.635396 5.354634 5.241001 5.571254 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714726 3.580271 2.535294 3.621696 3.665543 28 C 4.381191 4.715812 3.805695 4.765107 4.657538 29 C 4.703033 5.072918 4.347160 5.118546 5.098351 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696647 3.103812 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338342 2.647763 1.931232 2.503916 3.102240 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154744 5.766992 5.886575 4.952447 5.664175 37 H 8.592939 6.547773 6.816095 6.306859 7.048661 38 H 10.053812 8.333389 8.555020 8.272102 8.869211 39 H 8.586252 7.286626 6.950383 7.077771 7.223743 40 H 6.827546 5.151482 4.641236 4.617597 4.798674 41 H 3.987645 3.823205 2.730369 3.865651 3.818622 42 H 5.533646 6.119654 5.429922 6.168926 6.062165 43 H 5.039565 5.061268 4.689257 5.087833 5.352309 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308129 6.777409 27 C 4.880026 7.248861 6.573118 10.557990 7.394238 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987858 8.559759 12.934505 9.560390 30 C 5.868090 8.212978 7.964357 12.740866 9.099208 31 C 4.528526 6.854999 6.612109 11.494059 7.768916 32 H 6.749540 7.925253 7.022344 8.811631 7.094440 33 H 5.745177 7.656563 7.228630 11.258657 8.076326 34 H 2.469006 4.220079 3.205841 7.110675 3.805754 35 H 2.119846 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821475 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670836 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805950 6.940203 42 H 7.639349 10.053366 9.635628 13.953598 10.630648 43 H 6.506937 8.764959 8.657317 13.625820 9.867032 44 H 3.398062 5.168802 5.020380 9.876396 6.134000 45 H 2.560503 3.945781 3.543687 8.122133 4.482038 46 H 2.769921 4.798395 4.201923 8.595208 5.103476 47 H 2.685974 4.466560 4.389348 9.435886 5.581490 48 H 3.436685 5.699908 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042483 7.942121 6.732807 27 C 8.717601 9.627889 9.390105 8.176946 7.091265 28 C 10.097774 11.009909 10.750469 9.516769 8.453458 29 C 10.848434 11.859603 11.726859 10.548770 9.404952 30 C 10.320831 11.430482 11.459389 10.376043 9.145165 31 C 8.966041 10.097988 10.185429 9.152700 7.891695 32 H 7.855166 8.292079 8.021387 7.269280 6.775105 33 H 9.084516 10.038656 10.092003 9.194014 8.147672 34 H 5.126732 6.014299 5.856830 4.743238 3.560505 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929187 4.245965 5.260076 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709046 7.443250 6.458468 42 H 11.925489 12.926098 12.765309 11.566970 10.444333 43 H 11.040960 12.202754 12.315645 11.279289 10.015950 44 H 7.088949 8.242584 8.555228 7.784566 6.554343 45 H 5.413278 6.510769 6.810493 6.097348 4.912097 46 H 6.457254 7.444839 7.323631 6.168250 4.937939 47 H 6.777349 7.933151 8.086313 7.122065 5.809959 48 H 7.837639 8.941637 8.944143 7.835776 6.553197 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649888 6.484467 7.252515 7.258344 33 H 3.142399 3.628087 4.034503 4.052572 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308602 8.324100 9.605186 10.027074 9.207995 37 H 8.336853 9.153572 10.518956 11.155266 10.503651 38 H 10.057952 10.648560 12.032163 12.851697 12.376179 39 H 8.168851 8.220424 9.508637 10.633636 10.601879 40 H 5.918534 6.160977 7.501511 8.502983 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439838 5.223306 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949122 4.921883 0.000000 35 H 2.822891 7.125382 4.809197 3.502664 0.000000 36 H 7.853024 8.730483 8.587311 5.259500 5.208006 37 H 9.127639 8.313567 9.264187 5.654059 6.806382 38 H 11.028601 9.041856 10.877327 7.036114 8.933877 39 H 9.453480 7.321745 9.464039 5.025919 8.083235 40 H 7.140019 6.421470 7.561711 2.777091 5.630789 41 H 3.363077 5.298592 4.172487 3.177008 4.518752 42 H 3.383904 8.037448 4.816944 6.932151 6.048097 43 H 2.131886 8.047877 4.133100 6.555889 4.557093 44 H 2.787651 5.156052 2.701678 3.637423 2.575941 45 H 4.093569 4.586327 3.795193 2.552127 3.022844 46 H 4.244911 7.387751 6.231203 2.675521 3.059591 47 H 4.434741 8.578289 6.847060 3.910612 2.518632 48 H 3.076737 7.890722 5.746370 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317716 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829822 10.121383 7.384033 5.482507 42 H 11.088496 12.237658 13.923284 11.611189 9.522258 43 H 9.710564 11.139573 13.116400 11.558330 9.249061 44 H 6.064582 7.097569 9.047566 8.299457 6.114794 45 H 4.854277 5.511630 7.327039 6.669256 4.602866 46 H 5.806704 6.889494 8.470141 6.394096 4.056545 47 H 5.354190 6.961431 8.863245 7.540294 5.150450 48 H 6.693279 8.112034 9.929971 8.103312 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402879 47 H 4.895606 6.878811 5.992310 4.923309 4.823437 48 H 3.557415 5.140403 4.555964 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988552348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000029 -0.000007 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 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3392. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000067 -0.000000528 -0.000000543 2 9 0.000000137 0.000000042 -0.000000052 3 9 0.000000640 0.000000854 0.000000371 4 8 0.000000101 0.000000198 0.000000104 5 7 -0.000000175 0.000000093 0.000000434 6 7 -0.000000391 0.000000142 0.000000509 7 7 -0.000000329 0.000000413 0.000000787 8 7 -0.000000028 -0.000000237 -0.000000178 9 7 -0.000000369 -0.000000379 -0.000000009 10 6 -0.000000396 0.000000233 0.000000702 11 6 -0.000000246 0.000000275 0.000000565 12 6 -0.000000168 -0.000000015 0.000000171 13 6 0.000000120 0.000000130 -0.000000038 14 6 0.000000161 -0.000000052 -0.000000244 15 6 0.000000455 0.000000043 -0.000000386 16 6 0.000000032 -0.000000213 -0.000000348 17 6 -0.000000155 -0.000000589 -0.000000458 18 6 -0.000000149 -0.000000380 -0.000000348 19 6 -0.000000415 -0.000000374 -0.000000109 20 6 -0.000000210 -0.000000394 -0.000000274 21 6 -0.000000350 -0.000000592 -0.000000322 22 6 -0.000000345 -0.000000613 -0.000000251 23 6 -0.000000349 -0.000000338 -0.000000175 24 6 -0.000000140 -0.000000201 -0.000000052 25 6 -0.000000096 -0.000000202 -0.000000111 26 6 0.000000219 0.000000294 0.000000060 27 6 0.000000361 0.000000507 0.000000201 28 6 0.000000517 0.000000636 0.000000266 29 6 0.000000496 0.000000620 0.000000235 30 6 0.000000356 0.000000395 0.000000121 31 6 0.000000217 0.000000230 0.000000092 32 1 -0.000000454 0.000000324 0.000000858 33 1 -0.000000178 0.000000274 0.000000537 34 1 0.000000071 0.000000073 0.000000036 35 1 0.000000144 -0.000000116 -0.000000301 36 1 -0.000000296 -0.000000724 -0.000000566 37 1 -0.000000486 -0.000000687 -0.000000383 38 1 -0.000000553 -0.000000697 -0.000000298 39 1 -0.000000062 -0.000000048 -0.000000012 40 1 0.000000045 -0.000000058 -0.000000155 41 1 0.000000390 0.000000526 0.000000223 42 1 0.000000601 0.000000741 0.000000267 43 1 0.000000355 0.000000360 0.000000076 44 1 -0.000000202 -0.000000056 0.000000118 45 1 -0.000000246 -0.000000143 0.000000114 46 1 0.000000458 0.000000125 -0.000000336 47 1 0.000000455 -0.000000070 -0.000000565 48 1 0.000000526 0.000000178 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000019 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.59D-11 DEPred=-4.05D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.83368468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81661 0.18339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 -0.00000 0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 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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 0.000006 0.000004 NO Predicted change in Energy=-1.954786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928283 6.666315 2 9 0 -2.012123 10.806870 2.820633 3 9 0 2.347924 9.408350 -0.072980 4 8 0 1.087458 8.426222 4.446918 5 7 0 1.127608 11.186076 5.097254 6 7 0 2.117641 10.906755 5.974739 7 7 0 2.737435 12.579372 4.591094 8 7 0 -0.487014 7.382614 6.488843 9 7 0 3.761069 4.252781 12.000356 10 6 0 3.055614 11.765435 5.631105 11 6 0 1.519808 12.182363 4.282823 12 6 0 -0.105034 10.428597 5.106129 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346579 8.331814 4.367058 15 6 0 -1.353533 7.107230 3.441432 16 6 0 -1.470723 7.876730 5.798016 17 6 0 -2.190357 7.236010 8.031302 18 6 0 -0.870745 7.018996 7.765151 19 6 0 2.981804 4.724009 11.286732 20 6 0 0.123780 6.437850 8.684454 21 6 0 -0.112250 6.381133 10.061846 22 6 0 0.818504 5.818567 10.917108 23 6 0 2.013409 5.306770 10.403153 24 6 0 2.264226 5.366824 9.030211 25 6 0 1.324731 5.928568 8.182372 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168250 9.311371 1.951942 28 6 0 1.265856 9.754699 0.644582 29 6 0 0.293961 10.539147 0.050135 30 6 0 -0.818774 10.888940 0.804417 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001396 11.812067 6.152064 33 1 0 0.892600 12.581566 3.498828 34 1 0 0.947411 8.008157 5.317032 35 1 0 -2.208153 8.960410 4.132008 36 1 0 -2.740279 7.011977 8.932402 37 1 0 -1.024507 6.795774 10.475519 38 1 0 0.629844 5.780423 11.983606 39 1 0 3.192051 4.971345 8.633551 40 1 0 1.514439 5.970897 7.117127 41 1 0 1.950689 8.702579 2.383673 42 1 0 0.410664 10.865268 -0.976102 43 1 0 -1.614030 11.500581 0.395480 44 1 0 -0.926984 11.085915 4.822158 45 1 0 -0.255365 10.104994 6.135541 46 1 0 -0.463341 6.500797 3.615254 47 1 0 -2.237218 6.493055 3.627214 48 1 0 -1.365147 7.414046 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794041 0.000000 5 N 5.467670 3.896756 5.601857 2.835727 0.000000 6 N 5.938917 5.197433 6.234833 3.090074 1.352097 7 N 7.652162 5.369786 5.653378 4.471227 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360028 9 N 9.344391 12.670957 13.203875 9.034392 10.132054 10 C 7.221310 5.873632 6.212347 4.052935 2.082753 11 C 6.630937 4.062575 5.230099 3.784501 1.345253 12 C 4.112744 3.000596 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437175 3.847285 15 C 3.701182 3.808736 5.598841 2.951131 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265462 17 C 1.719293 6.319326 9.539101 5.000848 5.934691 18 C 2.540948 6.332376 8.803700 4.101891 5.336258 19 C 8.190420 11.559210 12.303980 8.004873 9.138162 20 C 3.986013 7.618058 9.511221 4.779017 6.035008 21 C 4.702220 8.696656 10.859613 6.095006 7.019395 22 C 6.074579 9.922123 11.662233 6.981085 7.923156 23 C 6.760692 10.195617 11.255408 6.787127 7.968905 24 C 6.291609 9.297318 9.960373 5.634827 7.115037 25 C 4.977278 7.980017 9.017019 4.499799 6.099033 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156249 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598157 1.358265 4.058460 3.679462 3.693621 32 H 7.999962 6.947752 6.874809 4.781475 3.124603 33 H 6.828898 3.470866 4.994505 4.266583 2.134850 34 H 4.147481 4.777410 5.742317 0.975443 3.190603 35 H 2.841473 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230847 10.617406 6.063928 6.862362 37 H 4.426256 8.698365 11.378474 6.592631 7.268568 38 H 6.772887 10.779853 12.707278 8.000708 8.768734 39 H 7.115424 9.743038 9.808325 5.821802 7.442460 40 H 4.917058 7.367708 8.013015 3.652526 5.606034 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859229 4.504276 2.586739 5.984659 6.123935 43 H 7.343924 2.553640 4.504882 5.758808 5.451804 44 H 4.190509 2.293795 6.123856 3.357491 2.075345 45 H 3.522616 3.816732 6.768172 2.733659 2.039459 46 H 4.200988 4.644611 5.473586 2.608430 5.165200 47 H 3.440688 4.394342 6.573728 3.932241 5.958819 48 H 4.593711 3.480176 4.883789 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403500 0.000000 9 N 9.126023 11.192726 7.630127 0.000000 10 C 1.317273 1.358438 5.700442 9.874462 0.000000 11 C 2.201627 1.317294 5.650792 11.289900 2.085760 12 C 2.433803 3.601489 3.366870 10.030843 3.471660 13 C 3.305595 4.410698 2.974059 10.015588 4.294546 14 C 4.606059 5.896704 2.478266 10.049568 5.724235 15 C 5.736121 6.928353 3.180158 10.371220 6.777471 16 C 4.699855 6.424959 1.299644 8.886713 5.969724 17 C 6.021849 8.041747 2.302619 7.750646 7.334633 18 C 5.220220 7.349244 1.381459 6.858762 6.519136 19 C 8.196975 10.324632 6.490040 1.156965 9.031791 20 C 5.593671 7.829756 2.467054 5.385129 6.804539 21 C 6.492928 8.744599 3.729580 4.826003 7.658821 22 C 7.211410 9.455646 4.874438 3.504826 8.265091 23 C 7.140136 9.337825 5.087540 2.591577 8.097715 24 C 6.328368 8.482366 4.253385 3.507619 7.288515 25 C 5.503153 7.689356 2.874840 4.829183 6.601055 26 C 4.050944 4.386440 4.434769 11.359021 4.682194 27 C 4.430518 4.484116 5.200334 11.544812 4.808411 28 C 5.519360 5.071418 6.546352 12.862768 5.666719 29 C 6.209821 5.545575 7.213223 13.940840 6.346474 30 C 5.946013 5.462884 6.687083 13.797196 6.251083 31 C 4.933670 4.903658 5.360350 12.570273 5.468113 32 H 2.097515 2.150111 6.315005 9.560496 1.080776 33 H 3.230456 2.143937 6.154074 12.242253 3.145044 34 H 3.194353 4.962578 1.954998 8.166171 4.319757 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893218 8.935782 3.344482 7.700197 8.190623 37 H 6.857863 9.068003 4.065325 5.629714 8.050668 38 H 8.037369 10.262401 5.831535 3.484041 9.058642 39 H 6.591869 8.627294 4.893823 3.489340 7.429196 40 H 5.102117 7.179728 2.528537 5.643155 6.177390 41 H 4.216873 4.530032 4.953496 10.749827 4.598669 42 H 7.157491 6.272615 8.286140 14.944520 7.173649 43 H 6.738407 6.140213 7.440221 14.700185 7.020505 44 H 3.260411 3.963808 4.084831 10.963397 4.120343 45 H 2.509947 4.179081 2.754965 9.207399 3.738195 46 H 5.625043 6.938754 3.005941 9.654490 6.645534 47 H 6.629964 7.919564 3.470368 10.540768 7.734833 48 H 6.094972 6.952544 4.187810 11.337939 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230687 4.806019 4.827236 3.916559 4.667308 18 C 6.670960 4.391137 4.280519 3.673819 4.351484 19 C 10.335339 8.959394 8.936855 8.923735 9.274892 20 C 7.370392 5.364962 5.292840 4.938518 5.488151 21 C 8.349551 6.398527 6.529765 6.144863 6.774798 22 C 9.219733 7.474809 7.595531 7.342148 7.890762 23 C 9.218235 7.666770 7.632421 7.541541 7.939994 24 C 8.339271 6.828862 6.607394 6.601066 6.881253 25 C 7.372550 5.635401 5.354639 5.241002 5.571252 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580271 2.535294 3.621696 3.665543 28 C 4.381191 4.715812 3.805695 4.765107 4.657538 29 C 4.703032 5.072918 4.347159 5.118546 5.098351 30 C 4.386481 4.384754 3.844005 4.416999 4.641244 31 C 3.696646 3.103812 2.557418 3.121889 3.619736 32 H 3.128811 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338344 2.647763 1.931232 2.503915 3.102239 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154742 5.766990 5.886575 4.952448 5.664176 37 H 8.592925 6.547761 6.816088 6.306857 7.048662 38 H 10.053802 8.333381 8.555016 8.272100 8.869212 39 H 8.586269 7.286636 6.950390 7.077773 7.223740 40 H 6.827563 5.151493 4.641244 4.617600 4.798671 41 H 3.987646 3.823205 2.730369 3.865650 3.818622 42 H 5.533645 6.119654 5.429922 6.168926 6.062165 43 H 5.039563 5.061269 4.689257 5.087833 5.352310 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054645 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753407 2.486608 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308130 6.777409 27 C 4.880026 7.248861 6.573118 10.557991 7.394238 28 C 6.129724 8.535388 7.921593 11.895700 8.771851 29 C 6.575767 8.987858 8.559759 12.934506 9.560390 30 C 5.868090 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854998 6.612108 11.494060 7.768916 32 H 6.749541 7.925253 7.022346 8.811638 7.094443 33 H 5.745176 7.656561 7.228629 11.258660 8.076326 34 H 2.469006 4.220078 3.205841 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821473 2.743576 2.723888 4.582664 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684688 4.592767 2.146740 41 H 4.903654 7.155054 6.305176 9.805951 6.940204 42 H 7.639349 10.053366 9.635628 13.953600 10.630648 43 H 6.506937 8.764959 8.657316 13.625821 9.867032 44 H 3.398061 5.168799 5.020378 9.876395 6.133998 45 H 2.560503 3.945780 3.543685 8.122133 4.482037 46 H 2.769921 4.798396 4.201923 8.595208 5.103476 47 H 2.685974 4.466562 4.389349 9.435886 5.581490 48 H 3.436685 5.699909 5.408051 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082729 9.042483 7.942126 6.732811 27 C 8.717598 9.627887 9.390106 8.176950 7.091269 28 C 10.097772 11.009907 10.750470 9.516773 8.453462 29 C 10.848431 11.859600 11.726860 10.548774 9.404956 30 C 10.320828 11.430480 11.459389 10.376046 9.145169 31 C 8.966038 10.097986 10.185429 9.152704 7.891698 32 H 7.855159 8.292074 8.021393 7.269295 6.775120 33 H 9.084509 10.038651 10.092005 9.194023 8.147681 34 H 5.126729 6.014297 5.856831 4.743242 3.560510 35 H 6.797680 8.066561 8.396304 7.543768 6.170801 36 H 2.929188 4.245965 5.260075 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282462 9.078484 8.709047 7.443254 6.458473 42 H 11.925486 12.926096 12.765310 11.566974 10.444337 43 H 11.040957 12.202752 12.315645 11.279292 10.015954 44 H 7.088941 8.242578 8.555228 7.784570 6.554348 45 H 5.413271 6.510763 6.810492 6.097353 4.912103 46 H 6.457255 7.444840 7.323631 6.168248 4.937937 47 H 6.777353 7.933153 8.086312 7.122063 5.809956 48 H 7.837640 8.941638 8.944142 7.835775 6.553196 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252513 7.258342 33 H 3.142399 3.628088 4.034503 4.052571 3.612982 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308601 8.324100 9.605186 10.027074 9.207994 37 H 8.336847 9.153566 10.518950 11.155260 10.503644 38 H 10.057948 10.648557 12.032159 12.851693 12.376174 39 H 8.168858 8.220431 9.508645 10.633643 10.601885 40 H 5.918542 6.160986 7.501519 8.502990 8.335546 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650756 4.733170 5.439839 5.223307 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195869 3.932199 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949125 4.921884 0.000000 35 H 2.822891 7.125382 4.809195 3.502663 0.000000 36 H 7.853023 8.730483 8.587308 5.259499 5.208006 37 H 9.127633 8.313553 9.264173 5.654053 6.806379 38 H 11.028596 9.041846 10.877318 7.036111 8.933876 39 H 9.453487 7.321769 9.464054 5.025926 8.083237 40 H 7.140026 6.421493 7.561727 2.777101 5.630791 41 H 3.363077 5.298592 4.172489 3.177008 4.518752 42 H 3.383904 8.037446 4.816944 6.932151 6.048097 43 H 2.131886 8.047875 4.133098 6.555889 4.557093 44 H 2.787652 5.156052 2.701678 3.637423 2.575941 45 H 4.093569 4.586326 3.795193 2.552127 3.022846 46 H 4.244912 7.387752 6.231203 2.675520 3.059591 47 H 4.434741 8.578290 6.847059 3.910611 2.518631 48 H 3.076737 7.890722 5.746370 3.774057 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317721 0.000000 38 H 4.710021 2.458076 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829816 10.121380 7.384041 5.482516 42 H 11.088496 12.237652 13.923280 11.611196 9.522265 43 H 9.710563 11.139566 13.116396 11.558337 9.249068 44 H 6.064579 7.097556 9.047557 8.299465 6.114804 45 H 4.854275 5.511617 7.327031 6.669264 4.602877 46 H 5.806705 6.889496 8.470142 6.394092 4.056541 47 H 5.354192 6.961436 8.863249 7.540289 5.150444 48 H 6.693280 8.112035 9.929972 8.103310 5.716660 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394767 6.057134 4.763915 4.402878 47 H 4.895605 6.878811 5.992311 4.923309 4.823437 48 H 3.557414 5.140403 4.555965 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988308437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 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 4.11D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000485 -0.000000533 2 9 0.000000143 0.000000029 -0.000000064 3 9 0.000000644 0.000000844 0.000000358 4 8 0.000000178 0.000000186 0.000000093 5 7 -0.000000282 0.000000153 0.000000422 6 7 -0.000000264 0.000000130 0.000000481 7 7 -0.000000303 0.000000291 0.000000719 8 7 0.000000000 -0.000000233 -0.000000148 9 7 -0.000000389 -0.000000367 -0.000000030 10 6 -0.000000386 0.000000314 0.000000820 11 6 -0.000000266 0.000000292 0.000000568 12 6 -0.000000177 -0.000000026 0.000000133 13 6 0.000000076 0.000000122 0.000000025 14 6 0.000000179 -0.000000048 -0.000000251 15 6 0.000000401 0.000000029 -0.000000401 16 6 -0.000000026 -0.000000188 -0.000000351 17 6 -0.000000091 -0.000000583 -0.000000516 18 6 -0.000000126 -0.000000448 -0.000000242 19 6 -0.000000300 -0.000000424 -0.000000010 20 6 -0.000000219 -0.000000367 -0.000000386 21 6 -0.000000394 -0.000000607 -0.000000354 22 6 -0.000000494 -0.000000593 -0.000000207 23 6 -0.000000321 -0.000000353 -0.000000222 24 6 -0.000000132 -0.000000132 -0.000000173 25 6 -0.000000086 -0.000000166 -0.000000100 26 6 0.000000245 0.000000285 0.000000060 27 6 0.000000370 0.000000490 0.000000222 28 6 0.000000524 0.000000635 0.000000287 29 6 0.000000493 0.000000618 0.000000195 30 6 0.000000348 0.000000410 0.000000128 31 6 0.000000192 0.000000254 0.000000112 32 1 -0.000000444 0.000000322 0.000000860 33 1 -0.000000174 0.000000286 0.000000546 34 1 0.000000078 0.000000087 0.000000032 35 1 0.000000126 -0.000000121 -0.000000282 36 1 -0.000000305 -0.000000727 -0.000000580 37 1 -0.000000509 -0.000000757 -0.000000363 38 1 -0.000000589 -0.000000753 -0.000000260 39 1 -0.000000008 -0.000000007 -0.000000010 40 1 0.000000085 -0.000000024 -0.000000113 41 1 0.000000386 0.000000531 0.000000229 42 1 0.000000599 0.000000743 0.000000267 43 1 0.000000344 0.000000367 0.000000078 44 1 -0.000000202 -0.000000063 0.000000116 45 1 -0.000000268 -0.000000153 0.000000101 46 1 0.000000470 0.000000124 -0.000000335 47 1 0.000000470 -0.000000070 -0.000000572 48 1 0.000000528 0.000000158 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000064 Search for a local minimum. Step number 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= 3.91D-11 DEPred=-1.95D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.14764346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16520 0.83480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.864371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928281 6.666314 2 9 0 -2.012122 10.806872 2.820634 3 9 0 2.347922 9.408347 -0.072981 4 8 0 1.087457 8.426221 4.446918 5 7 0 1.127610 11.186075 5.097254 6 7 0 2.117643 10.906752 5.974739 7 7 0 2.737440 12.579367 4.591093 8 7 0 -0.487014 7.382615 6.488844 9 7 0 3.761071 4.252786 12.000357 10 6 0 3.055617 11.765430 5.631104 11 6 0 1.519811 12.182360 4.282822 12 6 0 -0.105033 10.428597 5.106129 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346580 8.331815 4.367058 15 6 0 -1.353535 7.107231 3.441432 16 6 0 -1.470723 7.876731 5.798017 17 6 0 -2.190358 7.236008 8.031302 18 6 0 -0.870746 7.018996 7.765151 19 6 0 2.981806 4.724013 11.286733 20 6 0 0.123779 6.437850 8.684454 21 6 0 -0.112255 6.381125 10.061845 22 6 0 0.818500 5.818560 10.917107 23 6 0 2.013409 5.306773 10.403153 24 6 0 2.264231 5.366835 9.030213 25 6 0 1.324735 5.928578 8.182374 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951941 28 6 0 1.265855 9.754698 0.644582 29 6 0 0.293960 10.539146 0.050134 30 6 0 -0.818774 10.888940 0.804417 31 6 0 -0.913279 10.444065 2.109440 32 1 0 4.001399 11.812061 6.152063 33 1 0 0.892605 12.581565 3.498828 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208154 8.960412 4.132009 36 1 0 -2.740281 7.011974 8.932401 37 1 0 -1.024515 6.795758 10.475518 38 1 0 0.629837 5.780409 11.983604 39 1 0 3.192059 4.971363 8.633553 40 1 0 1.514446 5.970913 7.117129 41 1 0 1.950687 8.702578 2.383673 42 1 0 0.410663 10.865267 -0.976103 43 1 0 -1.614030 11.500582 0.395481 44 1 0 -0.926982 11.085916 4.822158 45 1 0 -0.255365 10.104994 6.135541 46 1 0 -0.463344 6.500797 3.615253 47 1 0 -2.237221 6.493056 3.627215 48 1 0 -1.365151 7.414048 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467673 3.896757 5.601858 2.835726 0.000000 6 N 5.938919 5.197433 6.234834 3.090074 1.352097 7 N 7.652164 5.369786 5.653377 4.471225 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360027 9 N 9.344392 12.670956 13.203874 9.034391 10.132050 10 C 7.221312 5.873632 6.212348 4.052934 2.082753 11 C 6.630940 4.062575 5.230099 3.784500 1.345253 12 C 4.112746 3.000596 5.820745 2.422003 1.446810 13 C 4.043141 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847285 15 C 3.701180 3.808736 5.598841 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265462 17 C 1.719293 6.319327 9.539100 5.000849 5.934692 18 C 2.540949 6.332377 8.803700 4.101892 5.336258 19 C 8.190420 11.559210 12.303979 8.004872 9.138158 20 C 3.986013 7.618058 9.511221 4.779017 6.035007 21 C 4.702220 8.696659 10.859615 6.095009 7.019400 22 C 6.074579 9.922124 11.662235 6.981087 7.923159 23 C 6.760693 10.195617 11.255408 6.787126 7.968902 24 C 6.291610 9.297315 9.960369 5.634823 7.115028 25 C 4.977279 7.980014 9.017016 4.499794 6.099024 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679129 29 C 7.827368 3.614604 2.347897 4.942246 5.156249 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693622 32 H 7.999964 6.947753 6.874809 4.781474 3.124604 33 H 6.828901 3.470867 4.994504 4.266582 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190602 35 H 2.841473 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230848 10.617406 6.063929 6.862364 37 H 4.426256 8.698370 11.378478 6.592636 7.268579 38 H 6.772887 10.779856 12.707281 8.000711 8.768741 39 H 7.115425 9.743033 9.808319 5.821795 7.442446 40 H 4.917059 7.367703 8.013009 3.652517 5.606019 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123936 43 H 7.343925 2.553640 4.504882 5.758808 5.451805 44 H 4.190512 2.293795 6.123856 3.357491 2.075345 45 H 3.522618 3.816731 6.768172 2.733660 2.039459 46 H 4.200986 4.644611 5.473585 2.608430 5.165200 47 H 3.440685 4.394342 6.573728 3.932241 5.958819 48 H 4.593709 3.480176 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403498 0.000000 9 N 9.126018 11.192719 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874456 0.000000 11 C 2.201627 1.317294 5.650790 11.289896 2.085760 12 C 2.433804 3.601489 3.366870 10.030841 3.471661 13 C 3.305595 4.410697 2.974059 10.015587 4.294546 14 C 4.606058 5.896703 2.478266 10.049568 5.724235 15 C 5.736120 6.928352 3.180159 10.371222 6.777470 16 C 4.699855 6.424959 1.299644 8.886713 5.969724 17 C 6.021851 8.041748 2.302618 7.750647 7.334635 18 C 5.220220 7.349243 1.381459 6.858762 6.519135 19 C 8.196971 10.324626 6.490040 1.156965 9.031785 20 C 5.593669 7.829754 2.467054 5.385129 6.804537 21 C 6.492934 8.744604 3.729580 4.826003 7.658826 22 C 7.211413 9.455649 4.874439 3.504826 8.265094 23 C 7.140132 9.337821 5.087540 2.591577 8.097710 24 C 6.328356 8.482354 4.253384 3.507619 7.288502 25 C 5.503142 7.689345 2.874840 4.829183 6.601043 26 C 4.050944 4.386440 4.434769 11.359019 4.682195 27 C 4.430519 4.484116 5.200334 11.544811 4.808411 28 C 5.519361 5.071417 6.546352 12.862767 5.666719 29 C 6.209822 5.545575 7.213223 13.940839 6.346475 30 C 5.946014 5.462885 6.687083 13.797195 6.251084 31 C 4.933670 4.903658 5.360350 12.570272 5.468113 32 H 2.097515 2.150111 6.315003 9.560489 1.080776 33 H 3.230457 2.143937 6.154073 12.242249 3.145044 34 H 3.194351 4.962576 1.954998 8.166170 4.319755 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893220 8.935784 3.344482 7.700198 8.190625 37 H 6.857874 9.068015 4.065326 5.629714 8.050680 38 H 8.037377 10.262409 5.831536 3.484041 9.058650 39 H 6.591851 8.627276 4.893822 3.489341 7.429176 40 H 5.102098 7.179710 2.528535 5.643155 6.177370 41 H 4.216873 4.530031 4.953496 10.749826 4.598668 42 H 7.157493 6.272615 8.286140 14.944519 7.173651 43 H 6.738408 6.140214 7.440221 14.700184 7.020506 44 H 3.260411 3.963808 4.084831 10.963395 4.120343 45 H 2.509947 4.179081 2.754965 9.207397 3.738195 46 H 5.625043 6.938753 3.005942 9.654492 6.645533 47 H 6.629963 7.919563 3.470369 10.540770 7.734832 48 H 6.094972 6.952544 4.187811 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230689 4.806021 4.827237 3.916559 4.667307 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335335 8.959392 8.936854 8.923735 9.274894 20 C 7.370391 5.364962 5.292840 4.938518 5.488151 21 C 8.349556 6.398531 6.529768 6.144863 6.774797 22 C 9.219736 7.474812 7.595533 7.342149 7.890762 23 C 9.218232 7.666768 7.632421 7.541541 7.939995 24 C 8.339261 6.828856 6.607390 6.601066 6.881256 25 C 7.372540 5.635395 5.354635 5.241002 5.571255 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714726 3.580271 2.535294 3.621695 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657538 29 C 4.703032 5.072918 4.347160 5.118546 5.098351 30 C 4.386481 4.384754 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557418 3.121889 3.619736 32 H 3.128811 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338342 2.647762 1.931232 2.503916 3.102240 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154745 5.766992 5.886575 4.952447 5.664175 37 H 8.592937 6.547770 6.816093 6.306859 7.048661 38 H 10.053809 8.333387 8.555019 8.272101 8.869212 39 H 8.586254 7.286626 6.950384 7.077771 7.223744 40 H 6.827547 5.151482 4.641237 4.617598 4.798675 41 H 3.987645 3.823205 2.730369 3.865650 3.818622 42 H 5.533646 6.119654 5.429922 6.168926 6.062165 43 H 5.039564 5.061269 4.689257 5.087833 5.352309 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308129 6.777409 27 C 4.880026 7.248861 6.573118 10.557991 7.394238 28 C 6.129724 8.535388 7.921593 11.895700 8.771851 29 C 6.575767 8.987858 8.559759 12.934506 9.560390 30 C 5.868090 8.212978 7.964357 12.740866 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749541 7.925255 7.022345 8.811631 7.094440 33 H 5.745176 7.656563 7.228630 11.258657 8.076325 34 H 2.469006 4.220079 3.205841 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821475 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805951 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506937 8.764959 8.657317 13.625820 9.867032 44 H 3.398062 5.168802 5.020379 9.876394 6.133998 45 H 2.560503 3.945781 3.543686 8.122131 4.482036 46 H 2.769921 4.798396 4.201924 8.595210 5.103477 47 H 2.685973 4.466560 4.389349 9.435887 5.581491 48 H 3.436685 5.699908 5.408051 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082731 9.042483 7.942122 6.732808 27 C 8.717601 9.627888 9.390105 8.176947 7.091266 28 C 10.097774 11.009909 10.750470 9.516770 8.453459 29 C 10.848433 11.859602 11.726860 10.548771 9.404953 30 C 10.320830 11.430482 11.459389 10.376043 9.145166 31 C 8.966040 10.097988 10.185429 9.152701 7.891695 32 H 7.855165 8.292078 8.021387 7.269281 6.775106 33 H 9.084514 10.038655 10.092002 9.194015 8.147672 34 H 5.126732 6.014299 5.856830 4.743238 3.560506 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929187 4.245965 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709047 7.443251 6.458469 42 H 11.925488 12.926098 12.765309 11.566971 10.444334 43 H 11.040959 12.202754 12.315645 11.279289 10.015951 44 H 7.088946 8.242581 8.555226 7.784565 6.554342 45 H 5.413276 6.510766 6.810491 6.097347 4.912096 46 H 6.457255 7.444840 7.323633 6.168252 4.937940 47 H 6.777351 7.933152 8.086314 7.122066 5.809960 48 H 7.837640 8.941638 8.944144 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252514 7.258343 33 H 3.142398 3.628087 4.034503 4.052571 3.612982 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308602 8.324100 9.605186 10.027074 9.207995 37 H 8.336852 9.153571 10.518955 11.155265 10.503649 38 H 10.057951 10.648560 12.032162 12.851696 12.376178 39 H 8.168852 8.220425 9.508639 10.633638 10.601880 40 H 5.918536 6.160979 7.501513 8.502985 8.335540 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319329 3.650755 4.733169 5.439838 5.223306 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932199 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949123 4.921883 0.000000 35 H 2.822891 7.125382 4.809196 3.502664 0.000000 36 H 7.853024 8.730485 8.587311 5.259500 5.208006 37 H 9.127638 8.313565 9.264184 5.654058 6.806381 38 H 11.028600 9.041854 10.877325 7.036114 8.933877 39 H 9.453482 7.321747 9.464040 5.025920 8.083236 40 H 7.140020 6.421471 7.561713 2.777092 5.630790 41 H 3.363077 5.298592 4.172487 3.177008 4.518752 42 H 3.383904 8.037447 4.816944 6.932151 6.048097 43 H 2.131886 8.047876 4.133099 6.555889 4.557093 44 H 2.787652 5.156052 2.701678 3.637423 2.575941 45 H 4.093569 4.586326 3.795193 2.552127 3.022845 46 H 4.244911 7.387751 6.231202 2.675521 3.059591 47 H 4.434741 8.578289 6.847059 3.910612 2.518632 48 H 3.076737 7.890722 5.746370 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829821 10.121383 7.384035 5.482509 42 H 11.088496 12.237657 13.923283 11.611191 9.522260 43 H 9.710564 11.139571 13.116399 11.558331 9.249063 44 H 6.064581 7.097566 9.047563 8.299456 6.114794 45 H 4.854277 5.511627 7.327037 6.669255 4.602865 46 H 5.806704 6.889495 8.470142 6.394097 4.056546 47 H 5.354190 6.961432 8.863246 7.540295 5.150450 48 H 6.693279 8.112034 9.929972 8.103313 5.716663 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491729 6.394766 6.057133 4.763915 4.402878 47 H 4.895605 6.878811 5.992311 4.923309 4.823437 48 H 3.557415 5.140403 4.555964 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988837736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 -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 3.11D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000084 -0.000000496 -0.000000498 2 9 0.000000101 0.000000039 -0.000000039 3 9 0.000000630 0.000000858 0.000000378 4 8 0.000000126 0.000000199 0.000000109 5 7 -0.000000215 0.000000100 0.000000406 6 7 -0.000000353 0.000000142 0.000000468 7 7 -0.000000343 0.000000369 0.000000787 8 7 0.000000010 -0.000000207 -0.000000274 9 7 -0.000000386 -0.000000389 -0.000000014 10 6 -0.000000368 0.000000279 0.000000754 11 6 -0.000000234 0.000000282 0.000000577 12 6 -0.000000162 -0.000000001 0.000000166 13 6 0.000000116 0.000000086 0.000000013 14 6 0.000000148 -0.000000067 -0.000000246 15 6 0.000000442 0.000000045 -0.000000388 16 6 0.000000048 -0.000000233 -0.000000308 17 6 -0.000000258 -0.000000563 -0.000000440 18 6 -0.000000138 -0.000000380 -0.000000382 19 6 -0.000000448 -0.000000316 -0.000000166 20 6 -0.000000204 -0.000000395 -0.000000234 21 6 -0.000000376 -0.000000536 -0.000000272 22 6 -0.000000361 -0.000000575 -0.000000253 23 6 -0.000000269 -0.000000404 -0.000000102 24 6 -0.000000119 -0.000000240 -0.000000029 25 6 -0.000000087 -0.000000231 -0.000000193 26 6 0.000000226 0.000000287 0.000000095 27 6 0.000000373 0.000000501 0.000000200 28 6 0.000000518 0.000000647 0.000000243 29 6 0.000000491 0.000000614 0.000000240 30 6 0.000000363 0.000000400 0.000000105 31 6 0.000000246 0.000000236 0.000000057 32 1 -0.000000450 0.000000323 0.000000863 33 1 -0.000000187 0.000000277 0.000000536 34 1 0.000000073 0.000000088 0.000000017 35 1 0.000000134 -0.000000132 -0.000000291 36 1 -0.000000291 -0.000000728 -0.000000579 37 1 -0.000000468 -0.000000702 -0.000000390 38 1 -0.000000564 -0.000000695 -0.000000286 39 1 -0.000000052 -0.000000059 -0.000000031 40 1 0.000000045 -0.000000065 -0.000000148 41 1 0.000000392 0.000000526 0.000000234 42 1 0.000000599 0.000000740 0.000000277 43 1 0.000000350 0.000000361 0.000000077 44 1 -0.000000198 -0.000000058 0.000000119 45 1 -0.000000259 -0.000000146 0.000000103 46 1 0.000000459 0.000000124 -0.000000337 47 1 0.000000460 -0.000000073 -0.000000572 48 1 0.000000528 0.000000169 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.27D-12 DEPred=-9.86D-12 R= 2.30D-01 Trust test= 2.30D-01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.83594450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68572 0.31428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.267726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928286 6.666316 2 9 0 -2.012123 10.806869 2.820633 3 9 0 2.347923 9.408348 -0.072980 4 8 0 1.087458 8.426223 4.446919 5 7 0 1.127608 11.186077 5.097254 6 7 0 2.117641 10.906756 5.974739 7 7 0 2.737437 12.579371 4.591093 8 7 0 -0.487013 7.382615 6.488844 9 7 0 3.761069 4.252778 12.000355 10 6 0 3.055614 11.765435 5.631105 11 6 0 1.519809 12.182363 4.282822 12 6 0 -0.105033 10.428598 5.106128 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346578 8.331814 4.367059 15 6 0 -1.353533 7.107230 3.441434 16 6 0 -1.470722 7.876732 5.798017 17 6 0 -2.190356 7.236013 8.031304 18 6 0 -0.870745 7.018997 7.765152 19 6 0 2.981804 4.724007 11.286732 20 6 0 0.123780 6.437850 8.684454 21 6 0 -0.112253 6.381127 10.061846 22 6 0 0.818501 5.818560 10.917107 23 6 0 2.013408 5.306769 10.403153 24 6 0 2.264228 5.366828 9.030212 25 6 0 1.324733 5.928573 8.182373 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168250 9.311370 1.951941 28 6 0 1.265855 9.754698 0.644581 29 6 0 0.293960 10.539145 0.050134 30 6 0 -0.818775 10.888938 0.804416 31 6 0 -0.913279 10.444063 2.109439 32 1 0 4.001396 11.812068 6.152065 33 1 0 0.892602 12.581566 3.498827 34 1 0 0.947411 8.008158 5.317033 35 1 0 -2.208153 8.960410 4.132008 36 1 0 -2.740279 7.011981 8.932403 37 1 0 -1.024511 6.795764 10.475519 38 1 0 0.629839 5.780412 11.983605 39 1 0 3.192054 4.971353 8.633551 40 1 0 1.514443 5.970907 7.117128 41 1 0 1.950689 8.702580 2.383673 42 1 0 0.410662 10.865265 -0.976104 43 1 0 -1.614032 11.500579 0.395479 44 1 0 -0.926983 11.085916 4.822156 45 1 0 -0.255366 10.104996 6.135540 46 1 0 -0.463341 6.500797 3.615255 47 1 0 -2.237218 6.493055 3.627216 48 1 0 -1.365147 7.414046 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794041 0.000000 5 N 5.467669 3.896757 5.601857 2.835726 0.000000 6 N 5.938915 5.197433 6.234834 3.090074 1.352097 7 N 7.652160 5.369787 5.653379 4.471226 2.188382 8 N 2.551974 5.244735 7.429536 2.781643 4.360029 9 N 9.344392 12.670958 13.203875 9.034392 10.132056 10 C 7.221308 5.873633 6.212349 4.052934 2.082753 11 C 6.630936 4.062576 5.230100 3.784501 1.345253 12 C 4.112743 3.000595 5.820745 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437176 3.847285 15 C 3.701183 3.808735 5.598842 2.951132 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265461 17 C 1.719293 6.319326 9.539101 5.000848 5.934690 18 C 2.540948 6.332376 8.803700 4.101892 5.336258 19 C 8.190420 11.559211 12.303980 8.004873 9.138164 20 C 3.986013 7.618058 9.511222 4.779018 6.035009 21 C 4.702220 8.696659 10.859615 6.095009 7.019400 22 C 6.074579 9.922125 11.662235 6.981087 7.923161 23 C 6.760693 10.195618 11.255409 6.787128 7.968907 24 C 6.291609 9.297317 9.960371 5.634825 7.115035 25 C 4.977279 7.980015 9.017018 4.499797 6.099030 26 C 5.267772 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031680 4.679129 29 C 7.827367 3.614604 2.347897 4.942246 5.156250 30 C 6.911641 2.344343 3.604156 4.792339 4.722833 31 C 5.598156 1.358265 4.058460 3.679462 3.693622 32 H 7.999960 6.947753 6.874811 4.781475 3.124604 33 H 6.828898 3.470868 4.994505 4.266583 2.134850 34 H 4.147481 4.777409 5.742317 0.975443 3.190602 35 H 2.841473 2.273223 6.216141 3.353443 4.124632 36 H 2.455448 7.230846 10.617406 6.063928 6.862361 37 H 4.426256 8.698369 11.378477 6.592634 7.268576 38 H 6.772887 10.779856 12.707281 8.000710 8.768741 39 H 7.115425 9.743035 9.808322 5.821799 7.442455 40 H 4.917059 7.367705 8.013012 3.652521 5.606027 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123936 43 H 7.343923 2.553640 4.504882 5.758809 5.451806 44 H 4.190508 2.293795 6.123855 3.357491 2.075345 45 H 3.522614 3.816731 6.768172 2.733660 2.039459 46 H 4.200988 4.644611 5.473586 2.608430 5.165200 47 H 3.440689 4.394342 6.573728 3.932241 5.958819 48 H 4.593711 3.480176 4.883789 3.354578 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403500 0.000000 9 N 9.126025 11.192727 7.630127 0.000000 10 C 1.317273 1.358438 5.700442 9.874464 0.000000 11 C 2.201627 1.317294 5.650792 11.289902 2.085760 12 C 2.433804 3.601489 3.366871 10.030845 3.471661 13 C 3.305595 4.410698 2.974060 10.015589 4.294546 14 C 4.606058 5.896704 2.478266 10.049568 5.724235 15 C 5.736120 6.928353 3.180158 10.371219 6.777471 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021848 8.041746 2.302618 7.750646 7.334632 18 C 5.220220 7.349244 1.381459 6.858762 6.519135 19 C 8.196977 10.324633 6.490040 1.156965 9.031793 20 C 5.593671 7.829757 2.467054 5.385129 6.804539 21 C 6.492933 8.744604 3.729580 4.826003 7.658826 22 C 7.211415 9.455651 4.874439 3.504826 8.265096 23 C 7.140138 9.337826 5.087540 2.591577 8.097716 24 C 6.328365 8.482363 4.253384 3.507619 7.288511 25 C 5.503149 7.689352 2.874840 4.829183 6.601051 26 C 4.050944 4.386441 4.434769 11.359021 4.682195 27 C 4.430519 4.484117 5.200334 11.544812 4.808412 28 C 5.519362 5.071419 6.546352 12.862769 5.666720 29 C 6.209822 5.545577 7.213223 13.940841 6.346477 30 C 5.946014 5.462887 6.687083 13.797197 6.251085 31 C 4.933671 4.903660 5.360350 12.570273 5.468114 32 H 2.097515 2.150111 6.315005 9.560498 1.080776 33 H 3.230456 2.143937 6.154075 12.242255 3.145044 34 H 3.194352 4.962577 1.954999 8.166171 4.319756 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893217 8.935781 3.344482 7.700198 8.190621 37 H 6.857871 9.068011 4.065326 5.629714 8.050677 38 H 8.037377 10.262409 5.831536 3.484041 9.058650 39 H 6.591863 8.627287 4.893822 3.489340 7.429189 40 H 5.102108 7.179719 2.528535 5.643155 6.177381 41 H 4.216873 4.530032 4.953496 10.749827 4.598669 42 H 7.157493 6.272617 8.286140 14.944521 7.173652 43 H 6.738408 6.140216 7.440221 14.700186 7.020507 44 H 3.260411 3.963808 4.084833 10.963400 4.120343 45 H 2.509948 4.179081 2.754967 9.207402 3.738195 46 H 5.625043 6.938754 3.005940 9.654488 6.645534 47 H 6.629963 7.919564 3.470367 10.540766 7.734833 48 H 6.094972 6.952545 4.187809 11.337937 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230687 4.806019 4.827236 3.916559 4.667308 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335341 8.959396 8.936856 8.923735 9.274891 20 C 7.370393 5.364964 5.292841 4.938518 5.488150 21 C 8.349556 6.398531 6.529768 6.144863 6.774796 22 C 9.219738 7.474813 7.595533 7.342149 7.890760 23 C 9.218237 7.666772 7.632422 7.541541 7.939993 24 C 8.339268 6.828861 6.607392 6.601065 6.881252 25 C 7.372547 5.635400 5.354637 5.241001 5.571252 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580271 2.535294 3.621696 3.665543 28 C 4.381192 4.715812 3.805695 4.765107 4.657538 29 C 4.703033 5.072918 4.347159 5.118546 5.098351 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696647 3.103812 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221269 6.625650 7.626158 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338343 2.647763 1.931232 2.503915 3.102239 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154742 5.766990 5.886574 4.952447 5.664176 37 H 8.592934 6.547768 6.816092 6.306858 7.048661 38 H 10.053810 8.333388 8.555019 8.272101 8.869211 39 H 8.586264 7.286633 6.950388 7.077771 7.223740 40 H 6.827556 5.151489 4.641240 4.617598 4.798671 41 H 3.987646 3.823205 2.730369 3.865651 3.818623 42 H 5.533647 6.119654 5.429922 6.168926 6.062165 43 H 5.039566 5.061268 4.689257 5.087833 5.352309 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054645 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308130 6.777409 27 C 4.880027 7.248861 6.573119 10.557992 7.394238 28 C 6.129724 8.535388 7.921594 11.895701 8.771851 29 C 6.575767 8.987857 8.559759 12.934507 9.560391 30 C 5.868089 8.212977 7.964357 12.740868 9.099208 31 C 4.528526 6.854998 6.612108 11.494060 7.768916 32 H 6.749541 7.925252 7.022345 8.811639 7.094443 33 H 5.745176 7.656561 7.228630 11.258662 8.076327 34 H 2.469006 4.220078 3.205841 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821474 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305177 9.805952 6.940204 42 H 7.639349 10.053365 9.635628 13.953600 10.630648 43 H 6.506937 8.764958 8.657316 13.625822 9.867032 44 H 3.398061 5.168800 5.020380 9.876398 6.134000 45 H 2.560503 3.945779 3.543686 8.122136 4.482039 46 H 2.769921 4.798396 4.201922 8.595206 5.103475 47 H 2.685974 4.466562 4.389348 9.435884 5.581489 48 H 3.436685 5.699908 5.408050 10.257114 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040918 9.082732 9.042484 7.942124 6.732810 27 C 8.717601 9.627889 9.390106 8.176949 7.091268 28 C 10.097774 11.009909 10.750471 9.516772 8.453461 29 C 10.848433 11.859602 11.726861 10.548773 9.404955 30 C 10.320830 11.430482 11.459390 10.376045 9.145167 31 C 8.966040 10.097988 10.185430 9.152703 7.891697 32 H 7.855164 8.292079 8.021394 7.269291 6.775115 33 H 9.084514 10.038656 10.092007 9.194021 8.147678 34 H 5.126731 6.014299 5.856831 4.743241 3.560508 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929187 4.245965 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709048 7.443253 6.458471 42 H 11.925488 12.926098 12.765310 11.566973 10.444335 43 H 11.040959 12.202754 12.315646 11.279291 10.015952 44 H 7.088947 8.242583 8.555230 7.784570 6.554347 45 H 5.413276 6.510768 6.810495 6.097353 4.912101 46 H 6.457253 7.444838 7.323629 6.168247 4.937936 47 H 6.777350 7.933150 8.086310 7.122062 5.809956 48 H 7.837639 8.941636 8.944141 7.835774 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484468 7.252515 7.258344 33 H 3.142399 3.628088 4.034504 4.052573 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089310 36 H 7.308601 8.324100 9.605186 10.027074 9.207994 37 H 8.336851 9.153570 10.518954 11.155264 10.503648 38 H 10.057951 10.648560 12.032162 12.851696 12.376178 39 H 8.168855 8.220429 9.508642 10.633641 10.601883 40 H 5.918538 6.160982 7.501515 8.502987 8.335542 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319330 3.650757 4.733170 5.439839 5.223306 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949124 4.921884 0.000000 35 H 2.822890 7.125382 4.809196 3.502664 0.000000 36 H 7.853022 8.730481 8.587308 5.259499 5.208006 37 H 9.127637 8.313561 9.264181 5.654057 6.806381 38 H 11.028600 9.041854 10.877325 7.036113 8.933877 39 H 9.453484 7.321761 9.464049 5.025923 8.083236 40 H 7.140022 6.421483 7.561720 2.777096 5.630790 41 H 3.363077 5.298593 4.172488 3.177009 4.518752 42 H 3.383904 8.037449 4.816945 6.932151 6.048096 43 H 2.131886 8.047877 4.133100 6.555889 4.557092 44 H 2.787651 5.156052 2.701677 3.637423 2.575941 45 H 4.093569 4.586326 3.795193 2.552127 3.022845 46 H 4.244912 7.387752 6.231203 2.675520 3.059591 47 H 4.434741 8.578290 6.847060 3.910611 2.518632 48 H 3.076737 7.890722 5.746371 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829820 10.121383 7.384038 5.482512 42 H 11.088496 12.237656 13.923283 11.611193 9.522262 43 H 9.710562 11.139570 13.116399 11.558334 9.249064 44 H 6.064579 7.097564 9.047564 8.299463 6.114800 45 H 4.854274 5.511625 7.327037 6.669262 4.602872 46 H 5.806705 6.889494 8.470140 6.394092 4.056541 47 H 5.354192 6.961433 8.863245 7.540289 5.150445 48 H 6.693280 8.112034 9.929971 8.103309 5.716660 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491731 6.394767 6.057133 4.763915 4.402878 47 H 4.895606 6.878811 5.992310 4.923309 4.823437 48 H 3.557415 5.140403 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987886480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 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 1645. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000087 -0.000000539 -0.000000522 2 9 0.000000116 0.000000054 -0.000000059 3 9 0.000000633 0.000000842 0.000000364 4 8 0.000000128 0.000000187 0.000000089 5 7 -0.000000229 0.000000152 0.000000409 6 7 -0.000000341 0.000000146 0.000000566 7 7 -0.000000349 0.000000386 0.000000786 8 7 0.000000016 -0.000000163 -0.000000254 9 7 -0.000000341 -0.000000376 0.000000019 10 6 -0.000000379 0.000000216 0.000000665 11 6 -0.000000221 0.000000270 0.000000565 12 6 -0.000000185 -0.000000011 0.000000171 13 6 0.000000094 0.000000111 0.000000010 14 6 0.000000177 -0.000000038 -0.000000229 15 6 0.000000429 0.000000046 -0.000000382 16 6 0.000000015 -0.000000226 -0.000000336 17 6 -0.000000228 -0.000000587 -0.000000488 18 6 -0.000000154 -0.000000401 -0.000000295 19 6 -0.000000579 -0.000000268 -0.000000275 20 6 -0.000000201 -0.000000393 -0.000000283 21 6 -0.000000387 -0.000000608 -0.000000262 22 6 -0.000000301 -0.000000645 -0.000000282 23 6 -0.000000229 -0.000000412 -0.000000088 24 6 -0.000000129 -0.000000185 0.000000052 25 6 -0.000000037 -0.000000203 -0.000000156 26 6 0.000000254 0.000000275 0.000000089 27 6 0.000000367 0.000000479 0.000000204 28 6 0.000000510 0.000000644 0.000000262 29 6 0.000000506 0.000000618 0.000000222 30 6 0.000000360 0.000000418 0.000000119 31 6 0.000000216 0.000000246 0.000000070 32 1 -0.000000452 0.000000315 0.000000856 33 1 -0.000000179 0.000000283 0.000000544 34 1 0.000000076 0.000000085 0.000000013 35 1 0.000000137 -0.000000127 -0.000000288 36 1 -0.000000296 -0.000000738 -0.000000579 37 1 -0.000000497 -0.000000731 -0.000000385 38 1 -0.000000585 -0.000000715 -0.000000304 39 1 -0.000000055 -0.000000013 -0.000000028 40 1 0.000000058 -0.000000041 -0.000000146 41 1 0.000000384 0.000000518 0.000000229 42 1 0.000000600 0.000000744 0.000000276 43 1 0.000000353 0.000000372 0.000000082 44 1 -0.000000186 -0.000000064 0.000000133 45 1 -0.000000254 -0.000000140 0.000000106 46 1 0.000000465 0.000000122 -0.000000338 47 1 0.000000461 -0.000000073 -0.000000571 48 1 0.000000527 0.000000169 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000362 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 0.000000049 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= -5.87D-11 DEPred=-2.27D-12 R= 2.59D+01 Trust test= 2.59D+01 RLast= 9.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.40677226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 -0.00001 -0.00001 -3.11261 D5 1.22824 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00001 -0.00001 -0.88294 D7 -2.97945 0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 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0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.684643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973658 7.928260 6.666308 2 9 0 -2.012114 10.806894 2.820643 3 9 0 2.347906 9.408326 -0.072987 4 8 0 1.087448 8.426206 4.446911 5 7 0 1.127627 11.186058 5.097256 6 7 0 2.117665 10.906720 5.974730 7 7 0 2.737473 12.579327 4.591079 8 7 0 -0.487023 7.382622 6.488846 9 7 0 3.761091 4.252841 12.000366 10 6 0 3.055648 11.765386 5.631087 11 6 0 1.519835 12.182338 4.282820 12 6 0 -0.105021 10.428590 5.106134 13 6 0 -0.056476 9.192651 4.168624 14 6 0 -1.346590 8.331823 4.367061 15 6 0 -1.353563 7.107243 3.441430 16 6 0 -1.470733 7.876732 5.798018 17 6 0 -2.190372 7.235987 8.031295 18 6 0 -0.870756 7.018990 7.765150 19 6 0 2.981819 4.724056 11.286740 20 6 0 0.123774 6.437854 8.684454 21 6 0 -0.112294 6.381057 10.061838 22 6 0 0.818467 5.818505 10.917101 23 6 0 2.013417 5.306801 10.403159 24 6 0 2.264271 5.366932 9.030227 25 6 0 1.324769 5.928663 8.182386 26 6 0 0.058013 9.654068 2.719148 27 6 0 1.168238 9.311358 1.951938 28 6 0 1.265845 9.754688 0.644579 29 6 0 0.293958 10.539149 0.050137 30 6 0 -0.818770 10.888954 0.804424 31 6 0 -0.913276 10.444076 2.109445 32 1 0 4.001436 11.812003 6.152037 33 1 0 0.892627 12.581553 3.498832 34 1 0 0.947403 8.008146 5.317027 35 1 0 -2.208160 8.960429 4.132020 36 1 0 -2.740297 7.011948 8.932391 37 1 0 -1.024586 6.795624 10.475505 38 1 0 0.629776 5.780301 11.983591 39 1 0 3.192130 4.971526 8.633576 40 1 0 1.514508 5.971050 7.117148 41 1 0 1.950671 8.702556 2.383666 42 1 0 0.410661 10.865271 -0.976100 43 1 0 -1.614021 11.500606 0.395492 44 1 0 -0.926967 11.085917 4.822170 45 1 0 -0.255351 10.104985 6.135545 46 1 0 -0.463373 6.500803 3.615242 47 1 0 -2.237250 6.493072 3.627218 48 1 0 -1.365185 7.414062 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899004 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654703 4.233167 4.794038 0.000000 5 N 5.467698 3.896756 5.601859 2.835727 0.000000 6 N 5.938946 5.197433 6.234828 3.090069 1.352097 7 N 7.652191 5.369780 5.653364 4.471217 2.188382 8 N 2.551974 5.244736 7.429533 2.781640 4.360016 9 N 9.344395 12.670943 13.203862 9.034380 10.132007 10 C 7.221340 5.873629 6.212334 4.052925 2.082753 11 C 6.630964 4.062570 5.230095 3.784496 1.345253 12 C 4.112770 3.000598 5.820747 2.422003 1.446810 13 C 4.043150 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993377 5.875559 2.437176 3.847284 15 C 3.701164 3.808738 5.598838 2.951133 5.053197 16 C 1.736482 4.212328 7.169134 2.944775 4.265464 17 C 1.719293 6.319339 9.539099 5.000853 5.934708 18 C 2.540950 6.332382 8.803699 4.101893 5.336258 19 C 8.190423 11.559199 12.303969 8.004863 9.138120 20 C 3.986015 7.618058 9.511217 4.779015 6.034995 21 C 4.702219 8.696680 10.859632 6.095032 7.019438 22 C 6.074579 9.922138 11.662248 6.981104 7.923181 23 C 6.760696 10.195610 11.255400 6.787120 7.968870 24 C 6.291615 9.297289 9.960340 5.634790 7.114946 25 C 4.977285 7.979988 9.016987 4.499758 6.098943 26 C 5.267781 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648567 3.661854 28 C 7.587519 4.072763 1.343773 4.031677 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156249 30 C 6.911652 2.344343 3.604157 4.792338 4.722831 31 C 5.598170 1.358264 4.058460 3.679462 3.693621 32 H 7.999993 6.947749 6.874791 4.781464 3.124604 33 H 6.828924 3.470861 4.994507 4.266581 2.134851 34 H 4.147488 4.777411 5.742314 0.975443 3.190596 35 H 2.841475 2.273230 6.216143 3.353443 4.124631 36 H 2.455446 7.230859 10.617404 6.063933 6.862383 37 H 4.426254 8.698414 11.378515 6.592680 7.268666 38 H 6.772885 10.779881 12.707306 8.000739 8.768791 39 H 7.115432 9.742990 9.808270 5.821741 7.442321 40 H 4.917069 7.367660 8.012957 3.652443 5.605886 41 H 6.571878 4.508087 2.586707 2.253554 3.769450 42 H 8.859235 4.504276 2.586739 5.984657 6.123936 43 H 7.343937 2.553639 4.504883 5.758808 5.451803 44 H 4.190536 2.293798 6.123860 3.357491 2.075345 45 H 3.522646 3.816735 6.768172 2.733659 2.039459 46 H 4.200973 4.644610 5.473574 2.608428 5.165197 47 H 3.440658 4.394349 6.573726 3.932241 5.958819 48 H 4.593694 3.480177 4.883791 3.354585 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403486 0.000000 9 N 9.125965 11.192663 7.630128 0.000000 10 C 1.317273 1.358438 5.700428 9.874396 0.000000 11 C 2.201627 1.317294 5.650779 11.289848 2.085760 12 C 2.433804 3.601489 3.366859 10.030809 3.471661 13 C 3.305593 4.410691 2.974055 10.015574 4.294541 14 C 4.606057 5.896698 2.478267 10.049569 5.724231 15 C 5.736119 6.928345 3.180168 10.371242 6.777465 16 C 4.699858 6.424959 1.299644 8.886714 5.969726 17 C 6.021870 8.041767 2.302618 7.750651 7.334655 18 C 5.220221 7.349244 1.381460 6.858763 6.519137 19 C 8.196924 10.324576 6.490041 1.156965 9.031733 20 C 5.593655 7.829741 2.467054 5.385130 6.804523 21 C 6.492980 8.744651 3.729587 4.826003 7.658877 22 C 7.211441 9.455678 4.874444 3.504826 8.265126 23 C 7.140094 9.337781 5.087541 2.591576 8.097668 24 C 6.328255 8.482252 4.253380 3.507619 7.288390 25 C 5.503043 7.689249 2.874833 4.829183 6.600940 26 C 4.050941 4.386430 4.434766 11.359007 4.682186 27 C 4.430513 4.484104 5.200331 11.544798 4.808400 28 C 5.519355 5.071404 6.546350 12.862755 5.666706 29 C 6.209817 5.545561 7.213222 13.940827 6.346463 30 C 5.946010 5.462873 6.687082 13.797182 6.251074 31 C 4.933667 4.903649 5.360349 12.570259 5.468106 32 H 2.097515 2.150111 6.314991 9.560421 1.080776 33 H 3.230457 2.143936 6.154063 12.242206 3.145043 34 H 3.194342 4.962564 1.954998 8.166160 4.319743 35 H 5.088850 6.145440 3.317592 10.940942 6.150013 36 H 6.893244 8.935808 3.344482 7.700207 8.190651 37 H 6.857976 9.068119 4.065340 5.629711 8.050790 38 H 8.037438 10.262475 5.831543 3.484042 9.058720 39 H 6.591697 8.627116 4.893814 3.489341 7.429004 40 H 5.101937 7.179554 2.528522 5.643154 6.177201 41 H 4.216867 4.530020 4.953492 10.749814 4.598656 42 H 7.157487 6.272601 8.286139 14.944506 7.173638 43 H 6.738403 6.140202 7.440221 14.700171 7.020497 44 H 3.260413 3.963810 4.084820 10.963362 4.120345 45 H 2.509950 4.179084 2.754951 9.207362 3.738198 46 H 5.625038 6.938741 3.005955 9.654519 6.645523 47 H 6.629961 7.919557 3.470376 10.540793 7.734827 48 H 6.094974 6.952539 4.187819 11.337962 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801037 2.546401 1.563584 0.000000 15 C 5.892448 3.919368 2.561283 1.535070 0.000000 16 C 5.456883 2.975879 2.527190 1.506704 2.481803 17 C 7.230704 4.806034 4.827242 3.916558 4.667299 18 C 6.670960 4.391138 4.280520 3.673820 4.351487 19 C 10.335293 8.959363 8.936843 8.923736 9.274913 20 C 7.370378 5.364951 5.292837 4.938519 5.488160 21 C 8.349596 6.398560 6.529788 6.144872 6.774798 22 C 9.219759 7.474827 7.595546 7.342156 7.890767 23 C 9.218198 7.666744 7.632411 7.541543 7.940013 24 C 8.339173 6.828794 6.607357 6.601061 6.881283 25 C 7.372457 5.635333 5.354600 5.240996 5.571281 26 C 3.312724 2.514790 1.525449 2.537097 3.000093 27 C 3.714722 3.580272 2.535293 3.621694 3.665540 28 C 4.381186 4.715813 3.805695 4.765106 4.657536 29 C 4.703026 5.072920 4.347160 5.118547 5.098350 30 C 4.386474 4.384756 3.844005 4.417001 4.641244 31 C 3.696639 3.103814 2.557418 3.121891 3.619737 32 H 3.128812 4.457660 5.221263 6.625646 7.626150 33 H 1.080463 2.866002 3.582468 4.881406 5.917494 34 H 4.338334 2.647758 1.931231 2.503918 3.102246 35 H 4.929644 2.743645 2.164488 1.092105 2.154426 36 H 8.154764 5.767007 5.886581 4.952446 5.664164 37 H 8.593027 6.547838 6.816136 6.306875 7.048655 38 H 10.053863 8.333423 8.555044 8.272111 8.869212 39 H 8.586120 7.286536 6.950333 7.077763 7.223779 40 H 6.827411 5.151380 4.641174 4.617587 4.798715 41 H 3.987641 3.823205 2.730368 3.865648 3.818619 42 H 5.533640 6.119656 5.429923 6.168927 6.062164 43 H 5.039557 5.061270 4.689257 5.087836 5.352310 44 H 2.734937 1.090096 2.183880 2.822808 4.232999 45 H 3.301405 1.089498 2.177311 2.731747 4.177413 46 H 6.054636 4.216478 2.778100 2.167473 1.091062 47 H 6.849324 4.714010 3.512352 2.172935 1.092074 48 H 5.884426 4.246137 2.832752 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607517 5.701812 0.000000 20 C 3.597824 2.533556 1.473747 4.228170 0.000000 21 C 4.718322 3.028600 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198013 4.267216 1.434612 2.793559 24 C 5.540445 4.933059 3.762726 2.453572 2.418297 25 C 4.158728 3.753417 2.486610 3.719396 1.397762 26 C 3.869810 6.254698 5.767875 10.308118 6.777406 27 C 4.880025 7.248862 6.573117 10.557980 7.394234 28 C 6.129723 8.535388 7.921593 11.895689 8.771847 29 C 6.575769 8.987861 8.559761 12.934495 9.560388 30 C 5.868093 8.212985 7.964360 12.740856 9.099206 31 C 4.528530 6.855006 6.612111 11.494048 7.768915 32 H 6.749543 7.925277 7.022347 8.811572 7.094426 33 H 5.745178 7.656577 7.228630 11.258619 8.076314 34 H 2.469008 4.220084 3.205844 7.110667 3.805752 35 H 2.119846 4.263609 4.330990 9.801672 5.703154 36 H 3.490550 1.079160 2.204016 6.596971 2.931546 37 H 4.821486 2.743563 2.723890 4.582661 2.157450 38 H 6.860647 5.068817 4.645556 2.670836 3.401870 39 H 6.182467 5.870422 4.631772 2.672967 3.401105 40 H 3.779338 4.020182 2.684692 4.592765 2.146741 41 H 4.903651 7.155052 6.305174 9.805940 6.940199 42 H 7.639351 10.053369 9.635629 13.953588 10.630646 43 H 6.506941 8.764967 8.657320 13.625809 9.867031 44 H 3.398063 5.168813 5.020377 9.876364 6.133986 45 H 2.560506 3.945798 3.543685 8.122099 4.482023 46 H 2.769921 4.798390 4.201930 8.595236 5.103491 47 H 2.685969 4.466543 4.389348 9.435909 5.581498 48 H 3.436685 5.699900 5.408054 10.257137 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040938 9.082745 9.042475 7.942092 6.732777 27 C 8.717619 9.627902 9.390097 8.176916 7.091234 28 C 10.097792 11.009922 10.750462 9.516740 8.453430 29 C 10.848452 11.859616 11.726852 10.548743 9.404926 30 C 10.320850 11.430495 11.459381 10.376016 9.145139 31 C 8.966060 10.098001 10.185421 9.152673 7.891667 32 H 7.855220 8.292113 8.021341 7.269158 6.774995 33 H 9.084550 10.038676 10.091972 9.193937 8.147599 34 H 5.126753 6.014314 5.856824 4.743207 3.560469 35 H 6.797687 8.066565 8.396302 7.543759 6.170791 36 H 2.929177 4.245960 5.260084 5.268904 4.273263 37 H 1.084096 2.132278 3.383975 3.866079 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282481 9.078499 8.709038 7.443219 6.458436 42 H 11.925507 12.926112 12.765302 11.566943 10.444307 43 H 11.040978 12.202767 12.315637 11.279262 10.015925 44 H 7.088971 8.242593 8.555201 7.784506 6.554284 45 H 5.413305 6.510781 6.810463 6.097280 4.912027 46 H 6.457259 7.444850 7.323657 6.168288 4.937976 47 H 6.777338 7.933147 8.086332 7.122105 5.809999 48 H 7.837643 8.941646 8.944162 7.835803 6.553222 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656147 5.649873 6.484450 7.252499 7.258331 33 H 3.142397 3.628088 4.034503 4.052570 3.612978 34 H 3.201413 3.615377 4.998358 5.879889 5.637553 35 H 2.759145 4.034348 4.986160 5.041301 4.089316 36 H 7.308606 8.324100 9.605187 10.027078 9.208001 37 H 8.336893 9.153610 10.518994 11.155305 10.503690 38 H 10.057976 10.648585 12.032187 12.851721 12.376203 39 H 8.168803 8.220374 9.508590 10.633591 10.601834 40 H 5.918480 6.160921 7.501460 8.502936 8.335494 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955998 4.024026 45 H 3.460244 4.489879 5.708542 6.125556 5.417831 46 H 3.319323 3.650746 4.733159 5.439831 5.223301 47 H 4.010575 4.727223 5.639676 5.964332 5.413319 48 H 2.673701 3.195873 3.932202 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509083 0.000000 33 H 3.124178 4.158893 0.000000 34 H 4.436717 4.949110 4.921878 0.000000 35 H 2.822896 7.125379 4.809194 3.502665 0.000000 36 H 7.853031 8.730514 8.587328 5.259505 5.208004 37 H 9.127680 8.313684 9.264267 5.654099 6.806396 38 H 11.028625 9.041933 10.877374 7.036140 8.933883 39 H 9.453436 7.321553 9.463922 5.025869 8.083223 40 H 7.139971 6.421291 7.561594 2.777014 5.630776 41 H 3.363077 5.298576 4.172490 3.177005 4.518752 42 H 3.383904 8.037431 4.816942 6.932150 6.048101 43 H 2.131885 8.047865 4.133092 6.555889 4.557098 44 H 2.787655 5.156055 2.701679 3.637419 2.575939 45 H 4.093571 4.586330 3.795194 2.552121 3.022843 46 H 4.244907 7.387740 6.231196 2.675527 3.059592 47 H 4.434746 8.578283 6.847059 3.910615 2.518635 48 H 3.076739 7.890718 5.746370 3.774068 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317684 0.000000 38 H 4.710008 2.458073 0.000000 39 H 6.280630 4.949821 4.294459 0.000000 40 H 4.741513 4.290161 4.949889 2.472451 0.000000 41 H 8.230986 8.829858 10.121408 7.383981 5.482446 42 H 11.088499 12.237696 13.923309 11.611144 9.522213 43 H 9.710571 11.139612 13.116424 11.558287 9.249019 44 H 6.064595 7.097629 9.047595 8.299371 6.114703 45 H 4.854295 5.511701 7.327072 6.669160 4.602756 46 H 5.806696 6.889491 8.470146 6.394143 4.056600 47 H 5.354171 6.961402 8.863230 7.540350 5.150515 48 H 6.693269 8.112032 9.929975 8.103346 5.716698 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498832 0.000000 45 H 4.572738 7.183112 6.061514 1.771510 0.000000 46 H 3.491720 6.394758 6.057129 4.763913 4.402877 47 H 4.895602 6.878814 5.992317 4.923309 4.823436 48 H 3.557419 5.140405 4.555965 4.423723 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724190 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4996468820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 -0.000018 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 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 -0.000000461 -0.000000490 2 9 0.000000123 -0.000000005 0.000000127 3 9 0.000000475 0.000000924 0.000000506 4 8 -0.000000168 0.000000229 0.000000152 5 7 0.000000103 -0.000000385 0.000000453 6 7 -0.000000702 0.000000255 0.000000231 7 7 -0.000000381 0.000000397 0.000000769 8 7 0.000000281 -0.000000279 0.000000001 9 7 -0.000000428 -0.000000407 -0.000000016 10 6 -0.000000413 0.000000237 0.000000788 11 6 0.000000045 0.000000705 0.000000667 12 6 -0.000000300 0.000000098 0.000000399 13 6 0.000000614 0.000000030 -0.000000198 14 6 -0.000000057 -0.000000355 -0.000000307 15 6 0.000000773 0.000000097 -0.000000430 16 6 -0.000000163 -0.000000089 -0.000000390 17 6 -0.000000331 -0.000000722 -0.000000282 18 6 -0.000000201 -0.000000205 -0.000000672 19 6 -0.000000187 -0.000000396 -0.000000005 20 6 -0.000000156 -0.000000485 -0.000000033 21 6 -0.000000405 -0.000000388 -0.000000386 22 6 -0.000000382 -0.000000614 -0.000000178 23 6 -0.000000453 -0.000000331 -0.000000184 24 6 0.000000067 -0.000000267 -0.000000085 25 6 -0.000000372 -0.000000207 -0.000000204 26 6 0.000000056 0.000000386 0.000000140 27 6 0.000000263 0.000000628 0.000000157 28 6 0.000000776 0.000000539 0.000000003 29 6 0.000000412 0.000000645 0.000000426 30 6 0.000000347 0.000000409 -0.000000007 31 6 0.000000341 0.000000079 0.000000127 32 1 -0.000000488 0.000000323 0.000000856 33 1 -0.000000291 0.000000164 0.000000465 34 1 0.000000023 0.000000078 0.000000135 35 1 0.000000168 -0.000000141 -0.000000379 36 1 -0.000000259 -0.000000813 -0.000000552 37 1 -0.000000504 -0.000000681 -0.000000481 38 1 -0.000000533 -0.000000734 -0.000000301 39 1 -0.000000080 -0.000000062 -0.000000002 40 1 -0.000000001 -0.000000023 -0.000000214 41 1 0.000000399 0.000000509 0.000000194 42 1 0.000000607 0.000000741 0.000000235 43 1 0.000000391 0.000000348 0.000000040 44 1 -0.000000200 0.000000010 0.000000030 45 1 -0.000000219 -0.000000121 0.000000089 46 1 0.000000343 0.000000139 -0.000000362 47 1 0.000000360 -0.000000070 -0.000000544 48 1 0.000000514 0.000000270 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000924 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000100 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= 1.23D-11 DEPred=-2.68D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.81642422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36683 0.63317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.653076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973653 7.928260 6.666306 2 9 0 -2.012118 10.806884 2.820641 3 9 0 2.347911 9.408341 -0.072986 4 8 0 1.087452 8.426212 4.446913 5 7 0 1.127619 11.186063 5.097257 6 7 0 2.117653 10.906731 5.974739 7 7 0 2.737460 12.579342 4.591093 8 7 0 -0.487018 7.382618 6.488843 9 7 0 3.761084 4.252826 12.000365 10 6 0 3.055633 11.765402 5.631103 11 6 0 1.519827 12.182345 4.282825 12 6 0 -0.105027 10.428591 5.106132 13 6 0 -0.056474 9.192651 4.168623 14 6 0 -1.346585 8.331817 4.367058 15 6 0 -1.353550 7.107237 3.441427 16 6 0 -1.470729 7.876728 5.798015 17 6 0 -2.190367 7.235988 8.031294 18 6 0 -0.870751 7.018990 7.765148 19 6 0 2.981815 4.724044 11.286739 20 6 0 0.123777 6.437852 8.684453 21 6 0 -0.112270 6.381102 10.061841 22 6 0 0.818488 5.818547 10.917105 23 6 0 2.013414 5.306793 10.403157 24 6 0 2.264248 5.366878 9.030220 25 6 0 1.324749 5.928612 8.182379 26 6 0 0.058014 9.654069 2.719147 27 6 0 1.168242 9.311365 1.951938 28 6 0 1.265848 9.754696 0.644579 29 6 0 0.293957 10.539152 0.050137 30 6 0 -0.818773 10.888951 0.804423 31 6 0 -0.913278 10.444073 2.109444 32 1 0 4.001417 11.812025 6.152059 33 1 0 0.892622 12.581556 3.498833 34 1 0 0.947406 8.008150 5.317028 35 1 0 -2.208157 8.960420 4.132013 36 1 0 -2.740291 7.011948 8.932390 37 1 0 -1.024544 6.795709 10.475510 38 1 0 0.629814 5.780378 11.983600 39 1 0 3.192089 4.971433 8.633564 40 1 0 1.514471 5.970965 7.117136 41 1 0 1.950678 8.702567 2.383666 42 1 0 0.410659 10.865275 -0.976100 43 1 0 -1.614026 11.500600 0.395490 44 1 0 -0.926973 11.085915 4.822165 45 1 0 -0.255359 10.104986 6.135543 46 1 0 -0.463360 6.500799 3.615243 47 1 0 -2.237236 6.493065 3.627211 48 1 0 -1.365168 7.414057 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467689 3.896756 5.601859 2.835726 0.000000 6 N 5.938935 5.197433 6.234835 3.090072 1.352097 7 N 7.652182 5.369785 5.653373 4.471220 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360018 9 N 9.344393 12.670946 13.203871 9.034384 10.132019 10 C 7.221329 5.873632 6.212346 4.052929 2.082753 11 C 6.630957 4.062575 5.230097 3.784497 1.345253 12 C 4.112762 3.000595 5.820746 2.422003 1.446810 13 C 4.043147 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875559 2.437176 3.847284 15 C 3.701170 3.808737 5.598839 2.951133 5.053196 16 C 1.736481 4.212324 7.169135 2.944775 4.265463 17 C 1.719293 6.319333 9.539100 5.000851 5.934702 18 C 2.540949 6.332378 8.803700 4.101892 5.336256 19 C 8.190421 11.559201 12.303976 8.004866 9.138130 20 C 3.986013 7.618056 9.511221 4.779016 6.034996 21 C 4.702219 8.696663 10.859622 6.095017 7.019406 22 C 6.074579 9.922125 11.662241 6.981092 7.923157 23 C 6.760694 10.195610 11.255406 6.787122 7.968878 24 C 6.291611 9.297303 9.960360 5.634809 7.114986 25 C 4.977281 7.980003 9.017007 4.499780 6.098985 26 C 5.267778 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648569 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156250 30 C 6.911648 2.344343 3.604157 4.792339 4.722832 31 C 5.598165 1.358265 4.058460 3.679462 3.693622 32 H 7.999980 6.947752 6.874807 4.781469 3.124604 33 H 6.828918 3.470867 4.994502 4.266579 2.134850 34 H 4.147486 4.777410 5.742317 0.975443 3.190596 35 H 2.841474 2.273226 6.216141 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063932 6.862377 37 H 4.426255 8.698381 11.378491 6.592651 7.268605 38 H 6.772886 10.779860 12.707291 8.000720 8.768748 39 H 7.115427 9.743015 9.808303 5.821774 7.442387 40 H 4.917063 7.367687 8.012992 3.652489 5.605962 41 H 6.571879 4.508087 2.586707 2.253556 3.769450 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343932 2.553640 4.504883 5.758808 5.451805 44 H 4.190530 2.293794 6.123857 3.357491 2.075345 45 H 3.522636 3.816731 6.768173 2.733660 2.039459 46 H 4.200977 4.644610 5.473580 2.608430 5.165199 47 H 3.440668 4.394345 6.573726 3.932241 5.958819 48 H 4.593700 3.480176 4.883788 3.354581 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403488 0.000000 9 N 9.125979 11.192676 7.630127 0.000000 10 C 1.317273 1.358438 5.700429 9.874410 0.000000 11 C 2.201627 1.317294 5.650781 11.289860 2.085760 12 C 2.433804 3.601489 3.366862 10.030819 3.471661 13 C 3.305595 4.410694 2.974056 10.015578 4.294544 14 C 4.606058 5.896701 2.478267 10.049569 5.724233 15 C 5.736120 6.928349 3.180166 10.371237 6.777468 16 C 4.699855 6.424959 1.299644 8.886713 5.969724 17 C 6.021860 8.041759 2.302618 7.750648 7.334645 18 C 5.220216 7.349240 1.381460 6.858762 6.519132 19 C 8.196935 10.324587 6.490040 1.156965 9.031744 20 C 5.593655 7.829741 2.467054 5.385129 6.804522 21 C 6.492941 8.744611 3.729582 4.826003 7.658834 22 C 7.211410 9.455646 4.874440 3.504826 8.265091 23 C 7.140102 9.337789 5.087540 2.591576 8.097676 24 C 6.328304 8.482300 4.253383 3.507619 7.288443 25 C 5.503094 7.689297 2.874838 4.829183 6.600991 26 C 4.050944 4.386437 4.434767 11.359012 4.682193 27 C 4.430519 4.484112 5.200332 11.544805 4.808409 28 C 5.519362 5.071413 6.546351 12.862762 5.666717 29 C 6.209822 5.545571 7.213222 13.940833 6.346473 30 C 5.946014 5.462882 6.687082 13.797187 6.251082 31 C 4.933670 4.903656 5.360349 12.570263 5.468112 32 H 2.097514 2.150111 6.314992 9.560436 1.080776 33 H 3.230457 2.143937 6.154065 12.242217 3.145044 34 H 3.194344 4.962567 1.954997 8.166164 4.319746 35 H 5.088850 6.145444 3.317593 10.940943 6.150015 36 H 6.893233 8.935799 3.344482 7.700201 8.190639 37 H 6.857904 9.068045 4.065330 5.629713 8.050713 38 H 8.037386 10.262419 5.831538 3.484041 9.058661 39 H 6.591778 8.627198 4.893820 3.489341 7.429093 40 H 5.102028 7.179641 2.528532 5.643155 6.177296 41 H 4.216874 4.530027 4.953494 10.749821 4.598666 42 H 7.157493 6.272611 8.286139 14.944513 7.173649 43 H 6.738407 6.140212 7.440220 14.700175 7.020504 44 H 3.260411 3.963810 4.084824 10.963373 4.120344 45 H 2.509948 4.179082 2.754954 9.207374 3.738196 46 H 5.625041 6.938747 3.005952 9.654511 6.645528 47 H 6.629962 7.919561 3.470376 10.540789 7.734830 48 H 6.094973 6.952541 4.187817 11.337956 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527190 1.506703 2.481804 17 C 7.230699 4.806030 4.827241 3.916559 4.667303 18 C 6.670958 4.391137 4.280519 3.673820 4.351487 19 C 10.335303 8.959372 8.936847 8.923736 9.274907 20 C 7.370380 5.364954 5.292838 4.938519 5.488159 21 C 8.349563 6.398537 6.529773 6.144866 6.774801 22 C 9.219733 7.474810 7.595535 7.342151 7.890768 23 C 9.218206 7.666752 7.632414 7.541542 7.940008 24 C 8.339216 6.828826 6.607376 6.601065 6.881273 25 C 7.372500 5.635367 5.354621 5.241001 5.571271 26 C 3.312728 2.514789 1.525449 2.537097 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765106 4.657536 29 C 4.703030 5.072919 4.347160 5.118546 5.098350 30 C 4.386479 4.384754 3.844005 4.417000 4.641243 31 C 3.696644 3.103812 2.557418 3.121890 3.619736 32 H 3.128811 4.457660 5.221266 6.625647 7.626154 33 H 1.080463 2.866003 3.582468 4.881407 5.917495 34 H 4.338335 2.647759 1.931231 2.503917 3.102244 35 H 4.929647 2.743646 2.164488 1.092105 2.154425 36 H 8.154758 5.767003 5.886579 4.952447 5.664168 37 H 8.592964 6.547790 6.816107 6.306863 7.048660 38 H 10.053817 8.333393 8.555025 8.272104 8.869216 39 H 8.586190 7.286585 6.950363 7.077770 7.223765 40 H 6.827488 5.151441 4.641213 4.617596 4.798697 41 H 3.987643 3.823206 2.730369 3.865649 3.818620 42 H 5.533644 6.119655 5.429922 6.168926 6.062164 43 H 5.039562 5.061268 4.689257 5.087834 5.352310 44 H 2.734937 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054640 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434612 2.793558 24 C 5.540447 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767874 10.308122 6.777407 27 C 4.880026 7.248862 6.573118 10.557986 7.394237 28 C 6.129724 8.535388 7.921593 11.895695 8.771850 29 C 6.575768 8.987860 8.559760 12.934500 9.560389 30 C 5.868091 8.212982 7.964358 12.740859 9.099206 31 C 4.528528 6.855003 6.612109 11.494051 7.768914 32 H 6.749540 7.925265 7.022341 8.811584 7.094424 33 H 5.745178 7.656573 7.228629 11.258628 8.076316 34 H 2.469007 4.220082 3.205843 7.110669 3.805752 35 H 2.119846 4.263610 4.330990 9.801673 5.703154 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821477 2.743571 2.723889 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870415 4.631772 2.672967 3.401105 40 H 3.779342 4.020173 2.684690 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805947 6.940203 42 H 7.639350 10.053368 9.635629 13.953594 10.630647 43 H 6.506939 8.764963 8.657317 13.625813 9.867030 44 H 3.398064 5.168811 5.020378 9.876374 6.133991 45 H 2.560505 3.945792 3.543684 8.122109 4.482026 46 H 2.769921 4.798392 4.201928 8.595228 5.103487 47 H 2.685972 4.466551 4.389351 9.435905 5.581499 48 H 3.436685 5.699903 5.408054 10.257131 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082734 9.042478 7.942110 6.732796 27 C 8.717607 9.627893 9.390102 8.176935 7.091255 28 C 10.097780 11.009913 10.750467 9.516760 8.453449 29 C 10.848439 11.859606 11.726856 10.548761 9.404944 30 C 10.320835 11.430484 11.459384 10.376032 9.145156 31 C 8.966045 10.097989 10.185423 9.152689 7.891684 32 H 7.855173 8.292074 8.021349 7.269215 6.775050 33 H 9.084520 10.038653 10.091979 9.193975 8.147637 34 H 5.126739 6.014303 5.856826 4.743225 3.560491 35 H 6.797682 8.066561 8.396302 7.543764 6.170797 36 H 2.929184 4.245964 5.260078 5.268894 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078491 8.709044 7.443240 6.458458 42 H 11.925494 12.926102 12.765306 11.566961 10.444325 43 H 11.040963 12.202755 12.315639 11.279278 10.015941 44 H 7.088950 8.242579 8.555210 7.784537 6.554316 45 H 5.413280 6.510764 6.810471 6.097314 4.912064 46 H 6.457261 7.444850 7.323650 6.168274 4.937961 47 H 6.777351 7.933157 8.086329 7.122090 5.809982 48 H 7.837644 8.941645 8.944156 7.835794 6.553213 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656154 5.649885 6.484464 7.252511 7.258341 33 H 3.142397 3.628085 4.034500 4.052569 3.612980 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759143 4.034347 4.986159 5.041298 4.089313 36 H 7.308605 8.324101 9.605187 10.027076 9.207999 37 H 8.336865 9.153584 10.518968 11.155278 10.503661 38 H 10.057958 10.648568 12.032170 12.851703 12.376183 39 H 8.168833 8.220407 9.508622 10.633621 10.601863 40 H 5.918516 6.160959 7.501495 8.502968 8.335524 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902328 4.955993 4.024022 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650751 4.733164 5.439835 5.223304 47 H 4.010574 4.727223 5.639675 5.964329 5.413316 48 H 2.673697 3.195869 3.932199 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949113 4.921877 0.000000 35 H 2.822893 7.125381 4.809197 3.502664 0.000000 36 H 7.853028 8.730499 8.587324 5.259503 5.208006 37 H 9.127650 8.313599 9.264209 5.654072 6.806384 38 H 11.028605 9.041866 10.877332 7.036122 8.933877 39 H 9.453463 7.321652 9.463984 5.025899 8.083232 40 H 7.140003 6.421391 7.561662 2.777062 5.630786 41 H 3.363077 5.298589 4.172485 3.177008 4.518751 42 H 3.383904 8.037445 4.816942 6.932151 6.048098 43 H 2.131886 8.047874 4.133097 6.555889 4.557095 44 H 2.787652 5.156053 2.701680 3.637420 2.575941 45 H 4.093569 4.586327 3.795194 2.552123 3.022844 46 H 4.244910 7.387746 6.231199 2.675526 3.059591 47 H 4.434743 8.578286 6.847059 3.910616 2.518633 48 H 3.076738 7.890720 5.746369 3.774064 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317707 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741497 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829835 10.121393 7.384016 5.482487 42 H 11.088498 12.237669 13.923290 11.611175 9.522245 43 H 9.710568 11.139582 13.116404 11.558315 9.249048 44 H 6.064593 7.097584 9.047567 8.299418 6.114758 45 H 4.854290 5.511649 7.327042 6.669211 4.602820 46 H 5.806698 6.889497 8.470150 6.394124 4.056575 47 H 5.354179 6.961424 8.863246 7.540326 5.150483 48 H 6.693273 8.112035 9.929977 8.103334 5.716683 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061511 1.771511 0.000000 46 H 3.491724 6.394762 6.057131 4.763915 4.402878 47 H 4.895603 6.878811 5.992313 4.923310 4.823437 48 H 3.557415 5.140403 4.555964 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4993352262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2605 2487. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000513 -0.000000474 2 9 0.000000005 0.000000061 0.000000047 3 9 0.000000585 0.000000875 0.000000420 4 8 -0.000000002 0.000000210 0.000000127 5 7 -0.000000144 0.000000033 0.000000286 6 7 -0.000000452 0.000000122 0.000000494 7 7 -0.000000514 0.000000358 0.000000738 8 7 0.000000010 -0.000000171 -0.000000361 9 7 -0.000000466 -0.000000358 -0.000000078 10 6 -0.000000299 0.000000276 0.000000753 11 6 -0.000000114 0.000000427 0.000000619 12 6 -0.000000205 0.000000025 0.000000259 13 6 0.000000298 0.000000038 -0.000000003 14 6 0.000000094 -0.000000143 -0.000000231 15 6 0.000000540 0.000000069 -0.000000383 16 6 0.000000112 -0.000000250 -0.000000237 17 6 -0.000000421 -0.000000557 -0.000000348 18 6 -0.000000152 -0.000000308 -0.000000596 19 6 -0.000000210 -0.000000431 0.000000013 20 6 -0.000000172 -0.000000452 -0.000000022 21 6 -0.000000355 -0.000000543 -0.000000212 22 6 -0.000000507 -0.000000544 -0.000000289 23 6 -0.000000387 -0.000000359 -0.000000074 24 6 -0.000000019 -0.000000227 -0.000000094 25 6 -0.000000143 -0.000000191 -0.000000302 26 6 0.000000133 0.000000338 0.000000149 27 6 0.000000367 0.000000535 0.000000148 28 6 0.000000518 0.000000670 0.000000142 29 6 0.000000459 0.000000601 0.000000351 30 6 0.000000392 0.000000376 0.000000088 31 6 0.000000429 0.000000173 -0.000000098 32 1 -0.000000448 0.000000316 0.000000871 33 1 -0.000000185 0.000000212 0.000000556 34 1 0.000000067 0.000000102 0.000000019 35 1 0.000000135 -0.000000138 -0.000000322 36 1 -0.000000271 -0.000000758 -0.000000572 37 1 -0.000000476 -0.000000746 -0.000000443 38 1 -0.000000557 -0.000000755 -0.000000301 39 1 -0.000000003 -0.000000038 -0.000000029 40 1 0.000000047 -0.000000014 -0.000000170 41 1 0.000000398 0.000000513 0.000000240 42 1 0.000000600 0.000000731 0.000000290 43 1 0.000000370 0.000000351 0.000000078 44 1 -0.000000182 -0.000000042 0.000000098 45 1 -0.000000257 -0.000000121 0.000000106 46 1 0.000000426 0.000000129 -0.000000347 47 1 0.000000430 -0.000000078 -0.000000567 48 1 0.000000525 0.000000195 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000045 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 DE= 2.64D-11 DEPred=-3.65D-11 R=-7.22D-01 Trust test=-7.22D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.96797662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74719 0.25281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 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-0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13799 -0.00000 -0.00000 0.00000 0.00000 -3.13799 D108 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00386 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.984841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928272 6.666313 2 9 0 -2.012119 10.806881 2.820637 3 9 0 2.347914 9.408335 -0.072984 4 8 0 1.087453 8.426215 4.446916 5 7 0 1.127619 11.186069 5.097253 6 7 0 2.117653 10.906740 5.974734 7 7 0 2.737456 12.579350 4.591085 8 7 0 -0.487018 7.382621 6.488846 9 7 0 3.761080 4.252808 12.000360 10 6 0 3.055632 11.765413 5.631096 11 6 0 1.519824 12.182351 4.282819 12 6 0 -0.105027 10.428596 5.106130 13 6 0 -0.056474 9.192654 4.168624 14 6 0 -1.346585 8.331820 4.367061 15 6 0 -1.353549 7.107238 3.441433 16 6 0 -1.470728 7.876733 5.798019 17 6 0 -2.190365 7.235998 8.031299 18 6 0 -0.870751 7.018994 7.765152 19 6 0 2.981812 4.724030 11.286736 20 6 0 0.123777 6.437852 8.684455 21 6 0 -0.112274 6.381089 10.061842 22 6 0 0.818483 5.818529 10.917104 23 6 0 2.013413 5.306784 10.403156 24 6 0 2.264251 5.366882 9.030219 25 6 0 1.324752 5.928620 8.182380 26 6 0 0.058015 9.654068 2.719148 27 6 0 1.168244 9.311363 1.951940 28 6 0 1.265850 9.754691 0.644580 29 6 0 0.293959 10.539144 0.050135 30 6 0 -0.818772 10.888944 0.804419 31 6 0 -0.913278 10.444069 2.109442 32 1 0 4.001416 11.812038 6.152052 33 1 0 0.892617 12.581560 3.498827 34 1 0 0.947407 8.008154 5.317032 35 1 0 -2.208157 8.960422 4.132016 36 1 0 -2.740289 7.011959 8.932396 37 1 0 -1.024551 6.795688 10.475512 38 1 0 0.629806 5.780350 11.983597 39 1 0 3.192094 4.971444 8.633564 40 1 0 1.514477 5.970983 7.117139 41 1 0 1.950680 8.702568 2.383670 42 1 0 0.410661 10.865265 -0.976102 43 1 0 -1.614026 11.500590 0.395484 44 1 0 -0.926973 11.085919 4.822161 45 1 0 -0.255359 10.104994 6.135542 46 1 0 -0.463359 6.500801 3.615249 47 1 0 -2.237236 6.493066 3.627218 48 1 0 -1.365167 7.414056 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467687 3.896757 5.601858 2.835726 0.000000 6 N 5.938933 5.197434 6.234832 3.090072 1.352097 7 N 7.652179 5.369786 5.653372 4.471222 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360023 9 N 9.344393 12.670951 13.203868 9.034386 10.132034 10 C 7.221327 5.873632 6.212343 4.052931 2.082753 11 C 6.630954 4.062575 5.230097 3.784499 1.345253 12 C 4.112760 3.000596 5.820745 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847285 15 C 3.701172 3.808734 5.598840 2.951133 5.053197 16 C 1.736481 4.212324 7.169135 2.944774 4.265464 17 C 1.719293 6.319334 9.539100 5.000851 5.934703 18 C 2.540949 6.332380 8.803699 4.101892 5.336261 19 C 8.190422 11.559206 12.303974 8.004867 9.138144 20 C 3.986014 7.618059 9.511219 4.779016 6.035005 21 C 4.702219 8.696671 10.859624 6.095021 7.019424 22 C 6.074579 9.922133 11.662242 6.981096 7.923175 23 C 6.760695 10.195614 11.255404 6.787123 7.968891 24 C 6.291612 9.297302 9.960354 5.634806 7.114991 25 C 4.977281 7.980001 9.017001 4.499776 6.098986 26 C 5.267778 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648569 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827371 3.614604 2.347897 4.942245 5.156249 30 C 6.911647 2.344343 3.604156 4.792339 4.722832 31 C 5.598164 1.358265 4.058460 3.679462 3.693622 32 H 7.999978 6.947752 6.874804 4.781471 3.124604 33 H 6.828915 3.470867 4.994505 4.266582 2.134850 34 H 4.147485 4.777410 5.742316 0.975443 3.190599 35 H 2.841474 2.273226 6.216143 3.353443 4.124631 36 H 2.455447 7.230855 10.617406 6.063931 6.862378 37 H 4.426255 8.698394 11.378497 6.592658 7.268627 38 H 6.772886 10.779871 12.707294 8.000726 8.768772 39 H 7.115428 9.743011 9.808293 5.821768 7.442387 40 H 4.917064 7.367680 8.012981 3.652479 5.605954 41 H 6.571879 4.508087 2.586707 2.253556 3.769448 42 H 8.859233 4.504276 2.586739 5.984659 6.123936 43 H 7.343931 2.553640 4.504882 5.758808 5.451805 44 H 4.190527 2.293796 6.123856 3.357491 2.075344 45 H 3.522633 3.816732 6.768172 2.733660 2.039459 46 H 4.200979 4.644608 5.473580 2.608430 5.165199 47 H 3.440671 4.394343 6.573727 3.932242 5.958819 48 H 4.593702 3.480173 4.883790 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403493 0.000000 9 N 9.125997 11.192697 7.630128 0.000000 10 C 1.317273 1.358438 5.700435 9.874432 0.000000 11 C 2.201627 1.317294 5.650786 11.289877 2.085760 12 C 2.433804 3.601489 3.366866 10.030830 3.471661 13 C 3.305594 4.410695 2.974057 10.015581 4.294545 14 C 4.606058 5.896702 2.478267 10.049569 5.724234 15 C 5.736121 6.928350 3.180163 10.371231 6.777469 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021863 8.041761 2.302618 7.750649 7.334648 18 C 5.220223 7.349246 1.381460 6.858763 6.519138 19 C 8.196953 10.324606 6.490041 1.156965 9.031765 20 C 5.593666 7.829751 2.467054 5.385129 6.804534 21 C 6.492961 8.744632 3.729584 4.826003 7.658856 22 C 7.211432 9.455669 4.874441 3.504826 8.265115 23 C 7.140118 9.337806 5.087540 2.591576 8.097694 24 C 6.328310 8.482307 4.253382 3.507619 7.288451 25 C 5.503096 7.689300 2.874836 4.829183 6.600995 26 C 4.050943 4.386437 4.434767 11.359014 4.682192 27 C 4.430517 4.484111 5.200332 11.544805 4.808407 28 C 5.519359 5.071413 6.546351 12.862761 5.666715 29 C 6.209821 5.545571 7.213222 13.940834 6.346472 30 C 5.946013 5.462882 6.687082 13.797189 6.251081 31 C 4.933670 4.903656 5.360349 12.570266 5.468112 32 H 2.097515 2.150111 6.314998 9.560462 1.080776 33 H 3.230457 2.143937 6.154069 12.242232 3.145044 34 H 3.194347 4.962571 1.954997 8.166166 4.319750 35 H 5.088850 6.145443 3.317593 10.940944 6.150015 36 H 6.893235 8.935800 3.344482 7.700202 8.190641 37 H 6.857929 9.068071 4.065333 5.629712 8.050740 38 H 8.037413 10.262448 5.831540 3.484041 9.058691 39 H 6.591778 8.627199 4.893818 3.489341 7.429095 40 H 5.102020 7.179634 2.528529 5.643155 6.177289 41 H 4.216870 4.530027 4.953494 10.749820 4.598664 42 H 7.157491 6.272611 8.286139 14.944513 7.173647 43 H 6.738407 6.140211 7.440220 14.700179 7.020504 44 H 3.260412 3.963809 4.084828 10.963384 4.120344 45 H 2.509949 4.179082 2.754960 9.207386 3.738197 46 H 5.625042 6.938749 3.005948 9.654504 6.645530 47 H 6.629963 7.919562 3.470373 10.540781 7.734831 48 H 6.094973 6.952542 4.187815 11.337950 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230700 4.806031 4.827241 3.916559 4.667302 18 C 6.670963 4.391141 4.280520 3.673819 4.351485 19 C 10.335319 8.959382 8.936850 8.923736 9.274902 20 C 7.370388 5.364960 5.292839 4.938519 5.488155 21 C 8.349581 6.398550 6.529780 6.144868 6.774797 22 C 9.219753 7.474824 7.595541 7.342153 7.890763 23 C 9.218220 7.666761 7.632417 7.541542 7.940003 24 C 8.339221 6.828829 6.607374 6.601063 6.881268 25 C 7.372502 5.635367 5.354618 5.240999 5.571267 26 C 3.312728 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657536 29 C 4.703030 5.072919 4.347160 5.118546 5.098349 30 C 4.386479 4.384754 3.844005 4.416999 4.641242 31 C 3.696645 3.103813 2.557418 3.121890 3.619735 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338338 2.647760 1.931231 2.503917 3.102244 35 H 4.929646 2.743645 2.164489 1.092105 2.154425 36 H 8.154759 5.767003 5.886579 4.952447 5.664168 37 H 8.592987 6.547809 6.816116 6.306867 7.048657 38 H 10.053842 8.333410 8.555034 8.272106 8.869211 39 H 8.586190 7.286584 6.950359 7.077767 7.223760 40 H 6.827481 5.151433 4.641205 4.617592 4.798694 41 H 3.987643 3.823205 2.730369 3.865650 3.818622 42 H 5.533644 6.119654 5.429922 6.168926 6.062163 43 H 5.039563 5.061269 4.689257 5.087834 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717469 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933056 3.762726 2.453572 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308124 6.777408 27 C 4.880026 7.248862 6.573118 10.557986 7.394237 28 C 6.129724 8.535389 7.921593 11.895695 8.771849 29 C 6.575768 8.987860 8.559760 12.934501 9.560390 30 C 5.868091 8.212982 7.964359 12.740862 9.099208 31 C 4.528528 6.855003 6.612110 11.494055 7.768916 32 H 6.749542 7.925268 7.022348 8.811607 7.094437 33 H 5.745178 7.656573 7.228633 11.258642 8.076323 34 H 2.469007 4.220081 3.205842 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204016 6.596967 2.931544 37 H 4.821480 2.743569 2.723889 4.582662 2.157449 38 H 6.860645 5.068820 4.645556 2.670836 3.401869 39 H 6.182470 5.870417 4.631772 2.672967 3.401105 40 H 3.779340 4.020175 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305175 9.805945 6.940202 42 H 7.639350 10.053368 9.635629 13.953594 10.630647 43 H 6.506939 8.764964 8.657318 13.625816 9.867032 44 H 3.398064 5.168813 5.020382 9.876384 6.133997 45 H 2.560506 3.945793 3.543689 8.122121 4.482035 46 H 2.769921 4.798391 4.201926 8.595221 5.103483 47 H 2.685972 4.466551 4.389348 9.435897 5.581494 48 H 3.436685 5.699903 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082739 9.042479 7.942107 6.732792 27 C 8.717611 9.627896 9.390101 8.176931 7.091250 28 C 10.097784 11.009916 10.750466 9.516755 8.453444 29 C 10.848444 11.859610 11.726856 10.548757 9.404939 30 C 10.320841 11.430490 11.459386 10.376029 9.145152 31 C 8.966052 10.097996 10.185426 9.152687 7.891681 32 H 7.855197 8.292100 8.021369 7.269224 6.775055 33 H 9.084537 10.038670 10.091991 9.193979 8.147638 34 H 5.126743 6.014307 5.856827 4.743223 3.560488 35 H 6.797685 8.066564 8.396303 7.543763 6.170795 36 H 2.929182 4.245962 5.260080 5.268897 4.273255 37 H 1.084096 2.132280 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078493 8.709043 7.443234 6.458452 42 H 11.925498 12.926106 12.765306 11.566957 10.444320 43 H 11.040970 12.202762 12.315642 11.279276 10.015938 44 H 7.088965 8.242593 8.555219 7.784539 6.554317 45 H 5.413296 6.510780 6.810482 6.097319 4.912066 46 H 6.457256 7.444843 7.323643 6.168268 4.937957 47 H 6.777344 7.933149 8.086322 7.122085 5.809979 48 H 7.837641 8.941641 8.944151 7.835789 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649883 6.484461 7.252509 7.258340 33 H 3.142398 3.628087 4.034503 4.052571 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041299 4.089313 36 H 7.308605 8.324101 9.605187 10.027077 9.207999 37 H 8.336874 9.153592 10.518976 11.155286 10.503671 38 H 10.057965 10.648574 12.032176 12.851710 12.376192 39 H 8.168827 8.220399 9.508614 10.633613 10.601856 40 H 5.918507 6.160949 7.501485 8.502959 8.335516 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319326 3.650752 4.733164 5.439834 5.223302 47 H 4.010574 4.727224 5.639675 5.964329 5.413314 48 H 2.673697 3.195871 3.932200 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949117 4.921880 0.000000 35 H 2.822893 7.125381 4.809196 3.502664 0.000000 36 H 7.853028 8.730502 8.587324 5.259502 5.208006 37 H 9.127661 8.313628 9.264230 5.654079 6.806389 38 H 11.028614 9.041899 10.877355 7.036127 8.933881 39 H 9.453458 7.321655 9.463983 5.025895 8.083229 40 H 7.139995 6.421385 7.561654 2.777053 5.630782 41 H 3.363077 5.298587 4.172487 3.177008 4.518753 42 H 3.383903 8.037443 4.816943 6.932151 6.048099 43 H 2.131886 8.047873 4.133098 6.555889 4.557095 44 H 2.787652 5.156053 2.701678 3.637421 2.575940 45 H 4.093569 4.586328 3.795193 2.552125 3.022843 46 H 4.244908 7.387748 6.231200 2.675526 3.059591 47 H 4.434741 8.578288 6.847059 3.910615 2.518633 48 H 3.076736 7.890721 5.746369 3.774064 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317701 0.000000 38 H 4.710014 2.458074 0.000000 39 H 6.280619 4.949822 4.294459 0.000000 40 H 4.741501 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829841 10.121397 7.384007 5.482477 42 H 11.088498 12.237678 13.923297 11.611166 9.522235 43 H 9.710569 11.139593 13.116413 11.558309 9.249040 44 H 6.064594 7.097604 9.047585 8.299417 6.114751 45 H 4.854291 5.511669 7.327061 6.669212 4.602815 46 H 5.806698 6.889492 8.470142 6.394119 4.056572 47 H 5.354179 6.961416 8.863237 7.540322 5.150482 48 H 6.693273 8.112032 9.929973 8.103328 5.716679 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491726 6.394761 6.057129 4.763914 4.402879 47 H 4.895605 6.878811 5.992311 4.923309 4.823437 48 H 3.557418 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990488456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 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 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2948 930. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000037 -0.000000539 -0.000000575 2 9 0.000000149 0.000000030 -0.000000023 3 9 0.000000586 0.000000874 0.000000405 4 8 -0.000000019 0.000000224 0.000000114 5 7 -0.000000009 -0.000000091 0.000000510 6 7 -0.000000507 0.000000247 0.000000418 7 7 -0.000000329 0.000000509 0.000000793 8 7 0.000000077 -0.000000302 0.000000007 9 7 -0.000000375 -0.000000369 -0.000000009 10 6 -0.000000462 0.000000076 0.000000720 11 6 -0.000000209 0.000000365 0.000000572 12 6 -0.000000208 0.000000056 0.000000244 13 6 0.000000269 0.000000116 -0.000000113 14 6 0.000000120 -0.000000103 -0.000000261 15 6 0.000000554 0.000000053 -0.000000389 16 6 -0.000000083 -0.000000147 -0.000000411 17 6 -0.000000093 -0.000000634 -0.000000458 18 6 -0.000000120 -0.000000373 -0.000000349 19 6 -0.000000310 -0.000000431 -0.000000025 20 6 -0.000000170 -0.000000422 -0.000000257 21 6 -0.000000390 -0.000000491 -0.000000488 22 6 -0.000000371 -0.000000575 -0.000000184 23 6 -0.000000353 -0.000000327 -0.000000237 24 6 -0.000000122 -0.000000218 -0.000000141 25 6 -0.000000274 -0.000000189 -0.000000083 26 6 0.000000210 0.000000298 0.000000073 27 6 0.000000308 0.000000529 0.000000221 28 6 0.000000657 0.000000565 0.000000206 29 6 0.000000492 0.000000644 0.000000247 30 6 0.000000308 0.000000435 0.000000092 31 6 0.000000211 0.000000182 0.000000175 32 1 -0.000000448 0.000000328 0.000000857 33 1 -0.000000222 0.000000255 0.000000488 34 1 0.000000055 0.000000072 0.000000044 35 1 0.000000163 -0.000000118 -0.000000329 36 1 -0.000000278 -0.000000746 -0.000000561 37 1 -0.000000484 -0.000000667 -0.000000399 38 1 -0.000000526 -0.000000693 -0.000000257 39 1 -0.000000075 -0.000000070 0.000000009 40 1 0.000000022 -0.000000074 -0.000000139 41 1 0.000000380 0.000000519 0.000000203 42 1 0.000000608 0.000000751 0.000000237 43 1 0.000000356 0.000000370 0.000000063 44 1 -0.000000202 -0.000000053 0.000000100 45 1 -0.000000224 -0.000000125 0.000000106 46 1 0.000000427 0.000000128 -0.000000344 47 1 0.000000423 -0.000000077 -0.000000558 48 1 0.000000523 0.000000209 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 Search for a local minimum. Step number 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= -3.18D-12 DEPred=-3.98D-12 R= 7.99D-01 Trust test= 7.99D-01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.07371113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24289 0.75711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 0.00000 -0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 -0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 -0.00000 0.00000 -0.00000 2.09360 A58 2.09622 0.00000 -0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 -0.00000 0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 -0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 0.00000 2.08927 A71 2.10192 -0.00000 -0.00000 0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 0.00000 2.06994 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.767900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928269 6.666311 2 9 0 -2.012119 10.806881 2.820638 3 9 0 2.347915 9.408338 -0.072984 4 8 0 1.087453 8.426214 4.446915 5 7 0 1.127618 11.186068 5.097254 6 7 0 2.117653 10.906739 5.974735 7 7 0 2.737454 12.579351 4.591088 8 7 0 -0.487017 7.382619 6.488845 9 7 0 3.761080 4.252811 12.000362 10 6 0 3.055630 11.765413 5.631098 11 6 0 1.519823 12.182351 4.282821 12 6 0 -0.105027 10.428595 5.106131 13 6 0 -0.056474 9.192653 4.168624 14 6 0 -1.346584 8.331819 4.367060 15 6 0 -1.353548 7.107237 3.441431 16 6 0 -1.470727 7.876731 5.798017 17 6 0 -2.190365 7.235995 8.031298 18 6 0 -0.870750 7.018992 7.765150 19 6 0 2.981812 4.724032 11.286737 20 6 0 0.123777 6.437851 8.684454 21 6 0 -0.112270 6.381099 10.061842 22 6 0 0.818487 5.818539 10.917105 23 6 0 2.013413 5.306785 10.403156 24 6 0 2.264247 5.366874 9.030219 25 6 0 1.324748 5.928611 8.182379 26 6 0 0.058015 9.654069 2.719148 27 6 0 1.168244 9.311364 1.951940 28 6 0 1.265850 9.754694 0.644580 29 6 0 0.293959 10.539147 0.050136 30 6 0 -0.818772 10.888946 0.804421 31 6 0 -0.913278 10.444069 2.109442 32 1 0 4.001415 11.812038 6.152054 33 1 0 0.892615 12.581560 3.498829 34 1 0 0.947407 8.008153 5.317031 35 1 0 -2.208156 8.960420 4.132014 36 1 0 -2.740289 7.011956 8.932395 37 1 0 -1.024543 6.795705 10.475512 38 1 0 0.629813 5.780368 11.983599 39 1 0 3.192087 4.971428 8.633563 40 1 0 1.514470 5.970966 7.117137 41 1 0 1.950680 8.702568 2.383670 42 1 0 0.410661 10.865269 -0.976101 43 1 0 -1.614026 11.500593 0.395486 44 1 0 -0.926974 11.085917 4.822162 45 1 0 -0.255359 10.104991 6.135542 46 1 0 -0.463358 6.500800 3.615248 47 1 0 -2.237234 6.493065 3.627215 48 1 0 -1.365165 7.414056 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467687 3.896756 5.601857 2.835726 0.000000 6 N 5.938933 5.197433 6.234832 3.090073 1.352097 7 N 7.652179 5.369784 5.653373 4.471223 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360022 9 N 9.344393 12.670950 13.203870 9.034386 10.132032 10 C 7.221327 5.873631 6.212343 4.052932 2.082753 11 C 6.630953 4.062574 5.230097 3.784499 1.345253 12 C 4.112759 3.000596 5.820745 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847285 15 C 3.701172 3.808735 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265464 17 C 1.719293 6.319333 9.539100 5.000851 5.934703 18 C 2.540949 6.332379 8.803700 4.101892 5.336259 19 C 8.190421 11.559205 12.303975 8.004868 9.138142 20 C 3.986013 7.618058 9.511220 4.779016 6.035003 21 C 4.702219 8.696667 10.859622 6.095018 7.019415 22 C 6.074579 9.922129 11.662241 6.981093 7.923168 23 C 6.760694 10.195613 11.255405 6.787123 7.968889 24 C 6.291612 9.297305 9.960358 5.634810 7.114996 25 C 4.977281 7.980004 9.017005 4.499780 6.098992 26 C 5.267777 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648569 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679128 29 C 7.827371 3.614604 2.347897 4.942245 5.156248 30 C 6.911647 2.344343 3.604156 4.792339 4.722831 31 C 5.598164 1.358265 4.058460 3.679462 3.693621 32 H 7.999979 6.947751 6.874804 4.781472 3.124604 33 H 6.828914 3.470865 4.994505 4.266582 2.134850 34 H 4.147485 4.777410 5.742316 0.975443 3.190599 35 H 2.841474 2.273226 6.216142 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063931 6.862377 37 H 4.426255 8.698386 11.378492 6.592652 7.268613 38 H 6.772886 10.779865 12.707291 8.000722 8.768760 39 H 7.115427 9.743016 9.808300 5.821774 7.442396 40 H 4.917063 7.367686 8.012989 3.652488 5.605967 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123935 43 H 7.343931 2.553640 4.504882 5.758808 5.451804 44 H 4.190526 2.293795 6.123857 3.357491 2.075345 45 H 3.522634 3.816732 6.768172 2.733660 2.039459 46 H 4.200979 4.644609 5.473581 2.608430 5.165199 47 H 3.440672 4.394343 6.573727 3.932241 5.958819 48 H 4.593702 3.480174 4.883789 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403493 0.000000 9 N 9.125996 11.192696 7.630127 0.000000 10 C 1.317273 1.358438 5.700435 9.874430 0.000000 11 C 2.201627 1.317294 5.650785 11.289876 2.085760 12 C 2.433804 3.601489 3.366865 10.030828 3.471661 13 C 3.305595 4.410696 2.974057 10.015581 4.294545 14 C 4.606058 5.896702 2.478267 10.049569 5.724234 15 C 5.736120 6.928351 3.180164 10.371232 6.777469 16 C 4.699857 6.424960 1.299644 8.886714 5.969725 17 C 6.021862 8.041760 2.302619 7.750648 7.334647 18 C 5.220222 7.349245 1.381460 6.858763 6.519137 19 C 8.196951 10.324605 6.490041 1.156965 9.031763 20 C 5.593664 7.829750 2.467054 5.385129 6.804532 21 C 6.492952 8.744623 3.729583 4.826003 7.658846 22 C 7.211423 9.455660 4.874441 3.504826 8.265106 23 C 7.140117 9.337805 5.087540 2.591576 8.097693 24 C 6.328316 8.482314 4.253383 3.507619 7.288458 25 C 5.503104 7.689308 2.874838 4.829183 6.601003 26 C 4.050943 4.386437 4.434767 11.359014 4.682192 27 C 4.430517 4.484112 5.200332 11.544806 4.808408 28 C 5.519359 5.071413 6.546351 12.862763 5.666715 29 C 6.209820 5.545570 7.213222 13.940834 6.346471 30 C 5.946012 5.462881 6.687082 13.797189 6.251080 31 C 4.933669 4.903655 5.360349 12.570266 5.468111 32 H 2.097515 2.150111 6.314998 9.560460 1.080776 33 H 3.230457 2.143937 6.154069 12.242230 3.145044 34 H 3.194347 4.962572 1.954997 8.166166 4.319751 35 H 5.088851 6.145444 3.317593 10.940944 6.150015 36 H 6.893235 8.935799 3.344482 7.700201 8.190640 37 H 6.857914 9.068056 4.065331 5.629713 8.050724 38 H 8.037400 10.262434 5.831539 3.484041 9.058677 39 H 6.591790 8.627212 4.893819 3.489341 7.429108 40 H 5.102036 7.179649 2.528531 5.643155 6.177305 41 H 4.216871 4.530028 4.953494 10.749821 4.598665 42 H 7.157490 6.272610 8.286139 14.944514 7.173646 43 H 6.738406 6.140210 7.440220 14.700179 7.020502 44 H 3.260411 3.963808 4.084827 10.963382 4.120343 45 H 2.509948 4.179082 2.754959 9.207383 3.738196 46 H 5.625042 6.938750 3.005949 9.654505 6.645531 47 H 6.629963 7.919562 3.470374 10.540783 7.734831 48 H 6.094973 6.952542 4.187815 11.337951 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230699 4.806030 4.827240 3.916559 4.667303 18 C 6.670962 4.391139 4.280519 3.673819 4.351486 19 C 10.335317 8.959380 8.936849 8.923736 9.274903 20 C 7.370387 5.364959 5.292839 4.938519 5.488156 21 C 8.349572 6.398543 6.529776 6.144867 6.774798 22 C 9.219745 7.474818 7.595537 7.342152 7.890765 23 C 9.218218 7.666759 7.632417 7.541542 7.940004 24 C 8.339226 6.828832 6.607377 6.601064 6.881268 25 C 7.372508 5.635371 5.354621 5.241000 5.571267 26 C 3.312728 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765107 4.657536 29 C 4.703029 5.072918 4.347160 5.118546 5.098350 30 C 4.386478 4.384754 3.844005 4.417000 4.641243 31 C 3.696644 3.103812 2.557418 3.121890 3.619735 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582469 4.881407 5.917495 34 H 4.338339 2.647760 1.931231 2.503917 3.102244 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154758 5.767002 5.886579 4.952447 5.664169 37 H 8.592973 6.547797 6.816110 6.306865 7.048659 38 H 10.053830 8.333401 8.555029 8.272105 8.869213 39 H 8.586201 7.286591 6.950364 7.077769 7.223760 40 H 6.827494 5.151443 4.641213 4.617594 4.798692 41 H 3.987644 3.823205 2.730369 3.865650 3.818621 42 H 5.533643 6.119654 5.429922 6.168926 6.062164 43 H 5.039561 5.061268 4.689257 5.087834 5.352308 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054642 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762726 2.453572 2.418297 25 C 4.158730 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767874 10.308124 6.777408 27 C 4.880026 7.248862 6.573118 10.557986 7.394237 28 C 6.129724 8.535389 7.921593 11.895696 8.771850 29 C 6.575768 8.987860 8.559760 12.934501 9.560390 30 C 5.868091 8.212982 7.964358 12.740862 9.099207 31 C 4.528528 6.855003 6.612110 11.494054 7.768916 32 H 6.749543 7.925267 7.022347 8.811606 7.094435 33 H 5.745178 7.656572 7.228631 11.258641 8.076322 34 H 2.469007 4.220081 3.205842 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821478 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182471 5.870416 4.631772 2.672967 3.401105 40 H 3.779341 4.020173 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305175 9.805947 6.940202 42 H 7.639350 10.053368 9.635628 13.953594 10.630647 43 H 6.506939 8.764963 8.657318 13.625816 9.867031 44 H 3.398064 5.168811 5.020380 9.876382 6.133995 45 H 2.560506 3.945792 3.543687 8.122118 4.482032 46 H 2.769921 4.798392 4.201926 8.595222 5.103484 47 H 2.685972 4.466552 4.389349 9.435899 5.581496 48 H 3.436685 5.699904 5.408052 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040926 9.082736 9.042479 7.942110 6.732796 27 C 8.717608 9.627894 9.390102 8.176935 7.091254 28 C 10.097781 11.009914 10.750467 9.516759 8.453448 29 C 10.848441 11.859607 11.726857 10.548760 9.404943 30 C 10.320838 11.430486 11.459385 10.376032 9.145156 31 C 8.966048 10.097993 10.185426 9.152690 7.891684 32 H 7.855187 8.292091 8.021368 7.269232 6.775063 33 H 9.084528 10.038663 10.091990 9.193984 8.147644 34 H 5.126740 6.014304 5.856827 4.743226 3.560492 35 H 6.797683 8.066563 8.396303 7.543764 6.170797 36 H 2.929184 4.245963 5.260078 5.268894 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078491 8.709044 7.443239 6.458456 42 H 11.925495 12.926103 12.765306 11.566960 10.444324 43 H 11.040966 12.202758 12.315641 11.279279 10.015941 44 H 7.088957 8.242586 8.555217 7.784542 6.554320 45 H 5.413288 6.510772 6.810480 6.097321 4.912070 46 H 6.457258 7.444845 7.323644 6.168268 4.937956 47 H 6.777348 7.933153 8.086324 7.122085 5.809978 48 H 7.837642 8.941642 8.944152 7.835789 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388975 1.382002 32 H 5.656154 5.649883 6.484461 7.252509 7.258339 33 H 3.142398 3.628087 4.034502 4.052570 3.612980 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308605 8.324101 9.605187 10.027076 9.207999 37 H 8.336867 9.153586 10.518970 11.155280 10.503665 38 H 10.057961 10.648570 12.032172 12.851706 12.376187 39 H 8.168833 8.220406 9.508620 10.633620 10.601862 40 H 5.918514 6.160957 7.501492 8.502966 8.335522 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319327 3.650752 4.733165 5.439835 5.223303 47 H 4.010574 4.727223 5.639675 5.964329 5.413315 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949118 4.921881 0.000000 35 H 2.822893 7.125381 4.809195 3.502664 0.000000 36 H 7.853028 8.730501 8.587323 5.259502 5.208006 37 H 9.127654 8.313612 9.264217 5.654073 6.806386 38 H 11.028609 9.041885 10.877344 7.036123 8.933879 39 H 9.453463 7.321670 9.463993 5.025900 8.083231 40 H 7.140001 6.421402 7.561666 2.777062 5.630785 41 H 3.363077 5.298588 4.172488 3.177008 4.518752 42 H 3.383903 8.037442 4.816942 6.932151 6.048099 43 H 2.131886 8.047872 4.133096 6.555889 4.557095 44 H 2.787652 5.156053 2.701678 3.637421 2.575941 45 H 4.093569 4.586327 3.795193 2.552124 3.022844 46 H 4.244909 7.387749 6.231200 2.675526 3.059591 47 H 4.434742 8.578288 6.847058 3.910615 2.518632 48 H 3.076736 7.890721 5.746369 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317706 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829836 10.121393 7.384014 5.482485 42 H 11.088498 12.237671 13.923293 11.611172 9.522242 43 H 9.710568 11.139586 13.116408 11.558314 9.249046 44 H 6.064592 7.097591 9.047576 8.299423 6.114759 45 H 4.854290 5.511656 7.327051 6.669218 4.602824 46 H 5.806699 6.889494 8.470145 6.394118 4.056569 47 H 5.354180 6.961421 8.863242 7.540320 5.150478 48 H 6.693274 8.112033 9.929974 8.103328 5.716678 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491726 6.394762 6.057131 4.763915 4.402879 47 H 4.895604 6.878811 5.992311 4.923309 4.823438 48 H 3.557416 5.140403 4.555963 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990832729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000008 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2864 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2948 930. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000077 -0.000000495 -0.000000551 2 9 0.000000156 0.000000020 -0.000000045 3 9 0.000000597 0.000000870 0.000000397 4 8 0.000000037 0.000000215 0.000000113 5 7 -0.000000023 -0.000000074 0.000000571 6 7 -0.000000473 0.000000277 0.000000314 7 7 -0.000000225 0.000000496 0.000000723 8 7 0.000000043 -0.000000334 0.000000025 9 7 -0.000000409 -0.000000375 -0.000000048 10 6 -0.000000482 0.000000080 0.000000859 11 6 -0.000000332 0.000000291 0.000000588 12 6 -0.000000164 0.000000062 0.000000213 13 6 0.000000223 0.000000123 -0.000000069 14 6 0.000000137 -0.000000101 -0.000000285 15 6 0.000000505 0.000000047 -0.000000399 16 6 -0.000000082 -0.000000139 -0.000000398 17 6 -0.000000025 -0.000000610 -0.000000486 18 6 -0.000000103 -0.000000414 -0.000000303 19 6 -0.000000181 -0.000000486 0.000000105 20 6 -0.000000175 -0.000000403 -0.000000312 21 6 -0.000000417 -0.000000540 -0.000000550 22 6 -0.000000541 -0.000000579 -0.000000162 23 6 -0.000000352 -0.000000336 -0.000000275 24 6 -0.000000107 -0.000000138 -0.000000269 25 6 -0.000000267 -0.000000110 -0.000000056 26 6 0.000000235 0.000000289 0.000000064 27 6 0.000000327 0.000000529 0.000000236 28 6 0.000000651 0.000000568 0.000000238 29 6 0.000000487 0.000000634 0.000000208 30 6 0.000000301 0.000000429 0.000000094 31 6 0.000000185 0.000000203 0.000000198 32 1 -0.000000430 0.000000344 0.000000858 33 1 -0.000000213 0.000000280 0.000000478 34 1 0.000000065 0.000000081 0.000000042 35 1 0.000000145 -0.000000115 -0.000000314 36 1 -0.000000284 -0.000000736 -0.000000574 37 1 -0.000000496 -0.000000732 -0.000000380 38 1 -0.000000556 -0.000000757 -0.000000229 39 1 -0.000000022 -0.000000031 0.000000017 40 1 0.000000067 -0.000000031 -0.000000104 41 1 0.000000381 0.000000539 0.000000210 42 1 0.000000603 0.000000746 0.000000237 43 1 0.000000342 0.000000364 0.000000063 44 1 -0.000000211 -0.000000059 0.000000093 45 1 -0.000000245 -0.000000132 0.000000089 46 1 0.000000441 0.000000127 -0.000000341 47 1 0.000000437 -0.000000076 -0.000000561 48 1 0.000000525 0.000000189 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000369 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 0.000000063 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= -1.82D-12 DEPred=-8.77D-12 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.43439169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61136 0.38864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 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2.61160 0.00000 -0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 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 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.349144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973651 7.928267 6.666310 2 9 0 -2.012119 10.806881 2.820638 3 9 0 2.347913 9.408338 -0.072985 4 8 0 1.087453 8.426215 4.446915 5 7 0 1.127619 11.186067 5.097255 6 7 0 2.117651 10.906737 5.974738 7 7 0 2.737459 12.579346 4.591091 8 7 0 -0.487017 7.382621 6.488845 9 7 0 3.761081 4.252813 12.000362 10 6 0 3.055631 11.765408 5.631102 11 6 0 1.519827 12.182349 4.282822 12 6 0 -0.105027 10.428595 5.106130 13 6 0 -0.056474 9.192653 4.168623 14 6 0 -1.346585 8.331819 4.367060 15 6 0 -1.353549 7.107238 3.441431 16 6 0 -1.470728 7.876731 5.798017 17 6 0 -2.190365 7.235994 8.031297 18 6 0 -0.870750 7.018993 7.765150 19 6 0 2.981813 4.724034 11.286737 20 6 0 0.123777 6.437852 8.684454 21 6 0 -0.112272 6.381095 10.061842 22 6 0 0.818485 5.818537 10.917104 23 6 0 2.013413 5.306787 10.403156 24 6 0 2.264250 5.366880 9.030219 25 6 0 1.324751 5.928617 8.182379 26 6 0 0.058015 9.654069 2.719147 27 6 0 1.168243 9.311364 1.951939 28 6 0 1.265849 9.754693 0.644579 29 6 0 0.293957 10.539146 0.050134 30 6 0 -0.818774 10.888945 0.804420 31 6 0 -0.913279 10.444069 2.109442 32 1 0 4.001415 11.812032 6.152060 33 1 0 0.892622 12.581557 3.498829 34 1 0 0.947407 8.008154 5.317031 35 1 0 -2.208157 8.960421 4.132015 36 1 0 -2.740289 7.011955 8.932394 37 1 0 -1.024547 6.795699 10.475511 38 1 0 0.629810 5.780362 11.983598 39 1 0 3.192092 4.971438 8.633563 40 1 0 1.514475 5.970975 7.117138 41 1 0 1.950680 8.702568 2.383669 42 1 0 0.410659 10.865267 -0.976103 43 1 0 -1.614028 11.500592 0.395485 44 1 0 -0.926973 11.085919 4.822160 45 1 0 -0.255361 10.104993 6.135541 46 1 0 -0.463359 6.500801 3.615247 47 1 0 -2.237236 6.493066 3.627215 48 1 0 -1.365167 7.414056 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467687 3.896758 5.601859 2.835725 0.000000 6 N 5.938932 5.197435 6.234836 3.090072 1.352097 7 N 7.652179 5.369789 5.653375 4.471220 2.188382 8 N 2.551974 5.244734 7.429534 2.781641 4.360020 9 N 9.344393 12.670950 13.203870 9.034386 10.132029 10 C 7.221326 5.873634 6.212348 4.052930 2.082753 11 C 6.630955 4.062578 5.230098 3.784497 1.345253 12 C 4.112761 3.000596 5.820746 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847284 15 C 3.701171 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265463 17 C 1.719293 6.319333 9.539100 5.000851 5.934702 18 C 2.540949 6.332379 8.803700 4.101892 5.336258 19 C 8.190421 11.559205 12.303975 8.004868 9.138139 20 C 3.986013 7.618058 9.511220 4.779016 6.035001 21 C 4.702219 8.696668 10.859623 6.095019 7.019416 22 C 6.074579 9.922130 11.662242 6.981094 7.923167 23 C 6.760694 10.195613 11.255405 6.787123 7.968886 24 C 6.291612 9.297303 9.960357 5.634808 7.114989 25 C 4.977281 7.980002 9.017004 4.499778 6.098986 26 C 5.267778 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156251 30 C 6.911647 2.344343 3.604157 4.792339 4.722834 31 C 5.598164 1.358265 4.058460 3.679462 3.693623 32 H 7.999976 6.947755 6.874809 4.781470 3.124604 33 H 6.828918 3.470871 4.994502 4.266579 2.134850 34 H 4.147485 4.777410 5.742317 0.975443 3.190596 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063931 6.862377 37 H 4.426255 8.698389 11.378495 6.592655 7.268616 38 H 6.772886 10.779867 12.707293 8.000723 8.768762 39 H 7.115428 9.743013 9.808298 5.821771 7.442388 40 H 4.917063 7.367683 8.012986 3.652484 5.605957 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343931 2.553640 4.504883 5.758808 5.451807 44 H 4.190531 2.293794 6.123855 3.357491 2.075345 45 H 3.522634 3.816730 6.768173 2.733661 2.039459 46 H 4.200978 4.644609 5.473580 2.608430 5.165199 47 H 3.440670 4.394342 6.573727 3.932242 5.958819 48 H 4.593701 3.480173 4.883789 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403489 0.000000 9 N 9.125990 11.192687 7.630128 0.000000 10 C 1.317273 1.358438 5.700430 9.874422 0.000000 11 C 2.201627 1.317294 5.650783 11.289870 2.085760 12 C 2.433804 3.601489 3.366865 10.030828 3.471661 13 C 3.305594 4.410695 2.974057 10.015581 4.294544 14 C 4.606057 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928350 3.180165 10.371233 6.777469 16 C 4.699854 6.424959 1.299644 8.886714 5.969723 17 C 6.021859 8.041759 2.302618 7.750648 7.334644 18 C 5.220218 7.349242 1.381460 6.858763 6.519133 19 C 8.196945 10.324597 6.490041 1.156965 9.031755 20 C 5.593659 7.829745 2.467054 5.385129 6.804526 21 C 6.492950 8.744621 3.729583 4.826003 7.658843 22 C 7.211421 9.455657 4.874441 3.504826 8.265102 23 C 7.140111 9.337797 5.087540 2.591577 8.097684 24 C 6.328307 8.482303 4.253382 3.507620 7.288446 25 C 5.503094 7.689298 2.874837 4.829184 6.600992 26 C 4.050945 4.386439 4.434767 11.359014 4.682194 27 C 4.430520 4.484113 5.200332 11.544806 4.808410 28 C 5.519363 5.071416 6.546351 12.862763 5.666719 29 C 6.209824 5.545575 7.213222 13.940834 6.346477 30 C 5.946016 5.462886 6.687082 13.797189 6.251085 31 C 4.933672 4.903660 5.360349 12.570266 5.468115 32 H 2.097515 2.150111 6.314993 9.560449 1.080776 33 H 3.230457 2.143937 6.154068 12.242226 3.145044 34 H 3.194344 4.962567 1.954997 8.166166 4.319746 35 H 5.088850 6.145445 3.317593 10.940944 6.150015 36 H 6.893231 8.935798 3.344482 7.700201 8.190637 37 H 6.857915 9.068058 4.065331 5.629713 8.050724 38 H 8.037400 10.262434 5.831539 3.484042 9.058675 39 H 6.591779 8.627198 4.893819 3.489341 7.429093 40 H 5.102023 7.179636 2.528530 5.643155 6.177290 41 H 4.216873 4.530027 4.953494 10.749821 4.598666 42 H 7.157495 6.272616 8.286139 14.944514 7.173652 43 H 6.738410 6.140217 7.440220 14.700179 7.020508 44 H 3.260411 3.963809 4.084828 10.963383 4.120344 45 H 2.509948 4.179082 2.754959 9.207385 3.738196 46 H 5.625041 6.938748 3.005950 9.654506 6.645529 47 H 6.629962 7.919562 3.470374 10.540783 7.734830 48 H 6.094973 6.952542 4.187816 11.337952 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230699 4.806031 4.827241 3.916559 4.667302 18 C 6.670960 4.391140 4.280520 3.673820 4.351486 19 C 10.335312 8.959381 8.936850 8.923736 9.274904 20 C 7.370384 5.364959 5.292839 4.938519 5.488156 21 C 8.349572 6.398545 6.529777 6.144867 6.774798 22 C 9.219744 7.474820 7.595539 7.342152 7.890765 23 C 9.218213 7.666759 7.632417 7.541542 7.940004 24 C 8.339218 6.828829 6.607376 6.601064 6.881269 25 C 7.372500 5.635369 5.354619 5.241000 5.571268 26 C 3.312729 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665541 28 C 4.381190 4.715812 3.805695 4.765106 4.657536 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386483 4.384754 3.844005 4.416999 4.641242 31 C 3.696647 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221267 6.625647 7.626155 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338335 2.647760 1.931231 2.503917 3.102244 35 H 4.929648 2.743645 2.164489 1.092105 2.154425 36 H 8.154758 5.767004 5.886580 4.952447 5.664168 37 H 8.592976 6.547802 6.816112 6.306865 7.048658 38 H 10.053831 8.333405 8.555031 8.272106 8.869213 39 H 8.586190 7.286587 6.950362 7.077768 7.223761 40 H 6.827483 5.151438 4.641209 4.617594 4.798694 41 H 3.987642 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119654 5.429922 6.168926 6.062163 43 H 5.039567 5.061268 4.689257 5.087834 5.352307 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158729 3.753412 2.486609 3.719397 1.397762 26 C 3.869809 6.254697 5.767874 10.308124 6.777408 27 C 4.880026 7.248862 6.573118 10.557987 7.394237 28 C 6.129724 8.535388 7.921593 11.895696 8.771850 29 C 6.575768 8.987860 8.559760 12.934502 9.560390 30 C 5.868091 8.212982 7.964358 12.740862 9.099207 31 C 4.528528 6.855003 6.612110 11.494054 7.768915 32 H 6.749539 7.925263 7.022341 8.811595 7.094427 33 H 5.745179 7.656574 7.228631 11.258637 8.076320 34 H 2.469007 4.220081 3.205842 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779341 4.020174 2.684690 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805947 6.940202 42 H 7.639350 10.053368 9.635629 13.953595 10.630647 43 H 6.506939 8.764963 8.657318 13.625816 9.867031 44 H 3.398066 5.168815 5.020383 9.876383 6.133997 45 H 2.560505 3.945793 3.543688 8.122120 4.482033 46 H 2.769921 4.798391 4.201927 8.595223 5.103484 47 H 2.685972 4.466551 4.389349 9.435900 5.581496 48 H 3.436685 5.699903 5.408053 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082737 9.042479 7.942109 6.732794 27 C 8.717609 9.627895 9.390102 8.176933 7.091252 28 C 10.097782 11.009915 10.750467 9.516757 8.453446 29 C 10.848442 11.859609 11.726857 10.548759 9.404941 30 C 10.320839 11.430488 11.459385 10.376031 9.145154 31 C 8.966049 10.097994 10.185425 9.152688 7.891683 32 H 7.855182 8.292085 8.021358 7.269218 6.775050 33 H 9.084530 10.038663 10.091986 9.193977 8.147638 34 H 5.126741 6.014305 5.856827 4.743224 3.560490 35 H 6.797683 8.066563 8.396303 7.543763 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282472 9.078492 8.709044 7.443237 6.458455 42 H 11.925497 12.926105 12.765306 11.566959 10.444322 43 H 11.040968 12.202759 12.315641 11.279277 10.015939 44 H 7.088961 8.242590 8.555218 7.784541 6.554319 45 H 5.413291 6.510775 6.810481 6.097320 4.912068 46 H 6.457258 7.444846 7.323645 6.168270 4.937958 47 H 6.777346 7.933152 8.086324 7.122086 5.809980 48 H 7.837642 8.941642 8.944153 7.835790 6.553210 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484467 7.252515 7.258345 33 H 3.142398 3.628085 4.034501 4.052571 3.612984 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308605 8.324101 9.605187 10.027076 9.207999 37 H 8.336870 9.153588 10.518972 11.155283 10.503667 38 H 10.057963 10.648572 12.032174 12.851708 12.376189 39 H 8.168830 8.220403 9.508618 10.633617 10.601860 40 H 5.918511 6.160954 7.501490 8.502963 8.335519 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439834 5.223302 47 H 4.010574 4.727223 5.639675 5.964328 5.413314 48 H 2.673697 3.195870 3.932199 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949114 4.921877 0.000000 35 H 2.822893 7.125381 4.809198 3.502664 0.000000 36 H 7.853028 8.730497 8.587325 5.259502 5.208006 37 H 9.127656 8.313611 9.264221 5.654076 6.806387 38 H 11.028611 9.041881 10.877346 7.036125 8.933879 39 H 9.453461 7.321652 9.463983 5.025897 8.083230 40 H 7.139998 6.421385 7.561657 2.777057 5.630784 41 H 3.363077 5.298590 4.172484 3.177008 4.518752 42 H 3.383904 8.037449 4.816944 6.932151 6.048099 43 H 2.131886 8.047879 4.133101 6.555889 4.557094 44 H 2.787651 5.156053 2.701678 3.637421 2.575941 45 H 4.093568 4.586327 3.795193 2.552125 3.022842 46 H 4.244908 7.387747 6.231199 2.675527 3.059591 47 H 4.434741 8.578287 6.847060 3.910616 2.518632 48 H 3.076735 7.890721 5.746369 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829838 10.121395 7.384011 5.482482 42 H 11.088498 12.237674 13.923295 11.611170 9.522239 43 H 9.710568 11.139589 13.116410 11.558312 9.249043 44 H 6.064596 7.097598 9.047581 8.299420 6.114756 45 H 4.854291 5.511662 7.327055 6.669215 4.602820 46 H 5.806698 6.889494 8.470145 6.394120 4.056572 47 H 5.354178 6.961419 8.863241 7.540323 5.150482 48 H 6.693273 8.112033 9.929974 8.103330 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491726 6.394761 6.057129 4.763915 4.402879 47 H 4.895605 6.878810 5.992310 4.923310 4.823436 48 H 3.557417 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991322744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000002 -0.000000512 -0.000000515 2 9 0.000000122 0.000000031 -0.000000033 3 9 0.000000594 0.000000876 0.000000405 4 8 0.000000035 0.000000224 0.000000097 5 7 -0.000000153 -0.000000016 0.000000432 6 7 -0.000000435 0.000000153 0.000000432 7 7 -0.000000374 0.000000399 0.000000821 8 7 0.000000054 -0.000000244 -0.000000224 9 7 -0.000000371 -0.000000404 0.000000006 10 6 -0.000000381 0.000000260 0.000000703 11 6 -0.000000156 0.000000378 0.000000578 12 6 -0.000000195 0.000000029 0.000000226 13 6 0.000000228 0.000000079 -0.000000044 14 6 0.000000126 -0.000000137 -0.000000245 15 6 0.000000514 0.000000056 -0.000000399 16 6 -0.000000019 -0.000000166 -0.000000343 17 6 -0.000000260 -0.000000578 -0.000000402 18 6 -0.000000160 -0.000000355 -0.000000430 19 6 -0.000000495 -0.000000283 -0.000000212 20 6 -0.000000186 -0.000000414 -0.000000226 21 6 -0.000000346 -0.000000534 -0.000000288 22 6 -0.000000270 -0.000000631 -0.000000254 23 6 -0.000000323 -0.000000372 -0.000000136 24 6 -0.000000107 -0.000000244 0.000000042 25 6 -0.000000121 -0.000000240 -0.000000143 26 6 0.000000209 0.000000306 0.000000071 27 6 0.000000333 0.000000528 0.000000193 28 6 0.000000577 0.000000613 0.000000203 29 6 0.000000476 0.000000627 0.000000278 30 6 0.000000360 0.000000398 0.000000099 31 6 0.000000245 0.000000210 0.000000087 32 1 -0.000000469 0.000000322 0.000000854 33 1 -0.000000203 0.000000249 0.000000532 34 1 0.000000058 0.000000073 0.000000045 35 1 0.000000148 -0.000000130 -0.000000311 36 1 -0.000000295 -0.000000744 -0.000000559 37 1 -0.000000490 -0.000000686 -0.000000400 38 1 -0.000000550 -0.000000701 -0.000000317 39 1 -0.000000081 -0.000000050 -0.000000010 40 1 0.000000034 -0.000000053 -0.000000173 41 1 0.000000394 0.000000521 0.000000225 42 1 0.000000603 0.000000742 0.000000266 43 1 0.000000362 0.000000358 0.000000070 44 1 -0.000000190 -0.000000051 0.000000115 45 1 -0.000000245 -0.000000134 0.000000121 46 1 0.000000438 0.000000128 -0.000000341 47 1 0.000000440 -0.000000073 -0.000000565 48 1 0.000000527 0.000000190 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000043 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.32D-11 DEPred=-3.35D-12 R= 9.91D+00 Trust test= 9.91D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.88277992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51343 0.48657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 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-3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13799 0.00000 -0.00000 0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000006 0.000004 NO Predicted change in Energy=-3.259232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928277 6.666314 2 9 0 -2.012120 10.806877 2.820636 3 9 0 2.347916 9.408338 -0.072984 4 8 0 1.087455 8.426217 4.446917 5 7 0 1.127617 11.186071 5.097252 6 7 0 2.117651 10.906744 5.974734 7 7 0 2.737451 12.579357 4.591087 8 7 0 -0.487016 7.382620 6.488846 9 7 0 3.761075 4.252797 12.000359 10 6 0 3.055628 11.765419 5.631098 11 6 0 1.519820 12.182356 4.282820 12 6 0 -0.105028 10.428597 5.106129 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346582 8.331819 4.367061 15 6 0 -1.353544 7.107236 3.441434 16 6 0 -1.470726 7.876733 5.798019 17 6 0 -2.190362 7.236003 8.031301 18 6 0 -0.870749 7.018996 7.765152 19 6 0 2.981809 4.724022 11.286735 20 6 0 0.123778 6.437852 8.684455 21 6 0 -0.112270 6.381097 10.061843 22 6 0 0.818486 5.818534 10.917105 23 6 0 2.013411 5.306779 10.403155 24 6 0 2.264246 5.366870 9.030218 25 6 0 1.324748 5.928611 8.182379 26 6 0 0.058016 9.654068 2.719147 27 6 0 1.168245 9.311365 1.951940 28 6 0 1.265851 9.754693 0.644580 29 6 0 0.293958 10.539143 0.050134 30 6 0 -0.818774 10.888941 0.804418 31 6 0 -0.913278 10.444067 2.109441 32 1 0 4.001412 11.812046 6.152054 33 1 0 0.892613 12.581563 3.498828 34 1 0 0.947408 8.008156 5.317032 35 1 0 -2.208155 8.960419 4.132014 36 1 0 -2.740286 7.011966 8.932399 37 1 0 -1.024542 6.795704 10.475513 38 1 0 0.629811 5.780360 11.983599 39 1 0 3.192086 4.971423 8.633561 40 1 0 1.514471 5.970968 7.117137 41 1 0 1.950683 8.702571 2.383671 42 1 0 0.410660 10.865263 -0.976104 43 1 0 -1.614029 11.500586 0.395482 44 1 0 -0.926975 11.085919 4.822159 45 1 0 -0.255360 10.104995 6.135541 46 1 0 -0.463354 6.500800 3.615252 47 1 0 -2.237231 6.493063 3.627218 48 1 0 -1.365161 7.414053 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467682 3.896757 5.601858 2.835726 0.000000 6 N 5.938928 5.197434 6.234832 3.090072 1.352097 7 N 7.652173 5.369787 5.653376 4.471224 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360025 9 N 9.344393 12.670954 13.203872 9.034389 10.132042 10 C 7.221322 5.873633 6.212345 4.052932 2.082753 11 C 6.630949 4.062576 5.230100 3.784500 1.345253 12 C 4.112755 3.000596 5.820745 2.422003 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701175 3.808735 5.598840 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265463 17 C 1.719293 6.319331 9.539100 5.000850 5.934700 18 C 2.540949 6.332378 8.803700 4.101892 5.336260 19 C 8.190421 11.559208 12.303977 8.004870 9.138151 20 C 3.986013 7.618059 9.511221 4.779017 6.035007 21 C 4.702219 8.696668 10.859624 6.095019 7.019420 22 C 6.074579 9.922132 11.662242 6.981095 7.923175 23 C 6.760694 10.195615 11.255406 6.787125 7.968897 24 C 6.291611 9.297306 9.960359 5.634811 7.115002 25 C 4.977281 7.980004 9.017006 4.499781 6.098997 26 C 5.267776 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679129 29 C 7.827369 3.614604 2.347897 4.942246 5.156250 30 C 6.911645 2.344343 3.604156 4.792339 4.722833 31 C 5.598162 1.358265 4.058460 3.679462 3.693622 32 H 7.999973 6.947753 6.874806 4.781472 3.124604 33 H 6.828910 3.470868 4.994507 4.266583 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190600 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230852 10.617406 6.063930 6.862373 37 H 4.426255 8.698389 11.378494 6.592654 7.268618 38 H 6.772886 10.779869 12.707293 8.000724 8.768768 39 H 7.115427 9.743017 9.808301 5.821775 7.442403 40 H 4.917063 7.367685 8.012989 3.652489 5.605970 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859231 4.504276 2.586739 5.984659 6.123937 43 H 7.343928 2.553640 4.504883 5.758808 5.451805 44 H 4.190522 2.293795 6.123856 3.357491 2.075345 45 H 3.522628 3.816731 6.768172 2.733660 2.039459 46 H 4.200981 4.644609 5.473582 2.608430 5.165200 47 H 3.440676 4.394342 6.573727 3.932241 5.958819 48 H 4.593704 3.480174 4.883789 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403496 0.000000 9 N 9.126008 11.192709 7.630128 0.000000 10 C 1.317273 1.358438 5.700437 9.874444 0.000000 11 C 2.201627 1.317294 5.650788 11.289887 2.085760 12 C 2.433804 3.601489 3.366868 10.030836 3.471661 13 C 3.305594 4.410697 2.974058 10.015585 4.294545 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736120 6.928352 3.180162 10.371227 6.777470 16 C 4.699855 6.424960 1.299644 8.886714 5.969725 17 C 6.021859 8.041757 2.302618 7.750648 7.334644 18 C 5.220222 7.349246 1.381460 6.858763 6.519138 19 C 8.196962 10.324617 6.490041 1.156965 9.031775 20 C 5.593668 7.829754 2.467054 5.385129 6.804536 21 C 6.492957 8.744628 3.729583 4.826003 7.658852 22 C 7.211431 9.455668 4.874441 3.504826 8.265114 23 C 7.140126 9.337814 5.087540 2.591577 8.097702 24 C 6.328324 8.482322 4.253382 3.507619 7.288466 25 C 5.503109 7.689313 2.874837 4.829183 6.601009 26 C 4.050943 4.386439 4.434768 11.359017 4.682193 27 C 4.430517 4.484114 5.200333 11.544809 4.808409 28 C 5.519360 5.071416 6.546352 12.862765 5.666717 29 C 6.209821 5.545574 7.213222 13.940837 6.346474 30 C 5.946013 5.462885 6.687083 13.797193 6.251083 31 C 4.933670 4.903658 5.360350 12.570269 5.468113 32 H 2.097515 2.150111 6.315000 9.560475 1.080776 33 H 3.230457 2.143937 6.154071 12.242241 3.145044 34 H 3.194347 4.962573 1.954998 8.166168 4.319752 35 H 5.088850 6.145444 3.317594 10.940945 6.150015 36 H 6.893231 8.935795 3.344482 7.700201 8.190636 37 H 6.857919 9.068060 4.065332 5.629713 8.050728 38 H 8.037409 10.262443 5.831539 3.484041 9.058686 39 H 6.591798 8.627221 4.893819 3.489341 7.429118 40 H 5.102039 7.179654 2.528529 5.643155 6.177309 41 H 4.216870 4.530029 4.953495 10.749824 4.598666 42 H 7.157491 6.272614 8.286139 14.944517 7.173649 43 H 6.738407 6.140214 7.440221 14.700182 7.020506 44 H 3.260411 3.963808 4.084829 10.963390 4.120343 45 H 2.509949 4.179082 2.754962 9.207392 3.738196 46 H 5.625042 6.938752 3.005946 9.654499 6.645531 47 H 6.629963 7.919563 3.470371 10.540776 7.734831 48 H 6.094972 6.952543 4.187813 11.337946 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806028 4.827240 3.916559 4.667304 18 C 6.670963 4.391140 4.280520 3.673819 4.351485 19 C 10.335327 8.959388 8.936853 8.923736 9.274899 20 C 7.370391 5.364962 5.292840 4.938518 5.488153 21 C 8.349577 6.398547 6.529778 6.144867 6.774796 22 C 9.219752 7.474824 7.595540 7.342152 7.890762 23 C 9.218226 7.666765 7.632419 7.541542 7.940000 24 C 8.339233 6.828837 6.607379 6.601064 6.881264 25 C 7.372513 5.635375 5.354622 5.240999 5.571263 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580271 2.535294 3.621695 3.665542 28 C 4.381192 4.715812 3.805695 4.765107 4.657537 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386482 4.384754 3.844005 4.416999 4.641242 31 C 3.696646 3.103813 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338340 2.647761 1.931231 2.503916 3.102242 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154754 5.767000 5.886578 4.952447 5.664170 37 H 8.592977 6.547801 6.816112 6.306865 7.048657 38 H 10.053838 8.333408 8.555032 8.272106 8.869210 39 H 8.586208 7.286596 6.950366 7.077767 7.223755 40 H 6.827498 5.151445 4.641213 4.617593 4.798688 41 H 3.987645 3.823205 2.730369 3.865650 3.818622 42 H 5.533647 6.119655 5.429922 6.168926 6.062163 43 H 5.039565 5.061269 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028602 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308127 6.777409 27 C 4.880026 7.248862 6.573119 10.557989 7.394238 28 C 6.129724 8.535388 7.921594 11.895698 8.771851 29 C 6.575767 8.987859 8.559760 12.934504 9.560390 30 C 5.868090 8.212980 7.964358 12.740865 9.099208 31 C 4.528527 6.855001 6.612110 11.494057 7.768916 32 H 6.749542 7.925264 7.022348 8.811619 7.094439 33 H 5.745178 7.656570 7.228632 11.258650 8.076325 34 H 2.469006 4.220081 3.205842 7.110673 3.805754 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743569 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020173 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805949 6.940203 42 H 7.639349 10.053367 9.635629 13.953597 10.630648 43 H 6.506938 8.764962 8.657318 13.625818 9.867032 44 H 3.398064 5.168809 5.020382 9.876389 6.133999 45 H 2.560505 3.945790 3.543689 8.122126 4.482037 46 H 2.769921 4.798392 4.201925 8.595216 5.103480 47 H 2.685973 4.466554 4.389348 9.435893 5.581492 48 H 3.436685 5.699904 5.408051 10.257123 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040928 9.082739 9.042482 7.942112 6.732796 27 C 8.717610 9.627896 9.390104 8.176936 7.091255 28 C 10.097783 11.009916 10.750469 9.516760 8.453448 29 C 10.848442 11.859610 11.726858 10.548761 9.404943 30 C 10.320839 11.430489 11.459387 10.376033 9.145156 31 C 8.966050 10.097995 10.185428 9.152691 7.891685 32 H 7.855192 8.292099 8.021378 7.269242 6.775069 33 H 9.084533 10.038670 10.091997 9.193990 8.147648 34 H 5.126741 6.014306 5.856829 4.743227 3.560493 35 H 6.797684 8.066564 8.396304 7.543764 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078493 8.709045 7.443240 6.458457 42 H 11.925497 12.926105 12.765308 11.566961 10.444324 43 H 11.040968 12.202761 12.315644 11.279280 10.015941 44 H 7.088962 8.242593 8.555223 7.784547 6.554324 45 H 5.413293 6.510779 6.810487 6.097327 4.912075 46 H 6.457254 7.444841 7.323639 6.168262 4.937951 47 H 6.777344 7.933148 8.086318 7.122079 5.809973 48 H 7.837640 8.941639 8.944148 7.835785 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484464 7.252512 7.258341 33 H 3.142400 3.628089 4.034505 4.052574 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027075 9.207997 37 H 8.336870 9.153588 10.518972 11.155282 10.503667 38 H 10.057964 10.648572 12.032175 12.851709 12.376190 39 H 8.168834 8.220407 9.508621 10.633620 10.601863 40 H 5.918514 6.160957 7.501492 8.502965 8.335521 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949119 4.921882 0.000000 35 H 2.822892 7.125381 4.809196 3.502664 0.000000 36 H 7.853026 8.730497 8.587319 5.259502 5.208006 37 H 9.127656 8.313616 9.264221 5.654075 6.806388 38 H 11.028612 9.041894 10.877351 7.036125 8.933880 39 H 9.453464 7.321681 9.464000 5.025902 8.083230 40 H 7.140000 6.421406 7.561669 2.777062 5.630783 41 H 3.363077 5.298588 4.172489 3.177008 4.518752 42 H 3.383904 8.037445 4.816946 6.932151 6.048098 43 H 2.131886 8.047875 4.133100 6.555889 4.557093 44 H 2.787652 5.156053 2.701677 3.637422 2.575941 45 H 4.093569 4.586328 3.795192 2.552125 3.022844 46 H 4.244909 7.387749 6.231202 2.675524 3.059591 47 H 4.434741 8.578288 6.847060 3.910614 2.518632 48 H 3.076736 7.890721 5.746371 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829837 10.121396 7.384015 5.482485 42 H 11.088497 12.237674 13.923296 11.611173 9.522241 43 H 9.710566 11.139589 13.116412 11.558315 9.249045 44 H 6.064590 7.097597 9.047583 8.299428 6.114761 45 H 4.854287 5.511661 7.327058 6.669224 4.602827 46 H 5.806699 6.889491 8.470141 6.394112 4.056564 47 H 5.354182 6.961419 8.863238 7.540314 5.150474 48 H 6.693275 8.112032 9.929971 8.103323 5.716674 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491728 6.394763 6.057130 4.763915 4.402879 47 H 4.895605 6.878810 5.992310 4.923309 4.823437 48 H 3.557416 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989288114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3515 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000048 -0.000000577 -0.000000542 2 9 0.000000138 0.000000044 -0.000000033 3 9 0.000000603 0.000000859 0.000000389 4 8 0.000000061 0.000000190 0.000000114 5 7 -0.000000142 0.000000099 0.000000407 6 7 -0.000000388 0.000000188 0.000000553 7 7 -0.000000397 0.000000376 0.000000724 8 7 0.000000062 -0.000000170 -0.000000198 9 7 -0.000000324 -0.000000372 0.000000029 10 6 -0.000000402 0.000000166 0.000000745 11 6 -0.000000192 0.000000362 0.000000538 12 6 -0.000000227 -0.000000013 0.000000202 13 6 0.000000175 0.000000099 -0.000000039 14 6 0.000000160 -0.000000064 -0.000000235 15 6 0.000000490 0.000000047 -0.000000388 16 6 -0.000000011 -0.000000184 -0.000000360 17 6 -0.000000226 -0.000000609 -0.000000453 18 6 -0.000000166 -0.000000389 -0.000000336 19 6 -0.000000562 -0.000000300 -0.000000248 20 6 -0.000000187 -0.000000416 -0.000000254 21 6 -0.000000376 -0.000000575 -0.000000314 22 6 -0.000000281 -0.000000641 -0.000000262 23 6 -0.000000269 -0.000000375 -0.000000118 24 6 -0.000000113 -0.000000202 0.000000040 25 6 -0.000000119 -0.000000210 -0.000000133 26 6 0.000000221 0.000000291 0.000000077 27 6 0.000000338 0.000000504 0.000000201 28 6 0.000000562 0.000000619 0.000000222 29 6 0.000000495 0.000000627 0.000000252 30 6 0.000000360 0.000000416 0.000000104 31 6 0.000000218 0.000000221 0.000000101 32 1 -0.000000449 0.000000321 0.000000860 33 1 -0.000000174 0.000000249 0.000000549 34 1 0.000000070 0.000000089 0.000000023 35 1 0.000000145 -0.000000122 -0.000000306 36 1 -0.000000291 -0.000000747 -0.000000574 37 1 -0.000000496 -0.000000714 -0.000000399 38 1 -0.000000565 -0.000000711 -0.000000310 39 1 -0.000000065 -0.000000019 -0.000000012 40 1 0.000000045 -0.000000042 -0.000000160 41 1 0.000000385 0.000000514 0.000000219 42 1 0.000000603 0.000000746 0.000000268 43 1 0.000000362 0.000000370 0.000000076 44 1 -0.000000189 -0.000000046 0.000000112 45 1 -0.000000244 -0.000000140 0.000000109 46 1 0.000000445 0.000000128 -0.000000342 47 1 0.000000442 -0.000000076 -0.000000564 48 1 0.000000525 0.000000189 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000362 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 0.000000045 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= 2.46D-11 DEPred=-3.26D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.21230041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22823 0.00000 0.00000 -0.00001 -0.00001 1.22822 D6 -0.88294 -0.00000 0.00000 -0.00001 -0.00001 -0.88295 D7 -2.97946 -0.00000 0.00000 -0.00001 -0.00001 -2.97947 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 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-0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.059813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973662 7.928237 6.666298 2 9 0 -2.012116 10.806894 2.820646 3 9 0 2.347902 9.408334 -0.072991 4 8 0 1.087446 8.426205 4.446908 5 7 0 1.127628 11.186051 5.097262 6 7 0 2.117657 10.906713 5.974747 7 7 0 2.737483 12.579314 4.591097 8 7 0 -0.487021 7.382623 6.488843 9 7 0 3.761097 4.252863 12.000371 10 6 0 3.055646 11.765374 5.631111 11 6 0 1.519848 12.182328 4.282827 12 6 0 -0.105023 10.428589 5.106133 13 6 0 -0.056478 9.192650 4.168622 14 6 0 -1.346592 8.331821 4.367058 15 6 0 -1.353564 7.107244 3.441423 16 6 0 -1.470734 7.876725 5.798013 17 6 0 -2.190374 7.235967 8.031286 18 6 0 -0.870756 7.018984 7.765145 19 6 0 2.981825 4.724073 11.286743 20 6 0 0.123775 6.437854 8.684451 21 6 0 -0.112282 6.381085 10.061837 22 6 0 0.818480 5.818538 10.917103 23 6 0 2.013420 5.306813 10.403159 24 6 0 2.264265 5.366917 9.030225 25 6 0 1.324761 5.928642 8.182382 26 6 0 0.058011 9.654070 2.719147 27 6 0 1.168235 9.311361 1.951935 28 6 0 1.265841 9.754694 0.644577 29 6 0 0.293954 10.539156 0.050138 30 6 0 -0.818773 10.888960 0.804426 31 6 0 -0.913279 10.444079 2.109447 32 1 0 4.001429 11.811990 6.152070 33 1 0 0.892648 12.581542 3.498832 34 1 0 0.947402 8.008147 5.317026 35 1 0 -2.208161 8.960428 4.132018 36 1 0 -2.740300 7.011918 8.932379 37 1 0 -1.024566 6.795670 10.475503 38 1 0 0.629798 5.780354 11.983595 39 1 0 3.192116 4.971494 8.633573 40 1 0 1.514492 5.971010 7.117142 41 1 0 1.950669 8.702558 2.383661 42 1 0 0.410656 10.865281 -0.976098 43 1 0 -1.614024 11.500613 0.395496 44 1 0 -0.926965 11.085919 4.822165 45 1 0 -0.255360 10.104983 6.135543 46 1 0 -0.463376 6.500803 3.615232 47 1 0 -2.237252 6.493074 3.627208 48 1 0 -1.365185 7.414067 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899008 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654704 4.233166 4.794040 0.000000 5 N 5.467707 3.896759 5.601862 2.835723 0.000000 6 N 5.938947 5.197436 6.234844 3.090072 1.352097 7 N 7.652200 5.369791 5.653371 4.471211 2.188382 8 N 2.551974 5.244732 7.429533 2.781638 4.360007 9 N 9.344394 12.670937 13.203865 9.034378 10.131987 10 C 7.221343 5.873636 6.212352 4.052924 2.082753 11 C 6.630977 4.062580 5.230092 3.784488 1.345253 12 C 4.112780 3.000595 5.820746 2.422004 1.446810 13 C 4.043154 2.871819 4.880455 1.404793 2.497625 14 C 2.845478 2.993376 5.875559 2.437175 3.847284 15 C 3.701158 3.808736 5.598836 2.951134 5.053196 16 C 1.736482 4.212327 7.169134 2.944774 4.265463 17 C 1.719293 6.319340 9.539100 5.000853 5.934712 18 C 2.540949 6.332380 8.803699 4.101892 5.336252 19 C 8.190422 11.559194 12.303972 8.004861 9.138101 20 C 3.986014 7.618054 9.511219 4.779014 6.034983 21 C 4.702219 8.696666 10.859626 6.095022 7.019408 22 C 6.074579 9.922125 11.662243 6.981095 7.923151 23 C 6.760695 10.195604 11.255402 6.787117 7.968853 24 C 6.291612 9.297292 9.960350 5.634797 7.114946 25 C 4.977282 7.979994 9.016998 4.499766 6.098948 26 C 5.267783 2.371651 3.619395 2.356384 3.024315 27 C 6.426007 3.620209 2.345494 2.648569 3.661856 28 C 7.587520 4.072764 1.343772 4.031678 4.679133 29 C 7.827375 3.614604 2.347897 4.942245 5.156253 30 C 6.911655 2.344343 3.604157 4.792338 4.722836 31 C 5.598173 1.358265 4.058460 3.679462 3.693625 32 H 7.999992 6.947756 6.874816 4.781465 3.124604 33 H 6.828942 3.470874 4.994490 4.266570 2.134850 34 H 4.147489 4.777409 5.742317 0.975443 3.190588 35 H 2.841476 2.273229 6.216143 3.353443 4.124632 36 H 2.455447 7.230863 10.617405 6.063934 6.862389 37 H 4.426254 8.698391 11.378501 6.592662 7.268622 38 H 6.772885 10.779863 12.707297 8.000726 8.768750 39 H 7.115429 9.743000 9.808287 5.821754 7.442333 40 H 4.917065 7.367673 8.012975 3.652464 5.605910 41 H 6.571879 4.508087 2.586707 2.253556 3.769451 42 H 8.859236 4.504276 2.586739 5.984659 6.123940 43 H 7.343940 2.553640 4.504883 5.758808 5.451808 44 H 4.190555 2.293793 6.123854 3.357491 2.075345 45 H 3.522655 3.816728 6.768174 2.733662 2.039459 46 H 4.200966 4.644608 5.473574 2.608430 5.165197 47 H 3.440649 4.394346 6.573724 3.932241 5.958818 48 H 4.593689 3.480174 4.883788 3.354584 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412239 6.403473 0.000000 9 N 9.125938 11.192627 7.630127 0.000000 10 C 1.317273 1.358438 5.700412 9.874358 0.000000 11 C 2.201627 1.317294 5.650769 11.289822 2.085760 12 C 2.433803 3.601489 3.366855 10.030802 3.471660 13 C 3.305595 4.410691 2.974053 10.015571 4.294543 14 C 4.606056 5.896699 2.478268 10.049570 5.724230 15 C 5.736120 6.928345 3.180173 10.371251 6.777466 16 C 4.699852 6.424957 1.299644 8.886714 5.969720 17 C 6.021865 8.041768 2.302618 7.750649 7.334650 18 C 5.220208 7.349233 1.381460 6.858763 6.519121 19 C 8.196897 10.324543 6.490040 1.156965 9.031697 20 C 5.593635 7.829722 2.467054 5.385129 6.804500 21 C 6.492938 8.744609 3.729584 4.826003 7.658829 22 C 7.211398 9.455633 4.874441 3.504826 8.265076 23 C 7.140069 9.337751 5.087540 2.591576 8.097635 24 C 6.328252 8.482243 4.253382 3.507619 7.288382 25 C 5.503046 7.689248 2.874837 4.829183 6.600938 26 C 4.050949 4.386437 4.434765 11.359005 4.682196 27 C 4.430526 4.484109 5.200330 11.544799 4.808413 28 C 5.519370 5.071413 6.546349 12.862756 5.666723 29 C 6.209830 5.545574 7.213221 13.940826 6.346481 30 C 5.946020 5.462887 6.687081 13.797180 6.251089 31 C 4.933675 4.903660 5.360347 12.570255 5.468117 32 H 2.097515 2.150111 6.314973 9.560375 1.080776 33 H 3.230457 2.143937 6.154056 12.242183 3.145044 34 H 3.194335 4.962553 1.954995 8.166158 4.319733 35 H 5.088848 6.145445 3.317592 10.940941 6.150014 36 H 6.893240 8.935812 3.344482 7.700203 8.190648 37 H 6.857919 9.068064 4.065332 5.629713 8.050728 38 H 8.037384 10.262418 5.831539 3.484041 9.058657 39 H 6.591710 8.627121 4.893818 3.489341 7.429011 40 H 5.101964 7.179574 2.528530 5.643155 6.177224 41 H 4.216881 4.530021 4.953492 10.749816 4.598668 42 H 7.157501 6.272615 8.286138 14.944507 7.173657 43 H 6.738413 6.140219 7.440219 14.700168 7.020511 44 H 3.260411 3.963811 4.084822 10.963358 4.120344 45 H 2.509947 4.179083 2.754947 9.207358 3.738195 46 H 5.625041 6.938740 3.005962 9.654530 6.645524 47 H 6.629961 7.919557 3.470384 10.540807 7.734827 48 H 6.094976 6.952539 4.187823 11.337970 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381718 1.552040 0.000000 14 C 4.801038 2.546401 1.563584 0.000000 15 C 5.892447 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975881 2.527190 1.506704 2.481803 17 C 7.230710 4.806042 4.827245 3.916559 4.667297 18 C 6.670955 4.391138 4.280519 3.673820 4.351490 19 C 10.335269 8.959357 8.936840 8.923737 9.274921 20 C 7.370366 5.364948 5.292835 4.938520 5.488166 21 C 8.349564 6.398542 6.529777 6.144868 6.774805 22 C 9.219726 7.474810 7.595536 7.342153 7.890775 23 C 9.218177 7.666738 7.632409 7.541544 7.940020 24 C 8.339170 6.828802 6.607364 6.601065 6.881288 25 C 7.372460 5.635344 5.354608 5.241001 5.571285 26 C 3.312726 2.514789 1.525449 2.537096 3.000091 27 C 3.714719 3.580272 2.535294 3.621694 3.665539 28 C 4.381185 4.715812 3.805695 4.765106 4.657534 29 C 4.703030 5.072918 4.347160 5.118547 5.098348 30 C 4.386482 4.384754 3.844005 4.417000 4.641242 31 C 3.696647 3.103812 2.557418 3.121891 3.619735 32 H 3.128812 4.457660 5.221266 6.625645 7.626152 33 H 1.080463 2.866003 3.582464 4.881407 5.917491 34 H 4.338323 2.647756 1.931231 2.503919 3.102250 35 H 4.929648 2.743645 2.164488 1.092105 2.154426 36 H 8.154774 5.767017 5.886584 4.952447 5.664162 37 H 8.592983 6.547808 6.816117 6.306867 7.048660 38 H 10.053819 8.333398 8.555030 8.272106 8.869221 39 H 8.586128 7.286552 6.950346 7.077769 7.223784 40 H 6.827432 5.151407 4.641193 4.617595 4.798717 41 H 3.987635 3.823207 2.730369 3.865648 3.818618 42 H 5.533644 6.119654 5.429922 6.168927 6.062162 43 H 5.039567 5.061267 4.689257 5.087835 5.352308 44 H 2.734938 1.090096 2.183881 2.822812 4.233000 45 H 3.301405 1.089498 2.177311 2.731745 4.177413 46 H 6.054633 4.216480 2.778101 2.167473 1.091062 47 H 6.849324 4.714011 3.512352 2.172935 1.092074 48 H 5.884424 4.246135 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718319 3.028602 2.501398 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762726 2.453572 2.418297 25 C 4.158730 3.753413 2.486609 3.719396 1.397762 26 C 3.869810 6.254700 5.767874 10.308116 6.777405 27 C 4.880025 7.248863 6.573118 10.557981 7.394235 28 C 6.129723 8.535389 7.921593 11.895690 8.771848 29 C 6.575768 8.987862 8.559760 12.934495 9.560388 30 C 5.868093 8.212986 7.964359 12.740853 9.099205 31 C 4.528530 6.855008 6.612110 11.494045 7.768913 32 H 6.749535 7.925267 7.022328 8.811528 7.094398 33 H 5.745181 7.656587 7.228628 11.258598 8.076305 34 H 2.469008 4.220084 3.205842 7.110664 3.805750 35 H 2.119846 4.263610 4.330989 9.801671 5.703153 36 H 3.490551 1.079160 2.204015 6.596967 2.931543 37 H 4.821479 2.743569 2.723889 4.582662 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401870 39 H 6.182470 5.870417 4.631772 2.672967 3.401105 40 H 3.779342 4.020175 2.684690 4.592766 2.146741 41 H 4.903651 7.155054 6.305174 9.805942 6.940200 42 H 7.639350 10.053370 9.635629 13.953589 10.630646 43 H 6.506941 8.764968 8.657319 13.625806 9.867029 44 H 3.398071 5.168828 5.020383 9.876360 6.133989 45 H 2.560507 3.945805 3.543685 8.122095 4.482021 46 H 2.769921 4.798387 4.201933 8.595246 5.103498 47 H 2.685970 4.466541 4.389353 9.435922 5.581506 48 H 3.436685 5.699899 5.408056 10.257145 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040928 9.082736 9.042473 7.942099 6.732785 27 C 8.717611 9.627895 9.390097 8.176924 7.091244 28 C 10.097784 11.009915 10.750463 9.516749 8.453439 29 C 10.848443 11.859608 11.726852 10.548751 9.404935 30 C 10.320839 11.430485 11.459379 10.376022 9.145147 31 C 8.966049 10.097991 10.185418 9.152678 7.891675 32 H 7.855165 8.292054 8.021301 7.269145 6.774990 33 H 9.084524 10.038648 10.091954 9.193935 8.147602 34 H 5.126743 6.014305 5.856822 4.743213 3.560478 35 H 6.797682 8.066561 8.396301 7.543762 6.170795 36 H 2.929182 4.245963 5.260080 5.268896 4.273255 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389395 2.141722 1.082834 41 H 8.282475 9.078494 8.709040 7.443229 6.458446 42 H 11.925498 12.926104 12.765302 11.566952 10.444316 43 H 11.040967 12.202756 12.315634 11.279268 10.015933 44 H 7.088959 8.242581 8.555199 7.784516 6.554298 45 H 5.413287 6.510764 6.810459 6.097291 4.912041 46 H 6.457268 7.444861 7.323666 6.168295 4.937981 47 H 6.777352 7.933162 8.086344 7.122112 5.810003 48 H 7.837648 8.941652 8.944169 7.835809 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656158 5.649890 6.484472 7.252520 7.258349 33 H 3.142391 3.628074 4.034490 4.052563 3.612979 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759145 4.034348 4.986160 5.041301 4.089315 36 H 7.308609 8.324102 9.605189 10.027080 9.208004 37 H 8.336875 9.153594 10.518978 11.155287 10.503671 38 H 10.057963 10.648574 12.032176 12.851708 12.376188 39 H 8.168816 8.220390 9.508606 10.633606 10.601847 40 H 5.918498 6.160941 7.501479 8.502954 8.335510 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955990 4.024018 45 H 3.460243 4.489881 5.708542 6.125554 5.417828 46 H 3.319323 3.650746 4.733159 5.439830 5.223300 47 H 4.010573 4.727221 5.639673 5.964329 5.413316 48 H 2.673697 3.195869 3.932198 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949101 4.921866 0.000000 35 H 2.822895 7.125379 4.809201 3.502665 0.000000 36 H 7.853034 8.730505 8.587343 5.259505 5.208006 37 H 9.127660 8.313614 9.264230 5.654082 6.806385 38 H 11.028609 9.041859 10.877336 7.036127 8.933877 39 H 9.453448 7.321559 9.463928 5.025882 8.083229 40 H 7.139988 6.421313 7.561612 2.777037 5.630784 41 H 3.363077 5.298593 4.172473 3.177008 4.518752 42 H 3.383904 8.037455 4.816936 6.932151 6.048101 43 H 2.131886 8.047883 4.133100 6.555889 4.557098 44 H 2.787649 5.156053 2.701682 3.637419 2.575943 45 H 4.093567 4.586327 3.795195 2.552122 3.022839 46 H 4.244906 7.387742 6.231191 2.675534 3.059591 47 H 4.434743 8.578283 6.847057 3.910620 2.518633 48 H 3.076735 7.890722 5.746365 3.774071 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317701 0.000000 38 H 4.710014 2.458074 0.000000 39 H 6.280619 4.949822 4.294459 0.000000 40 H 4.741501 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829845 10.121399 7.383998 5.482467 42 H 11.088501 12.237679 13.923296 11.611159 9.522231 43 H 9.710575 11.139592 13.116408 11.558300 9.249035 44 H 6.064613 7.097605 9.047575 8.299388 6.114730 45 H 4.854305 5.511668 7.327048 6.669179 4.602786 46 H 5.806692 6.889499 8.470158 6.394150 4.056601 47 H 5.354167 6.961417 8.863248 7.540354 5.150512 48 H 6.693266 8.112035 9.929982 8.103353 5.716701 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498825 0.000000 45 H 4.572743 7.183110 6.061509 1.771511 0.000000 46 H 3.491720 6.394757 6.057128 4.763916 4.402880 47 H 4.895601 6.878811 5.992314 4.923312 4.823436 48 H 3.557416 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724191 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4997572220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000023 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 4.58D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000000424 -0.000000499 2 9 0.000000078 0.000000012 0.000000014 3 9 0.000000562 0.000000886 0.000000430 4 8 0.000000003 0.000000259 0.000000078 5 7 -0.000000220 -0.000000113 0.000000328 6 7 -0.000000459 0.000000131 0.000000376 7 7 -0.000000482 0.000000344 0.000000824 8 7 0.000000103 -0.000000294 -0.000000179 9 7 -0.000000466 -0.000000414 -0.000000051 10 6 -0.000000293 0.000000361 0.000000725 11 6 0.000000012 0.000000483 0.000000656 12 6 -0.000000228 0.000000070 0.000000275 13 6 0.000000393 0.000000059 -0.000000007 14 6 0.000000060 -0.000000271 -0.000000247 15 6 0.000000576 0.000000066 -0.000000424 16 6 -0.000000148 -0.000000144 -0.000000303 17 6 -0.000000292 -0.000000587 -0.000000378 18 6 -0.000000152 -0.000000291 -0.000000558 19 6 -0.000000249 -0.000000328 -0.000000056 20 6 -0.000000198 -0.000000404 -0.000000183 21 6 -0.000000352 -0.000000501 -0.000000214 22 6 -0.000000363 -0.000000609 -0.000000246 23 6 -0.000000417 -0.000000366 -0.000000148 24 6 -0.000000064 -0.000000233 -0.000000046 25 6 -0.000000086 -0.000000262 -0.000000208 26 6 0.000000145 0.000000354 0.000000093 27 6 0.000000341 0.000000556 0.000000169 28 6 0.000000620 0.000000614 0.000000145 29 6 0.000000424 0.000000624 0.000000333 30 6 0.000000371 0.000000386 0.000000082 31 6 0.000000330 0.000000183 0.000000024 32 1 -0.000000477 0.000000320 0.000000864 33 1 -0.000000228 0.000000207 0.000000529 34 1 0.000000047 0.000000066 0.000000083 35 1 0.000000136 -0.000000140 -0.000000325 36 1 -0.000000297 -0.000000775 -0.000000548 37 1 -0.000000509 -0.000000690 -0.000000421 38 1 -0.000000559 -0.000000715 -0.000000310 39 1 -0.000000065 -0.000000066 -0.000000025 40 1 0.000000025 -0.000000044 -0.000000181 41 1 0.000000403 0.000000525 0.000000237 42 1 0.000000606 0.000000735 0.000000265 43 1 0.000000365 0.000000345 0.000000065 44 1 -0.000000182 -0.000000059 0.000000104 45 1 -0.000000253 -0.000000116 0.000000104 46 1 0.000000410 0.000000132 -0.000000350 47 1 0.000000425 -0.000000072 -0.000000565 48 1 0.000000526 0.000000199 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000367 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 0.000000058 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.41D-11 DEPred=-1.06D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.55018802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -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 0.000384 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.834188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973640 7.928276 6.666311 2 9 0 -2.012124 10.806866 2.820636 3 9 0 2.347923 9.408358 -0.072983 4 8 0 1.087461 8.426223 4.446918 5 7 0 1.127607 11.186077 5.097255 6 7 0 2.117636 10.906758 5.974744 7 7 0 2.737432 12.579379 4.591105 8 7 0 -0.487010 7.382613 6.488842 9 7 0 3.761065 4.252780 12.000360 10 6 0 3.055607 11.765442 5.631117 11 6 0 1.519807 12.182367 4.282827 12 6 0 -0.105035 10.428597 5.106128 13 6 0 -0.056470 9.192654 4.168622 14 6 0 -1.346575 8.331810 4.367056 15 6 0 -1.353526 7.107228 3.441429 16 6 0 -1.470720 7.876727 5.798014 17 6 0 -2.190356 7.236002 8.031299 18 6 0 -0.870743 7.018994 7.765149 19 6 0 2.981802 4.724008 11.286735 20 6 0 0.123781 6.437848 8.684453 21 6 0 -0.112237 6.381161 10.061848 22 6 0 0.818516 5.818595 10.917111 23 6 0 2.013407 5.306769 10.403154 24 6 0 2.264213 5.366793 9.030209 25 6 0 1.324719 5.928538 8.182369 26 6 0 0.058018 9.654070 2.719147 27 6 0 1.168250 9.311375 1.951940 28 6 0 1.265855 9.754705 0.644580 29 6 0 0.293957 10.539150 0.050135 30 6 0 -0.818778 10.888940 0.804418 31 6 0 -0.913280 10.444063 2.109440 32 1 0 4.001386 11.812077 6.152081 33 1 0 0.892602 12.581567 3.498830 34 1 0 0.947414 8.008159 5.317032 35 1 0 -2.208151 8.960405 4.132004 36 1 0 -2.740278 7.011964 8.932397 37 1 0 -1.024482 6.795827 10.475521 38 1 0 0.629866 5.780473 11.983612 39 1 0 3.192027 4.971291 8.633547 40 1 0 1.514417 5.970845 7.117120 41 1 0 1.950691 8.702584 2.383670 42 1 0 0.410658 10.865273 -0.976102 43 1 0 -1.614036 11.500580 0.395482 44 1 0 -0.926984 11.085914 4.822155 45 1 0 -0.255367 10.104994 6.135539 46 1 0 -0.463336 6.500794 3.615252 47 1 0 -2.237212 6.493053 3.627206 48 1 0 -1.365136 7.414046 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898980 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233164 4.794044 0.000000 5 N 5.467671 3.896756 5.601857 2.835725 0.000000 6 N 5.938915 5.197432 6.234840 3.090076 1.352096 7 N 7.652162 5.369790 5.653389 4.471230 2.188382 8 N 2.551974 5.244732 7.429537 2.781642 4.360027 9 N 9.344389 12.670955 13.203885 9.034394 10.132057 10 C 7.221309 5.873634 6.212360 4.052939 2.082753 11 C 6.630939 4.062579 5.230103 3.784503 1.345254 12 C 4.112745 3.000592 5.820745 2.422003 1.446810 13 C 4.043140 2.871817 4.880455 1.404792 2.497625 14 C 2.845479 2.993371 5.875560 2.437175 3.847285 15 C 3.701183 3.808735 5.598840 2.951131 5.053196 16 C 1.736481 4.212317 7.169137 2.944774 4.265461 17 C 1.719293 6.319323 9.539102 5.000849 5.934692 18 C 2.540948 6.332372 8.803702 4.101891 5.336257 19 C 8.190417 11.559208 12.303988 8.004875 9.138163 20 C 3.986012 7.618055 9.511225 4.779018 6.035008 21 C 4.702219 8.696643 10.859609 6.094997 7.019374 22 C 6.074578 9.922111 11.662232 6.981078 7.923139 23 C 6.760690 10.195614 11.255415 6.787129 7.968906 24 C 6.291607 9.297325 9.960389 5.634839 7.115059 25 C 4.977275 7.980024 9.017035 4.499813 6.099057 26 C 5.267772 2.371651 3.619395 2.356386 3.024312 27 C 6.426003 3.620209 2.345494 2.648573 3.661853 28 C 7.587516 4.072764 1.343772 4.031682 4.679129 29 C 7.827365 3.614604 2.347897 4.942248 5.156249 30 C 6.911638 2.344343 3.604156 4.792340 4.722833 31 C 5.598155 1.358265 4.058460 3.679463 3.693622 32 H 7.999959 6.947754 6.874825 4.781480 3.124603 33 H 6.828900 3.470871 4.994502 4.266582 2.134850 34 H 4.147480 4.777407 5.742320 0.975443 3.190601 35 H 2.841474 2.273221 6.216139 3.353442 4.124633 36 H 2.455449 7.230844 10.617408 6.063929 6.862366 37 H 4.426256 8.698341 11.378460 6.592613 7.268530 38 H 6.772887 10.779836 12.707271 8.000696 8.768706 39 H 7.115421 9.743052 9.808350 5.821822 7.442496 40 H 4.917054 7.367725 8.013040 3.652554 5.606079 41 H 6.571880 4.508087 2.586707 2.253561 3.769449 42 H 8.859227 4.504276 2.586739 5.984661 6.123936 43 H 7.343921 2.553641 4.504882 5.758809 5.451805 44 H 4.190512 2.293791 6.123853 3.357491 2.075345 45 H 3.522617 3.816727 6.768173 2.733660 2.039458 46 H 4.200987 4.644612 5.473590 2.608432 5.165201 47 H 3.440690 4.394338 6.573725 3.932242 5.958819 48 H 4.593712 3.480175 4.883783 3.354574 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403499 0.000000 9 N 9.126026 11.192728 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874464 0.000000 11 C 2.201627 1.317294 5.650792 11.289903 2.085760 12 C 2.433803 3.601490 3.366870 10.030846 3.471660 13 C 3.305596 4.410701 2.974059 10.015590 4.294549 14 C 4.606059 5.896707 2.478266 10.049568 5.724237 15 C 5.736121 6.928357 3.180159 10.371221 6.777474 16 C 4.699853 6.424960 1.299645 8.886713 5.969724 17 C 6.021848 8.041747 2.302619 7.750643 7.334632 18 C 5.220217 7.349242 1.381459 6.858761 6.519133 19 C 8.196977 10.324632 6.490039 1.156965 9.031792 20 C 5.593669 7.829755 2.467054 5.385128 6.804537 21 C 6.492902 8.744572 3.729576 4.826003 7.658792 22 C 7.211388 9.455622 4.874435 3.504825 8.265066 23 C 7.140137 9.337825 5.087539 2.591576 8.097715 24 C 6.328394 8.482392 4.253388 3.507619 7.288542 25 C 5.503181 7.689384 2.874844 4.829183 6.601085 26 C 4.050947 4.386447 4.434769 11.359024 4.682201 27 C 4.430523 4.484125 5.200335 11.544818 4.808421 28 C 5.519367 5.071428 6.546354 12.862776 5.666730 29 C 6.209826 5.545585 7.213223 13.940846 6.346484 30 C 5.946017 5.462894 6.687082 13.797199 6.251091 31 C 4.933672 4.903666 5.360349 12.570274 5.468118 32 H 2.097515 2.150112 6.315003 9.560497 1.080776 33 H 3.230456 2.143937 6.154073 12.242255 3.145044 34 H 3.194352 4.962579 1.954998 8.166173 4.319758 35 H 5.088852 6.145448 3.317595 10.940946 6.150018 36 H 6.893218 8.935784 3.344482 7.700192 8.190622 37 H 6.857817 9.067956 4.065317 5.629714 8.050619 38 H 8.037334 10.262364 5.831532 3.484040 9.058602 39 H 6.591913 8.627340 4.893827 3.489340 7.429245 40 H 5.102170 7.179780 2.528544 5.643156 6.177446 41 H 4.216879 4.530041 4.953498 10.749835 4.598679 42 H 7.157497 6.272626 8.286140 14.944526 7.173660 43 H 6.738410 6.140222 7.440220 14.700188 7.020512 44 H 3.260409 3.963807 4.084833 10.963401 4.120341 45 H 2.509945 4.179079 2.754966 9.207403 3.738193 46 H 5.625046 6.938761 3.005941 9.654489 6.645540 47 H 6.629965 7.919568 3.470372 10.540771 7.734836 48 H 6.094970 6.952545 4.187810 11.337938 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381727 1.552041 0.000000 14 C 4.801044 2.546402 1.563586 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481805 17 C 7.230689 4.806022 4.827238 3.916560 4.667309 18 C 6.670961 4.391138 4.280519 3.673818 4.351485 19 C 10.335341 8.959397 8.936857 8.923735 9.274892 20 C 7.370393 5.364964 5.292841 4.938518 5.488151 21 C 8.349529 6.398511 6.529756 6.144859 6.774801 22 C 9.219714 7.474797 7.595523 7.342145 7.890765 23 C 9.218237 7.666772 7.632422 7.541541 7.939994 24 C 8.339294 6.828880 6.607405 6.601070 6.881251 25 C 7.372575 5.635422 5.354651 5.241006 5.571249 26 C 3.312734 2.514788 1.525448 2.537096 3.000092 27 C 3.714731 3.580271 2.535294 3.621696 3.665542 28 C 4.381196 4.715811 3.805695 4.765107 4.657537 29 C 4.703036 5.072917 4.347159 5.118545 5.098349 30 C 4.386486 4.384752 3.844004 4.416997 4.641242 31 C 3.696651 3.103810 2.557417 3.121888 3.619735 32 H 3.128811 4.457660 5.221272 6.625652 7.626161 33 H 1.080463 2.866002 3.582470 4.881410 5.917497 34 H 4.338344 2.647763 1.931231 2.503915 3.102239 35 H 4.929651 2.743648 2.164489 1.092104 2.154424 36 H 8.154746 5.766994 5.886577 4.952448 5.664176 37 H 8.592885 6.547731 6.816069 6.306849 7.048666 38 H 10.053771 8.333361 8.555004 8.272096 8.869217 39 H 8.586308 7.286664 6.950409 7.077778 7.223736 40 H 6.827609 5.151530 4.641269 4.617606 4.798663 41 H 3.987649 3.823206 2.730370 3.865651 3.818621 42 H 5.533650 6.119653 5.429922 6.168925 6.062163 43 H 5.039569 5.061267 4.689256 5.087832 5.352308 44 H 2.734935 1.090096 2.183881 2.822811 4.233000 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054650 4.216483 2.778105 2.167474 1.091061 47 H 6.849330 4.714011 3.512352 2.172934 1.092074 48 H 5.884428 4.246132 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028607 2.501398 3.717469 1.398619 22 C 5.973413 4.403438 3.772190 2.452457 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453572 2.418296 25 C 4.158734 3.753403 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767873 10.308132 6.777410 27 C 4.880027 7.248863 6.573120 10.557997 7.394241 28 C 6.129724 8.535389 7.921594 11.895707 8.771854 29 C 6.575766 8.987857 8.559759 12.934511 9.560391 30 C 5.868088 8.212976 7.964355 12.740869 9.099207 31 C 4.528524 6.854997 6.612106 11.494061 7.768915 32 H 6.749540 7.925250 7.022342 8.811637 7.094439 33 H 5.745177 7.656563 7.228629 11.258661 8.076326 34 H 2.469005 4.220079 3.205841 7.110677 3.805754 35 H 2.119847 4.263611 4.330990 9.801675 5.703156 36 H 3.490552 1.079160 2.204014 6.596957 2.931539 37 H 4.821467 2.743581 2.723886 4.582664 2.157448 38 H 6.860638 5.068826 4.645556 2.670835 3.401869 39 H 6.182476 5.870405 4.631771 2.672966 3.401105 40 H 3.779348 4.020160 2.684687 4.592767 2.146740 41 H 4.903656 7.155057 6.305179 9.805958 6.940209 42 H 7.639348 10.053365 9.635627 13.953604 10.630649 43 H 6.506935 8.764957 8.657314 13.625822 9.867031 44 H 3.398063 5.168804 5.020380 9.876399 6.134001 45 H 2.560504 3.945782 3.543686 8.122136 4.482039 46 H 2.769921 4.798395 4.201922 8.595207 5.103476 47 H 2.685977 4.466565 4.389353 9.435889 5.581495 48 H 3.436686 5.699909 5.408050 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040907 9.082723 9.042485 7.942137 6.732824 27 C 8.717592 9.627882 9.390111 8.176965 7.091284 28 C 10.097766 11.009903 10.750476 9.516788 8.453477 29 C 10.848423 11.859594 11.726864 10.548787 9.404969 30 C 10.320818 11.430472 11.459390 10.376057 9.145180 31 C 8.966027 10.097977 10.185430 9.152714 7.891709 32 H 7.855127 8.292045 8.021392 7.269325 6.775150 33 H 9.084489 10.038634 10.092006 9.194043 8.147703 34 H 5.126720 6.014290 5.856832 4.743253 3.560525 35 H 6.797676 8.066558 8.396304 7.543772 6.170805 36 H 2.929193 4.245967 5.260070 5.268879 4.273237 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282457 9.078482 8.709054 7.443271 6.458489 42 H 11.925478 12.926091 12.765314 11.566987 10.444350 43 H 11.040946 12.202743 12.315646 11.279302 10.015964 44 H 7.088928 8.242567 8.555231 7.784588 6.554367 45 H 5.413254 6.510751 6.810495 6.097372 4.912125 46 H 6.457258 7.444842 7.323630 6.168244 4.937931 47 H 6.777364 7.933163 8.086316 7.122059 5.809951 48 H 7.837641 8.941639 8.944141 7.835772 6.553193 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656164 5.649899 6.484480 7.252525 7.258351 33 H 3.142399 3.628086 4.034502 4.052572 3.612985 34 H 3.201415 3.615382 4.998363 5.879892 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089307 36 H 7.308602 8.324102 9.605188 10.027074 9.207993 37 H 8.336828 9.153551 10.518935 11.155242 10.503624 38 H 10.057936 10.648547 12.032150 12.851681 12.376161 39 H 8.168877 8.220454 9.508668 10.633665 10.601904 40 H 5.918565 6.161011 7.501543 8.503012 8.335566 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728196 3.972044 4.902325 4.955989 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319333 3.650760 4.733173 5.439842 5.223309 47 H 4.010572 4.727222 5.639673 5.964324 5.413309 48 H 2.673693 3.195864 3.932194 4.244262 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509098 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949127 4.921883 0.000000 35 H 2.822888 7.125384 4.809199 3.502663 0.000000 36 H 7.853022 8.730480 8.587313 5.259500 5.208008 37 H 9.127612 8.313499 9.264136 5.654036 6.806370 38 H 11.028582 9.041800 10.877290 7.036100 8.933870 39 H 9.453504 7.321823 9.464089 5.025945 8.083244 40 H 7.140046 6.421551 7.561767 2.777131 5.630799 41 H 3.363076 5.298605 4.172486 3.177012 4.518751 42 H 3.383903 8.037460 4.816944 6.932153 6.048093 43 H 2.131886 8.047883 4.133102 6.555889 4.557089 44 H 2.787648 5.156050 2.701677 3.637423 2.575944 45 H 4.093567 4.586323 3.795192 2.552127 3.022846 46 H 4.244914 7.387759 6.231206 2.675522 3.059591 47 H 4.434737 8.578294 6.847059 3.910614 2.518629 48 H 3.076734 7.890723 5.746368 3.774055 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317736 0.000000 38 H 4.710027 2.458078 0.000000 39 H 6.280597 4.949823 4.294459 0.000000 40 H 4.741475 4.290158 4.949890 2.472455 0.000000 41 H 8.230991 8.829804 10.121373 7.384065 5.482544 42 H 11.088496 12.237634 13.923269 11.611218 9.522287 43 H 9.710562 11.139545 13.116381 11.558354 9.249087 44 H 6.064585 7.097528 9.047538 8.299492 6.114838 45 H 4.854279 5.511585 7.327010 6.669293 4.602915 46 H 5.806702 6.889500 8.470147 6.394086 4.056529 47 H 5.354194 6.961451 8.863262 7.540281 5.150429 48 H 6.693281 8.112036 9.929974 8.103306 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954641 4.498824 0.000000 45 H 4.572742 7.183109 6.061509 1.771511 0.000000 46 H 3.491734 6.394770 6.057136 4.763918 4.402881 47 H 4.895605 6.878806 5.992305 4.923310 4.823439 48 H 3.557408 5.140399 4.555963 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985476633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 0.000022 -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 3.77D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000351 -0.000000588 -0.000000510 2 9 0.000000064 0.000000092 -0.000000186 3 9 0.000000786 0.000000798 0.000000254 4 8 0.000000396 0.000000154 0.000000067 5 7 -0.000000502 0.000000425 0.000000425 6 7 -0.000000057 0.000000102 0.000000678 7 7 -0.000000162 0.000000267 0.000000874 8 7 -0.000000276 -0.000000142 -0.000000541 9 7 -0.000000440 -0.000000286 -0.000000124 10 6 -0.000000351 0.000000372 0.000000661 11 6 -0.000000582 -0.000000090 0.000000538 12 6 0.000000062 -0.000000088 -0.000000048 13 6 -0.000000408 0.000000141 0.000000179 14 6 0.000000352 0.000000249 -0.000000191 15 6 0.000000115 0.000000032 -0.000000298 16 6 0.000000308 -0.000000403 -0.000000221 17 6 -0.000000214 -0.000000375 -0.000000592 18 6 -0.000000049 -0.000000567 -0.000000115 19 6 -0.000000340 -0.000000507 0.000000048 20 6 -0.000000227 -0.000000341 -0.000000339 21 6 -0.000000405 -0.000000689 -0.000000283 22 6 -0.000000582 -0.000000470 -0.000000304 23 6 -0.000000144 -0.000000425 -0.000000102 24 6 -0.000000260 -0.000000155 -0.000000183 25 6 0.000000089 -0.000000146 -0.000000218 26 6 0.000000382 0.000000200 0.000000064 27 6 0.000000495 0.000000378 0.000000225 28 6 0.000000257 0.000000746 0.000000493 29 6 0.000000585 0.000000578 0.000000052 30 6 0.000000367 0.000000384 0.000000214 31 6 0.000000160 0.000000379 -0.000000014 32 1 -0.000000432 0.000000315 0.000000861 33 1 -0.000000139 0.000000417 0.000000521 34 1 0.000000123 0.000000101 -0.000000076 35 1 0.000000107 -0.000000109 -0.000000229 36 1 -0.000000298 -0.000000648 -0.000000617 37 1 -0.000000425 -0.000000776 -0.000000313 38 1 -0.000000595 -0.000000717 -0.000000205 39 1 0.000000049 -0.000000037 -0.000000051 40 1 0.000000111 -0.000000069 -0.000000067 41 1 0.000000381 0.000000548 0.000000269 42 1 0.000000592 0.000000742 0.000000312 43 1 0.000000306 0.000000380 0.000000114 44 1 -0.000000223 -0.000000101 0.000000162 45 1 -0.000000310 -0.000000171 0.000000134 46 1 0.000000584 0.000000098 -0.000000313 47 1 0.000000558 -0.000000076 -0.000000598 48 1 0.000000543 0.000000078 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000085 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= 1.68D-11 DEPred=-3.83D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.78789105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38610 0.61390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 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0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13799 D108 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000029 0.000004 NO Predicted change in Energy=-4.030416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928280 6.666315 2 9 0 -2.012121 10.806874 2.820635 3 9 0 2.347918 9.408342 -0.072983 4 8 0 1.087456 8.426220 4.446918 5 7 0 1.127614 11.186074 5.097252 6 7 0 2.117647 10.906750 5.974735 7 7 0 2.737444 12.579366 4.591090 8 7 0 -0.487014 7.382619 6.488846 9 7 0 3.761071 4.252788 12.000358 10 6 0 3.055622 11.765428 5.631101 11 6 0 1.519815 12.182360 4.282820 12 6 0 -0.105030 10.428598 5.106129 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346580 8.331817 4.367060 15 6 0 -1.353539 7.107234 3.441434 16 6 0 -1.470724 7.876733 5.798018 17 6 0 -2.190360 7.236005 8.031302 18 6 0 -0.870747 7.018996 7.765152 19 6 0 2.981806 4.724015 11.286734 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112262 6.381111 10.061845 22 6 0 0.818493 5.818546 10.917106 23 6 0 2.013409 5.306774 10.403154 24 6 0 2.264238 5.366850 9.030216 25 6 0 1.324741 5.928593 8.182377 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168247 9.311367 1.951940 28 6 0 1.265852 9.754695 0.644580 29 6 0 0.293958 10.539143 0.050134 30 6 0 -0.818774 10.888939 0.804417 31 6 0 -0.913279 10.444065 2.109440 32 1 0 4.001405 11.812058 6.152058 33 1 0 0.892608 12.581565 3.498827 34 1 0 0.947410 8.008157 5.317033 35 1 0 -2.208154 8.960415 4.132011 36 1 0 -2.740283 7.011969 8.932400 37 1 0 -1.024528 6.795733 10.475516 38 1 0 0.629824 5.780384 11.983602 39 1 0 3.192071 4.971390 8.633557 40 1 0 1.514458 5.970939 7.117133 41 1 0 1.950685 8.702574 2.383671 42 1 0 0.410660 10.865264 -0.976104 43 1 0 -1.614030 11.500582 0.395481 44 1 0 -0.926978 11.085918 4.822157 45 1 0 -0.255362 10.104996 6.135540 46 1 0 -0.463349 6.500798 3.615254 47 1 0 -2.237225 6.493060 3.627216 48 1 0 -1.365154 7.414050 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467678 3.896757 5.601857 2.835726 0.000000 6 N 5.938925 5.197433 6.234833 3.090073 1.352097 7 N 7.652169 5.369787 5.653379 4.471227 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360026 9 N 9.344392 12.670955 13.203874 9.034390 10.132050 10 C 7.221318 5.873633 6.212348 4.052934 2.082753 11 C 6.630945 4.062576 5.230101 3.784502 1.345254 12 C 4.112751 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701178 3.808735 5.598840 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265463 17 C 1.719293 6.319329 9.539101 5.000850 5.934698 18 C 2.540948 6.332377 8.803700 4.101892 5.336260 19 C 8.190420 11.559209 12.303979 8.004871 9.138158 20 C 3.986013 7.618058 9.511221 4.779017 6.035009 21 C 4.702219 8.696664 10.859620 6.095014 7.019412 22 C 6.074579 9.922128 11.662239 6.981091 7.923169 23 C 6.760693 10.195616 11.255408 6.787126 7.968902 24 C 6.291610 9.297311 9.960366 5.634818 7.115018 25 C 4.977279 7.980009 9.017012 4.499788 6.099013 26 C 5.267775 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648570 3.661852 28 C 7.587517 4.072764 1.343772 4.031680 4.679128 29 C 7.827368 3.614604 2.347897 4.942246 5.156249 30 C 6.911643 2.344343 3.604156 4.792339 4.722832 31 C 5.598160 1.358265 4.058460 3.679462 3.693621 32 H 7.999969 6.947753 6.874809 4.781475 3.124604 33 H 6.828906 3.470868 4.994507 4.266584 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190601 35 H 2.841474 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230850 10.617406 6.063930 6.862371 37 H 4.426255 8.698379 11.378486 6.592644 7.268599 38 H 6.772886 10.779862 12.707288 8.000717 8.768757 39 H 7.115426 9.743026 9.808312 5.821787 7.442428 40 H 4.917060 7.367694 8.013000 3.652504 5.605997 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859230 4.504276 2.586739 5.984660 6.123936 43 H 7.343926 2.553641 4.504882 5.758809 5.451805 44 H 4.190518 2.293795 6.123855 3.357491 2.075344 45 H 3.522624 3.816731 6.768172 2.733660 2.039459 46 H 4.200983 4.644610 5.473584 2.608431 5.165200 47 H 3.440681 4.394341 6.573727 3.932241 5.958819 48 H 4.593707 3.480174 4.883788 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403498 0.000000 9 N 9.126017 11.192719 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874455 0.000000 11 C 2.201627 1.317294 5.650790 11.289895 2.085760 12 C 2.433804 3.601489 3.366869 10.030841 3.471661 13 C 3.305595 4.410698 2.974059 10.015587 4.294546 14 C 4.606058 5.896704 2.478267 10.049568 5.724235 15 C 5.736120 6.928354 3.180160 10.371224 6.777471 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021857 8.041754 2.302619 7.750647 7.334641 18 C 5.220223 7.349246 1.381459 6.858762 6.519138 19 C 8.196970 10.324626 6.490040 1.156965 9.031785 20 C 5.593671 7.829757 2.467054 5.385129 6.804539 21 C 6.492948 8.744618 3.729582 4.826003 7.658841 22 C 7.211425 9.455661 4.874440 3.504826 8.265108 23 C 7.140133 9.337821 5.087540 2.591576 8.097711 24 C 6.328344 8.482343 4.253384 3.507619 7.288489 25 C 5.503129 7.689333 2.874838 4.829183 6.601031 26 C 4.050943 4.386441 4.434768 11.359019 4.682195 27 C 4.430518 4.484117 5.200333 11.544811 4.808411 28 C 5.519360 5.071419 6.546352 12.862767 5.666719 29 C 6.209821 5.545576 7.213222 13.940839 6.346475 30 C 5.946013 5.462886 6.687083 13.797195 6.251084 31 C 4.933670 4.903659 5.360350 12.570271 5.468113 32 H 2.097515 2.150111 6.315003 9.560488 1.080776 33 H 3.230456 2.143937 6.154073 12.242248 3.145044 34 H 3.194350 4.962577 1.954998 8.166170 4.319755 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893228 8.935792 3.344482 7.700199 8.190633 37 H 6.857898 9.068038 4.065329 5.629713 8.050705 38 H 8.037396 10.262429 5.831538 3.484041 9.058671 39 H 6.591830 8.627254 4.893820 3.489341 7.429153 40 H 5.102073 7.179687 2.528532 5.643155 6.177345 41 H 4.216872 4.530033 4.953496 10.749826 4.598669 42 H 7.157492 6.272616 8.286139 14.944519 7.173651 43 H 6.738407 6.140215 7.440221 14.700184 7.020506 44 H 3.260411 3.963807 4.084831 10.963395 4.120343 45 H 2.509948 4.179081 2.754964 9.207397 3.738195 46 H 5.625043 6.938755 3.005944 9.654494 6.645534 47 H 6.629964 7.919564 3.470371 10.540772 7.734833 48 H 6.094971 6.952544 4.187811 11.337942 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230694 4.806026 4.827239 3.916559 4.667305 18 C 6.670963 4.391140 4.280520 3.673819 4.351484 19 C 10.335335 8.959392 8.936854 8.923735 9.274895 20 C 7.370393 5.364963 5.292841 4.938518 5.488152 21 C 8.349568 6.398541 6.529773 6.144865 6.774796 22 C 9.219747 7.474819 7.595537 7.342151 7.890761 23 C 9.218232 7.666769 7.632421 7.541542 7.939997 24 C 8.339251 6.828849 6.607386 6.601065 6.881259 25 C 7.372530 5.635387 5.354629 5.241000 5.571258 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714728 3.580271 2.535294 3.621695 3.665542 28 C 4.381193 4.715812 3.805695 4.765107 4.657537 29 C 4.703033 5.072918 4.347160 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416999 4.641242 31 C 3.696647 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881409 5.917497 34 H 4.338343 2.647762 1.931231 2.503916 3.102241 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154751 5.766998 5.886577 4.952447 5.664172 37 H 8.592957 6.547786 6.816103 6.306862 7.048659 38 H 10.053826 8.333399 8.555026 8.272103 8.869210 39 H 8.586236 7.286614 6.950376 7.077770 7.223748 40 H 6.827526 5.151466 4.641226 4.617595 4.798680 41 H 3.987647 3.823205 2.730369 3.865650 3.818622 42 H 5.533647 6.119654 5.429922 6.168926 6.062163 43 H 5.039565 5.061268 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177312 2.731748 4.177414 46 H 6.054646 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714011 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254695 5.767874 10.308129 6.777409 27 C 4.880026 7.248862 6.573119 10.557991 7.394238 28 C 6.129724 8.535388 7.921594 11.895700 8.771851 29 C 6.575767 8.987859 8.559760 12.934505 9.560391 30 C 5.868090 8.212979 7.964357 12.740866 9.099208 31 C 4.528526 6.855000 6.612109 11.494059 7.768916 32 H 6.749542 7.925261 7.022348 8.811631 7.094443 33 H 5.745177 7.656567 7.228632 11.258656 8.076327 34 H 2.469006 4.220080 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305176 9.805951 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506937 8.764960 8.657317 13.625820 9.867032 44 H 3.398063 5.168807 5.020382 9.876394 6.134000 45 H 2.560505 3.945787 3.543689 8.122131 4.482039 46 H 2.769921 4.798393 4.201923 8.595211 5.103478 47 H 2.685974 4.466557 4.389349 9.435890 5.581492 48 H 3.436685 5.699906 5.408051 10.257119 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082735 9.042483 7.942118 6.732803 27 C 8.717606 9.627893 9.390106 8.176942 7.091261 28 C 10.097779 11.009913 10.750470 9.516766 8.453455 29 C 10.848438 11.859606 11.726860 10.548767 9.404949 30 C 10.320835 11.430486 11.459389 10.376039 9.145161 31 C 8.966045 10.097992 10.185429 9.152697 7.891691 32 H 7.855181 8.292092 8.021388 7.269267 6.775093 33 H 9.084525 10.038664 10.092003 9.194006 8.147663 34 H 5.126736 6.014303 5.856830 4.743234 3.560500 35 H 6.797683 8.066563 8.396304 7.543766 6.170798 36 H 2.929185 4.245963 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078490 8.709047 7.443247 6.458464 42 H 11.925493 12.926102 12.765309 11.566967 10.444330 43 H 11.040964 12.202758 12.315645 11.279285 10.015947 44 H 7.088956 8.242589 8.555227 7.784558 6.554335 45 H 5.413286 6.510775 6.810491 6.097340 4.912088 46 H 6.457254 7.444839 7.323634 6.168256 4.937944 47 H 6.777348 7.933150 8.086316 7.122072 5.809967 48 H 7.837639 8.941638 8.944145 7.835780 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252514 7.258343 33 H 3.142400 3.628089 4.034505 4.052573 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308603 8.324101 9.605187 10.027075 9.207996 37 H 8.336861 9.153579 10.518964 11.155273 10.503658 38 H 10.057958 10.648567 12.032169 12.851703 12.376184 39 H 8.168844 8.220418 9.508631 10.633630 10.601872 40 H 5.918526 6.160969 7.501503 8.502976 8.335531 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673696 3.195868 3.932198 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949123 4.921883 0.000000 35 H 2.822891 7.125382 4.809196 3.502663 0.000000 36 H 7.853025 8.730493 8.587317 5.259501 5.208007 37 H 9.127647 8.313591 9.264203 5.654066 6.806385 38 H 11.028606 9.041877 10.877340 7.036120 8.933879 39 H 9.453474 7.321721 9.464024 5.025912 8.083233 40 H 7.140011 6.421445 7.561694 2.777078 5.630787 41 H 3.363077 5.298592 4.172490 3.177009 4.518752 42 H 3.383904 8.037447 4.816946 6.932151 6.048097 43 H 2.131886 8.047876 4.133100 6.555889 4.557092 44 H 2.787651 5.156052 2.701676 3.637422 2.575941 45 H 4.093569 4.586327 3.795192 2.552126 3.022845 46 H 4.244911 7.387752 6.231204 2.675523 3.059591 47 H 4.434740 8.578290 6.847060 3.910613 2.518631 48 H 3.076735 7.890722 5.746370 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829829 10.121390 7.384026 5.482498 42 H 11.088497 12.237665 13.923290 11.611183 9.522251 43 H 9.710565 11.139579 13.116406 11.558324 9.249054 44 H 6.064588 7.097582 9.047575 8.299445 6.114780 45 H 4.854284 5.511645 7.327049 6.669242 4.602849 46 H 5.806700 6.889492 8.470140 6.394103 4.056554 47 H 5.354186 6.961426 8.863242 7.540304 5.150461 48 H 6.693277 8.112033 9.929971 8.103317 5.716667 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394765 6.057132 4.763916 4.402880 47 H 4.895605 6.878809 5.992309 4.923309 4.823438 48 H 3.557414 5.140401 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987848614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000028 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3093 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000158 -0.000000511 -0.000000548 2 9 0.000000133 0.000000049 -0.000000070 3 9 0.000000675 0.000000840 0.000000345 4 8 0.000000180 0.000000173 0.000000102 5 7 -0.000000218 0.000000231 0.000000414 6 7 -0.000000300 0.000000096 0.000000560 7 7 -0.000000309 0.000000397 0.000000758 8 7 -0.000000078 -0.000000238 -0.000000154 9 7 -0.000000362 -0.000000372 -0.000000011 10 6 -0.000000413 0.000000249 0.000000734 11 6 -0.000000326 0.000000198 0.000000545 12 6 -0.000000160 -0.000000058 0.000000120 13 6 0.000000019 0.000000154 0.000000001 14 6 0.000000195 0.000000004 -0.000000252 15 6 0.000000393 0.000000031 -0.000000384 16 6 0.000000085 -0.000000257 -0.000000314 17 6 -0.000000071 -0.000000579 -0.000000522 18 6 -0.000000121 -0.000000417 -0.000000280 19 6 -0.000000391 -0.000000405 -0.000000073 20 6 -0.000000212 -0.000000378 -0.000000335 21 6 -0.000000364 -0.000000603 -0.000000366 22 6 -0.000000405 -0.000000573 -0.000000234 23 6 -0.000000325 -0.000000344 -0.000000188 24 6 -0.000000181 -0.000000184 -0.000000139 25 6 -0.000000090 -0.000000186 -0.000000099 26 6 0.000000249 0.000000268 0.000000071 27 6 0.000000388 0.000000481 0.000000218 28 6 0.000000466 0.000000657 0.000000316 29 6 0.000000520 0.000000614 0.000000189 30 6 0.000000350 0.000000402 0.000000132 31 6 0.000000195 0.000000253 0.000000091 32 1 -0.000000437 0.000000325 0.000000869 33 1 -0.000000160 0.000000300 0.000000553 34 1 0.000000079 0.000000083 0.000000014 35 1 0.000000130 -0.000000111 -0.000000285 36 1 -0.000000301 -0.000000711 -0.000000573 37 1 -0.000000471 -0.000000690 -0.000000361 38 1 -0.000000556 -0.000000687 -0.000000268 39 1 -0.000000048 -0.000000061 -0.000000019 40 1 0.000000054 -0.000000079 -0.000000116 41 1 0.000000385 0.000000534 0.000000226 42 1 0.000000597 0.000000744 0.000000273 43 1 0.000000342 0.000000364 0.000000080 44 1 -0.000000203 -0.000000063 0.000000127 45 1 -0.000000253 -0.000000154 0.000000100 46 1 0.000000477 0.000000124 -0.000000331 47 1 0.000000473 -0.000000071 -0.000000570 48 1 0.000000529 0.000000159 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000027 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= 3.87D-11 DEPred=-4.03D-11 R=-9.59D-01 Trust test=-9.59D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.16255788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76356 0.23644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 -0.00000 0.00000 1.92158 A34 1.92808 0.00000 -0.00000 0.00000 -0.00000 1.92808 A35 1.93305 0.00000 -0.00000 0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 -0.00000 0.00000 -0.00000 1.92839 A43 2.11105 -0.00000 0.00000 -0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 -0.00000 0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 0.00000 -0.00000 0.00000 -0.00000 2.10800 A52 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 0.00000 2.07799 A54 2.09054 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.456144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928278 6.666313 2 9 0 -2.012121 10.806873 2.820635 3 9 0 2.347920 9.408347 -0.072982 4 8 0 1.087457 8.426220 4.446917 5 7 0 1.127612 11.186074 5.097253 6 7 0 2.117645 10.906752 5.974736 7 7 0 2.737440 12.579369 4.591093 8 7 0 -0.487013 7.382616 6.488844 9 7 0 3.761069 4.252786 12.000359 10 6 0 3.055618 11.765431 5.631103 11 6 0 1.519812 12.182362 4.282822 12 6 0 -0.105031 10.428597 5.106129 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346579 8.331815 4.367059 15 6 0 -1.353535 7.107232 3.441432 16 6 0 -1.470723 7.876730 5.798017 17 6 0 -2.190359 7.236005 8.031301 18 6 0 -0.870746 7.018995 7.765151 19 6 0 2.981805 4.724013 11.286735 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112256 6.381124 10.061846 22 6 0 0.818498 5.818559 10.917108 23 6 0 2.013409 5.306773 10.403155 24 6 0 2.264231 5.366836 9.030214 25 6 0 1.324736 5.928579 8.182375 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951940 28 6 0 1.265853 9.754698 0.644581 29 6 0 0.293959 10.539146 0.050134 30 6 0 -0.818775 10.888941 0.804418 31 6 0 -0.913279 10.444065 2.109440 32 1 0 4.001401 11.812062 6.152061 33 1 0 0.892604 12.581566 3.498829 34 1 0 0.947411 8.008156 5.317032 35 1 0 -2.208153 8.960412 4.132010 36 1 0 -2.740282 7.011969 8.932399 37 1 0 -1.024516 6.795757 10.475517 38 1 0 0.629835 5.780407 11.983605 39 1 0 3.192060 4.971365 8.633555 40 1 0 1.514448 5.970915 7.117130 41 1 0 1.950687 8.702576 2.383671 42 1 0 0.410661 10.865267 -0.976103 43 1 0 -1.614031 11.500583 0.395482 44 1 0 -0.926980 11.085916 4.822159 45 1 0 -0.255362 10.104994 6.135541 46 1 0 -0.463345 6.500797 3.615253 47 1 0 -2.237222 6.493058 3.627214 48 1 0 -1.365150 7.414049 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467676 3.896756 5.601857 2.835727 0.000000 6 N 5.938923 5.197432 6.234833 3.090074 1.352097 7 N 7.652167 5.369786 5.653380 4.471228 2.188382 8 N 2.551974 5.244735 7.429536 2.781642 4.360027 9 N 9.344391 12.670955 13.203877 9.034392 10.132051 10 C 7.221316 5.873631 6.212348 4.052935 2.082753 11 C 6.630943 4.062575 5.230101 3.784503 1.345254 12 C 4.112749 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701179 3.808735 5.598840 2.951131 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265462 17 C 1.719293 6.319327 9.539101 5.000849 5.934696 18 C 2.540948 6.332376 8.803701 4.101892 5.336259 19 C 8.190419 11.559209 12.303982 8.004873 9.138159 20 C 3.986013 7.618057 9.511222 4.779018 6.035008 21 C 4.702219 8.696658 10.859617 6.095010 7.019402 22 C 6.074579 9.922124 11.662237 6.981088 7.923161 23 C 6.760692 10.195616 11.255410 6.787127 7.968903 24 C 6.291609 9.297315 9.960372 5.634824 7.115028 25 C 4.977278 7.980013 9.017018 4.499795 6.099024 26 C 5.267774 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156248 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999968 6.947752 6.874810 4.781476 3.124603 33 H 6.828903 3.470866 4.994507 4.266584 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190601 35 H 2.841474 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230848 10.617406 6.063929 6.862368 37 H 4.426255 8.698369 11.378479 6.592636 7.268581 38 H 6.772886 10.779856 12.707283 8.000712 8.768743 39 H 7.115425 9.743032 9.808322 5.821796 7.442445 40 H 4.917059 7.367702 8.013010 3.652517 5.606017 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123935 43 H 7.343925 2.553641 4.504882 5.758809 5.451804 44 H 4.190515 2.293794 6.123856 3.357491 2.075345 45 H 3.522622 3.816731 6.768172 2.733659 2.039459 46 H 4.200984 4.644611 5.473585 2.608430 5.165200 47 H 3.440683 4.394341 6.573727 3.932241 5.958819 48 H 4.593708 3.480175 4.883787 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403499 0.000000 9 N 9.126019 11.192722 7.630127 0.000000 10 C 1.317273 1.358438 5.700441 9.874458 0.000000 11 C 2.201627 1.317294 5.650791 11.289898 2.085760 12 C 2.433803 3.601489 3.366869 10.030841 3.471660 13 C 3.305595 4.410698 2.974059 10.015588 4.294546 14 C 4.606059 5.896704 2.478267 10.049569 5.724235 15 C 5.736120 6.928354 3.180160 10.371223 6.777471 16 C 4.699856 6.424960 1.299644 8.886713 5.969725 17 C 6.021855 8.041752 2.302619 7.750646 7.334639 18 C 5.220221 7.349245 1.381459 6.858762 6.519137 19 C 8.196972 10.324629 6.490040 1.156965 9.031788 20 C 5.593670 7.829756 2.467054 5.385129 6.804539 21 C 6.492936 8.744606 3.729580 4.826003 7.658829 22 C 7.211416 9.455652 4.874439 3.504826 8.265098 23 C 7.140134 9.337823 5.087540 2.591577 8.097712 24 C 6.328357 8.482356 4.253385 3.507619 7.288503 25 C 5.503142 7.689346 2.874840 4.829183 6.601044 26 C 4.050943 4.386441 4.434769 11.359021 4.682195 27 C 4.430518 4.484118 5.200334 11.544813 4.808412 28 C 5.519360 5.071420 6.546352 12.862770 5.666720 29 C 6.209821 5.545576 7.213223 13.940841 6.346475 30 C 5.946013 5.462885 6.687083 13.797196 6.251083 31 C 4.933669 4.903659 5.360350 12.570272 5.468113 32 H 2.097515 2.150112 6.315004 9.560492 1.080776 33 H 3.230456 2.143937 6.154073 12.242250 3.145044 34 H 3.194351 4.962578 1.954998 8.166171 4.319756 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893225 8.935788 3.344482 7.700197 8.190630 37 H 6.857877 9.068017 4.065326 5.629714 8.050684 38 H 8.037380 10.262412 5.831536 3.484041 9.058654 39 H 6.591850 8.627277 4.893822 3.489340 7.429177 40 H 5.102097 7.179710 2.528535 5.643155 6.177370 41 H 4.216873 4.530035 4.953496 10.749828 4.598670 42 H 7.157491 6.272616 8.286140 14.944521 7.173650 43 H 6.738407 6.140214 7.440221 14.700185 7.020505 44 H 3.260411 3.963807 4.084830 10.963395 4.120342 45 H 2.509947 4.179080 2.754964 9.207397 3.738195 46 H 5.625043 6.938756 3.005943 9.654493 6.645534 47 H 6.629964 7.919565 3.470371 10.540772 7.734833 48 H 6.094971 6.952544 4.187811 11.337942 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806024 4.827238 3.916559 4.667307 18 C 6.670962 4.391138 4.280519 3.673819 4.351485 19 C 10.335337 8.959392 8.936855 8.923736 9.274895 20 C 7.370392 5.364962 5.292841 4.938518 5.488152 21 C 8.349558 6.398532 6.529769 6.144864 6.774798 22 C 9.219738 7.474812 7.595533 7.342149 7.890762 23 C 9.218234 7.666769 7.632421 7.541542 7.939997 24 C 8.339262 6.828855 6.607390 6.601066 6.881257 25 C 7.372541 5.635395 5.354635 5.241002 5.571256 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714729 3.580271 2.535294 3.621695 3.665542 28 C 4.381193 4.715812 3.805695 4.765107 4.657537 29 C 4.703033 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625650 7.626158 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338344 2.647762 1.931231 2.503915 3.102240 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154748 5.766995 5.886577 4.952447 5.664174 37 H 8.592938 6.547771 6.816094 6.306858 7.048661 38 H 10.053812 8.333388 8.555020 8.272102 8.869213 39 H 8.586254 7.286625 6.950385 7.077772 7.223746 40 H 6.827547 5.151481 4.641237 4.617598 4.798677 41 H 3.987648 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119654 5.429922 6.168926 6.062164 43 H 5.039564 5.061268 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177414 46 H 6.054646 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308130 6.777409 27 C 4.880026 7.248862 6.573119 10.557993 7.394239 28 C 6.129724 8.535388 7.921594 11.895702 8.771852 29 C 6.575767 8.987858 8.559759 12.934507 9.560391 30 C 5.868089 8.212979 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749542 7.925259 7.022347 8.811634 7.094442 33 H 5.745177 7.656565 7.228631 11.258658 8.076326 34 H 2.469006 4.220079 3.205842 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684688 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805953 6.940205 42 H 7.639349 10.053366 9.635628 13.953600 10.630648 43 H 6.506937 8.764959 8.657316 13.625821 9.867032 44 H 3.398062 5.168804 5.020379 9.876393 6.133998 45 H 2.560505 3.945785 3.543687 8.122131 4.482036 46 H 2.769921 4.798394 4.201924 8.595211 5.103478 47 H 2.685974 4.466559 4.389350 9.435890 5.581493 48 H 3.436685 5.699907 5.408051 10.257118 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042484 7.942123 6.732808 27 C 8.717602 9.627890 9.390107 8.176948 7.091267 28 C 10.097775 11.009910 10.750472 9.516772 8.453460 29 C 10.848434 11.859603 11.726861 10.548773 9.404954 30 C 10.320831 11.430482 11.459389 10.376044 9.145166 31 C 8.966040 10.097988 10.185429 9.152701 7.891695 32 H 7.855168 8.292081 8.021390 7.269282 6.775107 33 H 9.084515 10.038656 10.092003 9.194015 8.147673 34 H 5.126732 6.014300 5.856831 4.743239 3.560506 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268888 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709049 7.443253 6.458471 42 H 11.925489 12.926099 12.765311 11.566972 10.444335 43 H 11.040959 12.202754 12.315645 11.279290 10.015951 44 H 7.088946 8.242581 8.555226 7.784564 6.554342 45 H 5.413276 6.510767 6.810490 6.097346 4.912095 46 H 6.457255 7.444841 7.323634 6.168254 4.937942 47 H 6.777352 7.933154 8.086316 7.122069 5.809963 48 H 7.837640 8.941639 8.944145 7.835779 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649888 6.484467 7.252514 7.258342 33 H 3.142400 3.628089 4.034505 4.052573 3.612983 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308603 8.324100 9.605187 10.027074 9.207995 37 H 8.336852 9.153572 10.518956 11.155265 10.503649 38 H 10.057952 10.648562 12.032164 12.851697 12.376178 39 H 8.168853 8.220427 9.508641 10.633639 10.601881 40 H 5.918536 6.160980 7.501514 8.502985 8.335540 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439838 5.223306 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195868 3.932198 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949124 4.921884 0.000000 35 H 2.822890 7.125382 4.809196 3.502663 0.000000 36 H 7.853024 8.730490 8.587313 5.259500 5.208007 37 H 9.127637 8.313569 9.264185 5.654059 6.806381 38 H 11.028600 9.041859 10.877326 7.036115 8.933877 39 H 9.453482 7.321747 9.464041 5.025920 8.083236 40 H 7.140020 6.421471 7.561713 2.777091 5.630790 41 H 3.363077 5.298593 4.172490 3.177009 4.518751 42 H 3.383904 8.037447 4.816945 6.932152 6.048096 43 H 2.131886 8.047875 4.133099 6.555889 4.557092 44 H 2.787651 5.156052 2.701677 3.637422 2.575941 45 H 4.093569 4.586326 3.795192 2.552126 3.022846 46 H 4.244912 7.387753 6.231204 2.675522 3.059591 47 H 4.434740 8.578291 6.847059 3.910613 2.518631 48 H 3.076736 7.890721 5.746369 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829823 10.121386 7.384037 5.482510 42 H 11.088497 12.237657 13.923284 11.611192 9.522260 43 H 9.710564 11.139570 13.116399 11.558332 9.249063 44 H 6.064584 7.097566 9.047563 8.299455 6.114793 45 H 4.854281 5.511628 7.327037 6.669253 4.602863 46 H 5.806702 6.889495 8.470143 6.394099 4.056548 47 H 5.354189 6.961432 8.863247 7.540298 5.150454 48 H 6.693278 8.112034 9.929972 8.103315 5.716665 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763916 4.402879 47 H 4.895605 6.878809 5.992309 4.923309 4.823438 48 H 3.557413 5.140402 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987934515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000008 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3598 3431. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000164 -0.000000485 -0.000000475 2 9 0.000000088 0.000000052 -0.000000067 3 9 0.000000670 0.000000834 0.000000343 4 8 0.000000240 0.000000177 0.000000093 5 7 -0.000000369 0.000000224 0.000000422 6 7 -0.000000250 0.000000099 0.000000496 7 7 -0.000000250 0.000000310 0.000000781 8 7 -0.000000080 -0.000000153 -0.000000337 9 7 -0.000000456 -0.000000333 -0.000000086 10 6 -0.000000354 0.000000377 0.000000747 11 6 -0.000000300 0.000000159 0.000000586 12 6 -0.000000124 -0.000000029 0.000000106 13 6 -0.000000028 0.000000103 0.000000087 14 6 0.000000197 -0.000000001 -0.000000248 15 6 0.000000347 0.000000031 -0.000000386 16 6 0.000000133 -0.000000284 -0.000000265 17 6 -0.000000225 -0.000000549 -0.000000507 18 6 -0.000000135 -0.000000424 -0.000000305 19 6 -0.000000205 -0.000000471 0.000000060 20 6 -0.000000220 -0.000000379 -0.000000273 21 6 -0.000000394 -0.000000611 -0.000000285 22 6 -0.000000581 -0.000000523 -0.000000230 23 6 -0.000000309 -0.000000374 -0.000000154 24 6 -0.000000116 -0.000000163 -0.000000215 25 6 -0.000000033 -0.000000176 -0.000000199 26 6 0.000000265 0.000000263 0.000000100 27 6 0.000000418 0.000000467 0.000000197 28 6 0.000000433 0.000000691 0.000000304 29 6 0.000000514 0.000000596 0.000000194 30 6 0.000000376 0.000000402 0.000000125 31 6 0.000000225 0.000000283 0.000000020 32 1 -0.000000450 0.000000321 0.000000860 33 1 -0.000000169 0.000000316 0.000000546 34 1 0.000000089 0.000000091 0.000000005 35 1 0.000000114 -0.000000129 -0.000000261 36 1 -0.000000300 -0.000000717 -0.000000595 37 1 -0.000000468 -0.000000761 -0.000000360 38 1 -0.000000580 -0.000000737 -0.000000247 39 1 0.000000019 -0.000000038 -0.000000031 40 1 0.000000091 -0.000000047 -0.000000114 41 1 0.000000390 0.000000530 0.000000246 42 1 0.000000594 0.000000739 0.000000292 43 1 0.000000338 0.000000366 0.000000089 44 1 -0.000000200 -0.000000075 0.000000135 45 1 -0.000000282 -0.000000157 0.000000092 46 1 0.000000490 0.000000120 -0.000000332 47 1 0.000000486 -0.000000073 -0.000000581 48 1 0.000000530 0.000000138 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000044 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= -3.37D-11 DEPred=-3.46D-12 R= 9.74D+00 Trust test= 9.74D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.16318190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.188297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973654 7.928283 6.666320 2 9 0 -2.012115 10.806889 2.820636 3 9 0 2.347908 9.408312 -0.072986 4 8 0 1.087449 8.426212 4.446916 5 7 0 1.127628 11.186068 5.097248 6 7 0 2.117669 10.906732 5.974721 7 7 0 2.737472 12.579337 4.591066 8 7 0 -0.487022 7.382629 6.488852 9 7 0 3.761085 4.252809 12.000356 10 6 0 3.055650 11.765398 5.631075 11 6 0 1.519835 12.182346 4.282809 12 6 0 -0.105020 10.428600 5.106130 13 6 0 -0.056475 9.192656 4.168626 14 6 0 -1.346590 8.331830 4.367068 15 6 0 -1.353564 7.107245 3.441442 16 6 0 -1.470731 7.876744 5.798026 17 6 0 -2.190368 7.236007 8.031305 18 6 0 -0.870755 7.018999 7.765157 19 6 0 2.981815 4.724032 11.286734 20 6 0 0.123774 6.437855 8.684459 21 6 0 -0.112309 6.381018 10.061838 22 6 0 0.818450 5.818459 10.917097 23 6 0 2.013414 5.306787 10.403156 24 6 0 2.264284 5.366959 9.030229 25 6 0 1.324783 5.928696 8.182392 26 6 0 0.058014 9.654066 2.719148 27 6 0 1.168240 9.311353 1.951940 28 6 0 1.265846 9.754676 0.644579 29 6 0 0.293958 10.539132 0.050131 30 6 0 -0.818770 10.888940 0.804417 31 6 0 -0.913276 10.444070 2.109440 32 1 0 4.001439 11.812017 6.152023 33 1 0 0.892625 12.581559 3.498822 34 1 0 0.947403 8.008155 5.317033 35 1 0 -2.208159 8.960436 4.132025 36 1 0 -2.740294 7.011972 8.932402 37 1 0 -1.024614 6.795557 10.475506 38 1 0 0.629746 5.780222 11.983584 39 1 0 3.192154 4.971577 8.633578 40 1 0 1.514535 5.971114 7.117158 41 1 0 1.950674 8.702556 2.383672 42 1 0 0.410660 10.865248 -0.976107 43 1 0 -1.614022 11.500588 0.395481 44 1 0 -0.926965 11.085926 4.822161 45 1 0 -0.255352 10.105000 6.135542 46 1 0 -0.463375 6.500807 3.615254 47 1 0 -2.237251 6.493076 3.627234 48 1 0 -1.365188 7.414060 2.394265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899002 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654702 4.233167 4.794037 0.000000 5 N 5.467693 3.896759 5.601858 2.835727 0.000000 6 N 5.938942 5.197436 6.234824 3.090068 1.352097 7 N 7.652186 5.369783 5.653365 4.471219 2.188382 8 N 2.551974 5.244738 7.429532 2.781642 4.360024 9 N 9.344397 12.670954 13.203858 9.034383 10.132032 10 C 7.221336 5.873632 6.212332 4.052926 2.082754 11 C 6.630959 4.062573 5.230098 3.784498 1.345253 12 C 4.112766 3.000600 5.820746 2.422004 1.446810 13 C 4.043148 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847284 15 C 3.701167 3.808734 5.598840 2.951135 5.053197 16 C 1.736482 4.212328 7.169135 2.944775 4.265465 17 C 1.719293 6.319340 9.539098 5.000852 5.934710 18 C 2.540950 6.332386 8.803698 4.101894 5.336266 19 C 8.190425 11.559209 12.303965 8.004866 9.138143 20 C 3.986015 7.618064 9.511216 4.779017 6.035009 21 C 4.702219 8.696701 10.859642 6.095046 7.019480 22 C 6.074579 9.922158 11.662256 6.981116 7.923223 23 C 6.760698 10.195618 11.255397 6.787122 7.968891 24 C 6.291617 9.297284 9.960324 5.634779 7.114939 25 C 4.977287 7.979980 9.016971 4.499744 6.098929 26 C 5.267780 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648567 3.661853 28 C 7.587519 4.072763 1.343773 4.031676 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156251 30 C 6.911652 2.344343 3.604156 4.792338 4.722833 31 C 5.598169 1.358265 4.058460 3.679462 3.693623 32 H 7.999989 6.947752 6.874788 4.781465 3.124604 33 H 6.828919 3.470865 4.994513 4.266585 2.134851 34 H 4.147487 4.777412 5.742313 0.975443 3.190599 35 H 2.841474 2.273228 6.216145 3.353444 4.124630 36 H 2.455445 7.230860 10.617404 6.063933 6.862383 37 H 4.426253 8.698447 11.378535 6.592703 7.268726 38 H 6.772884 10.779909 12.707321 8.000758 8.768848 39 H 7.115434 9.742976 9.808243 5.821720 7.442297 40 H 4.917073 7.367638 8.012928 3.652410 5.605843 41 H 6.571878 4.508087 2.586707 2.253553 3.769447 42 H 8.859235 4.504276 2.586739 5.984657 6.123938 43 H 7.343936 2.553639 4.504883 5.758807 5.451806 44 H 4.190533 2.293800 6.123858 3.357491 2.075344 45 H 3.522640 3.816735 6.768172 2.733660 2.039460 46 H 4.200976 4.644606 5.473574 2.608429 5.165198 47 H 3.440662 4.394346 6.573729 3.932241 5.958819 48 H 4.593696 3.480172 4.883795 3.354587 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403494 0.000000 9 N 9.125995 11.192695 7.630129 0.000000 10 C 1.317273 1.358438 5.700436 9.874430 0.000000 11 C 2.201627 1.317294 5.650786 11.289875 2.085760 12 C 2.433805 3.601489 3.366866 10.030828 3.471661 13 C 3.305592 4.410692 2.974057 10.015580 4.294541 14 C 4.606057 5.896698 2.478267 10.049569 5.724231 15 C 5.736119 6.928347 3.180164 10.371232 6.777466 16 C 4.699858 6.424960 1.299644 8.886715 5.969727 17 C 6.021873 8.041768 2.302617 7.750653 7.334658 18 C 5.220230 7.349252 1.381460 6.858765 6.519146 19 C 8.196952 10.324606 6.490042 1.156965 9.031764 20 C 5.593671 7.829756 2.467054 5.385131 6.804540 21 C 6.493028 8.744698 3.729592 4.826003 7.658927 22 C 7.211489 9.455728 4.874447 3.504827 8.265179 23 C 7.140119 9.337807 5.087542 2.591576 8.097695 24 C 6.328248 8.482245 4.253376 3.507620 7.288383 25 C 5.503028 7.689235 2.874828 4.829184 6.600925 26 C 4.050939 4.386432 4.434767 11.359011 4.682186 27 C 4.430510 4.484104 5.200331 11.544799 4.808398 28 C 5.519353 5.071405 6.546349 12.862754 5.666705 29 C 6.209816 5.545565 7.213222 13.940828 6.346465 30 C 5.946011 5.462876 6.687083 13.797187 6.251076 31 C 4.933668 4.903651 5.360351 12.570265 5.468107 32 H 2.097515 2.150112 6.315000 9.560460 1.080776 33 H 3.230457 2.143936 6.154070 12.242231 3.145044 34 H 3.194343 4.962568 1.954998 8.166164 4.319746 35 H 5.088849 6.145440 3.317593 10.940944 6.150012 36 H 6.893246 8.935809 3.344482 7.700211 8.190652 37 H 6.858043 9.068188 4.065349 5.629711 8.050862 38 H 8.037504 10.262544 5.831549 3.484042 9.058792 39 H 6.591669 8.627088 4.893808 3.489342 7.428974 40 H 5.101888 7.179507 2.528512 5.643154 6.177152 41 H 4.216861 4.530019 4.953492 10.749812 4.598653 42 H 7.157487 6.272605 8.286138 14.944507 7.173639 43 H 6.738405 6.140207 7.440221 14.700177 7.020500 44 H 3.260414 3.963809 4.084827 10.963383 4.120345 45 H 2.509953 4.179084 2.754960 9.207385 3.738200 46 H 5.625038 6.938743 3.005950 9.654506 6.645524 47 H 6.629961 7.919559 3.470369 10.540778 7.734828 48 H 6.094975 6.952542 4.187816 11.337952 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801038 2.546400 1.563584 0.000000 15 C 5.892450 3.919368 2.561283 1.535070 0.000000 16 C 5.456884 2.975880 2.527190 1.506703 2.481803 17 C 7.230706 4.806036 4.827242 3.916558 4.667297 18 C 6.670968 4.391145 4.280522 3.673820 4.351483 19 C 10.335318 8.959382 8.936849 8.923737 9.274903 20 C 7.370392 5.364963 5.292840 4.938519 5.488154 21 C 8.349638 6.398594 6.529806 6.144877 6.774788 22 C 9.219803 7.474861 7.595562 7.342160 7.890756 23 C 9.218220 7.666761 7.632417 7.541543 7.940004 24 C 8.339167 6.828790 6.607349 6.601056 6.881276 25 C 7.372443 5.635322 5.354589 5.240990 5.571277 26 C 3.312727 2.514789 1.525449 2.537097 3.000093 27 C 3.714724 3.580272 2.535293 3.621695 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657536 29 C 4.703030 5.072921 4.347160 5.118547 5.098349 30 C 4.386478 4.384757 3.844006 4.417000 4.641241 31 C 3.696643 3.103815 2.557419 3.121891 3.619734 32 H 3.128812 4.457661 5.221263 6.625646 7.626152 33 H 1.080463 2.866002 3.582471 4.881407 5.917497 34 H 4.338337 2.647760 1.931231 2.503917 3.102246 35 H 4.929643 2.743644 2.164488 1.092105 2.154426 36 H 8.154764 5.767008 5.886580 4.952445 5.664163 37 H 8.593090 6.547889 6.816165 6.306886 7.048646 38 H 10.053924 8.333468 8.555067 8.272117 8.869200 39 H 8.586095 7.286518 6.950316 7.077754 7.223774 40 H 6.827369 5.151347 4.641147 4.617576 4.798715 41 H 3.987642 3.823204 2.730368 3.865650 3.818623 42 H 5.533644 6.119657 5.429923 6.168927 6.062162 43 H 5.039561 5.061271 4.689257 5.087834 5.352306 44 H 2.734934 1.090096 2.183880 2.822807 4.232997 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054638 4.216478 2.778100 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884429 4.246138 2.832753 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228171 0.000000 21 C 4.718325 3.028597 2.501399 3.717470 1.398620 22 C 5.973422 4.403433 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434613 2.793560 24 C 5.540442 4.933064 3.762727 2.453573 2.418297 25 C 4.158725 3.753422 2.486610 3.719397 1.397762 26 C 3.869810 6.254698 5.767877 10.308122 6.777409 27 C 4.880026 7.248861 6.573118 10.557980 7.394235 28 C 6.129723 8.535388 7.921593 11.895689 8.771847 29 C 6.575769 8.987861 8.559761 12.934497 9.560389 30 C 5.868093 8.212985 7.964362 12.740860 9.099209 31 C 4.528530 6.855007 6.612114 11.494055 7.768918 32 H 6.749544 7.925280 7.022357 8.811607 7.094444 33 H 5.745179 7.656578 7.228637 11.258642 8.076327 34 H 2.469007 4.220083 3.205844 7.110670 3.805754 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490549 1.079160 2.204016 6.596976 2.931548 37 H 4.821493 2.743555 2.723892 4.582661 2.157451 38 H 6.860652 5.068813 4.645557 2.670836 3.401870 39 H 6.182463 5.870428 4.631773 2.672968 3.401106 40 H 3.779332 4.020190 2.684692 4.592765 2.146741 41 H 4.903651 7.155052 6.305173 9.805938 6.940198 42 H 7.639350 10.053369 9.635630 13.953589 10.630646 43 H 6.506941 8.764967 8.657322 13.625815 9.867034 44 H 3.398065 5.168817 5.020386 9.876384 6.134000 45 H 2.560506 3.945799 3.543694 8.122121 4.482038 46 H 2.769921 4.798388 4.201925 8.595223 5.103483 47 H 2.685968 4.466540 4.389341 9.435894 5.581487 48 H 3.436685 5.699899 5.408051 10.257129 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040954 9.082759 9.042478 7.942082 6.732765 27 C 8.717632 9.627913 9.390097 8.176903 7.091220 28 C 10.097804 11.009932 10.750461 9.516726 8.453415 29 C 10.848466 11.859629 11.726853 10.548731 9.404912 30 C 10.320867 11.430511 11.459385 10.376006 9.145127 31 C 8.966078 10.098018 10.185427 9.152664 7.891657 32 H 7.855274 8.292171 8.021371 7.269151 6.774980 33 H 9.084590 10.038717 10.091992 9.193931 8.147587 34 H 5.126766 6.014326 5.856826 4.743197 3.560455 35 H 6.797695 8.066572 8.396304 7.543754 6.170786 36 H 2.929169 4.245956 5.260087 5.268913 4.273273 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141721 1.082834 41 H 8.282492 9.078507 8.709036 7.443204 6.458420 42 H 11.925520 12.926124 12.765302 11.566930 10.444293 43 H 11.040996 12.202784 12.315642 11.279253 10.015914 44 H 7.089007 8.242628 8.555219 7.784503 6.554276 45 H 5.413344 6.510818 6.810483 6.097279 4.912019 46 H 6.457246 7.444836 7.323645 6.168281 4.937971 47 H 6.777319 7.933127 8.086319 7.122100 5.809997 48 H 7.837636 8.941637 8.944154 7.835796 6.553217 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656146 5.649871 6.484448 7.252499 7.258332 33 H 3.142401 3.628093 4.034510 4.052578 3.612985 34 H 3.201413 3.615376 4.998357 5.879889 5.637553 35 H 2.759146 4.034350 4.986162 5.041302 4.089316 36 H 7.308606 8.324100 9.605186 10.027077 9.208001 37 H 8.336920 9.153633 10.519017 11.155331 10.503719 38 H 10.057998 10.648603 12.032205 12.851742 12.376227 39 H 8.168783 8.220351 9.508565 10.633568 10.601814 40 H 5.918453 6.160892 7.501431 8.502909 8.335468 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955997 4.024025 45 H 3.460244 4.489879 5.708542 6.125556 5.417832 46 H 3.319322 3.650747 4.733158 5.439828 5.223297 47 H 4.010576 4.727226 5.639677 5.964332 5.413317 48 H 2.673702 3.195877 3.932204 4.244267 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949113 4.921882 0.000000 35 H 2.822896 7.125379 4.809194 3.502664 0.000000 36 H 7.853031 8.730516 8.587327 5.259504 5.208003 37 H 9.127710 8.313758 9.264326 5.654121 6.806411 38 H 11.028650 9.042012 10.877430 7.036156 8.933893 39 H 9.453418 7.321521 9.463899 5.025851 8.083215 40 H 7.139946 6.421241 7.561555 2.776981 5.630765 41 H 3.363077 5.298572 4.172493 3.177004 4.518754 42 H 3.383904 8.037432 4.816950 6.932149 6.048102 43 H 2.131885 8.047868 4.133099 6.555888 4.557097 44 H 2.787655 5.156055 2.701676 3.637420 2.575937 45 H 4.093571 4.586333 3.795193 2.552124 3.022840 46 H 4.244904 7.387741 6.231199 2.675527 3.059592 47 H 4.434744 8.578283 6.847061 3.910614 2.518636 48 H 3.076737 7.890720 5.746374 3.774069 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317663 0.000000 38 H 4.709999 2.458071 0.000000 39 H 6.280641 4.949821 4.294460 0.000000 40 H 4.741526 4.290161 4.949889 2.472451 0.000000 41 H 8.230986 8.829879 10.121423 7.383956 5.482416 42 H 11.088499 12.237722 13.923329 11.611120 9.522186 43 H 9.710571 11.139642 13.116449 11.558268 9.248994 44 H 6.064597 7.097683 9.047642 8.299355 6.114673 45 H 4.854296 5.511756 7.327121 6.669146 4.602726 46 H 5.806696 6.889478 8.470130 6.394138 4.056603 47 H 5.354168 6.961379 8.863206 7.540350 5.150524 48 H 6.693267 8.112027 9.929966 8.103340 5.716695 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461781 5.954650 4.498832 0.000000 45 H 4.572738 7.183112 6.061514 1.771510 0.000000 46 H 3.491723 6.394755 6.057124 4.763912 4.402878 47 H 4.895607 6.878814 5.992314 4.923309 4.823435 48 H 3.557425 5.140404 4.555960 4.423722 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991883341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000059 -0.000017 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 3.44D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000000493 -0.000000520 2 9 0.000000159 0.000000010 0.000000138 3 9 0.000000473 0.000000929 0.000000521 4 8 -0.000000258 0.000000251 0.000000160 5 7 0.000000266 -0.000000368 0.000000433 6 7 -0.000000832 0.000000250 0.000000470 7 7 -0.000000463 0.000000541 0.000000846 8 7 0.000000344 -0.000000268 0.000000080 9 7 -0.000000289 -0.000000459 0.000000110 10 6 -0.000000488 0.000000083 0.000000531 11 6 0.000000184 0.000000761 0.000000582 12 6 -0.000000403 0.000000057 0.000000445 13 6 0.000000678 0.000000045 -0.000000339 14 6 -0.000000087 -0.000000345 -0.000000301 15 6 0.000000868 0.000000105 -0.000000428 16 6 -0.000000173 -0.000000094 -0.000000493 17 6 -0.000000302 -0.000000820 -0.000000277 18 6 -0.000000250 -0.000000160 -0.000000618 19 6 -0.000000548 -0.000000214 -0.000000334 20 6 -0.000000134 -0.000000501 -0.000000043 21 6 -0.000000377 -0.000000399 -0.000000391 22 6 -0.000000101 -0.000000735 -0.000000193 23 6 -0.000000457 -0.000000316 -0.000000173 24 6 0.000000085 -0.000000318 0.000000159 25 6 -0.000000419 -0.000000220 -0.000000127 26 6 0.000000053 0.000000381 0.000000157 27 6 0.000000216 0.000000652 0.000000168 28 6 0.000000802 0.000000517 -0.000000039 29 6 0.000000436 0.000000661 0.000000462 30 6 0.000000324 0.000000426 -0.000000025 31 6 0.000000321 0.000000034 0.000000177 32 1 -0.000000520 0.000000309 0.000000852 33 1 -0.000000296 0.000000136 0.000000482 34 1 0.000000000 0.000000047 0.000000141 35 1 0.000000208 -0.000000149 -0.000000398 36 1 -0.000000252 -0.000000818 -0.000000533 37 1 -0.000000525 -0.000000632 -0.000000503 38 1 -0.000000516 -0.000000704 -0.000000369 39 1 -0.000000164 -0.000000045 0.000000018 40 1 -0.000000031 -0.000000024 -0.000000252 41 1 0.000000400 0.000000488 0.000000169 42 1 0.000000606 0.000000744 0.000000220 43 1 0.000000407 0.000000348 0.000000028 44 1 -0.000000197 0.000000034 0.000000059 45 1 -0.000000155 -0.000000111 0.000000104 46 1 0.000000319 0.000000143 -0.000000363 47 1 0.000000336 -0.000000068 -0.000000532 48 1 0.000000507 0.000000311 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000929 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000125 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= 4.59D-11 DEPred=-4.19D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.77625382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34620 0.65380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 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-0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.075053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928272 6.666313 2 9 0 -2.012119 10.806881 2.820637 3 9 0 2.347913 9.408334 -0.072985 4 8 0 1.087453 8.426216 4.446916 5 7 0 1.127620 11.186069 5.097253 6 7 0 2.117654 10.906740 5.974735 7 7 0 2.737458 12.579350 4.591086 8 7 0 -0.487017 7.382622 6.488847 9 7 0 3.761079 4.252806 12.000360 10 6 0 3.055632 11.765412 5.631097 11 6 0 1.519826 12.182351 4.282819 12 6 0 -0.105026 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346584 8.331821 4.367061 15 6 0 -1.353549 7.107238 3.441433 16 6 0 -1.470727 7.876734 5.798019 17 6 0 -2.190364 7.235998 8.031299 18 6 0 -0.870750 7.018995 7.765152 19 6 0 2.981811 4.724028 11.286736 20 6 0 0.123777 6.437853 8.684455 21 6 0 -0.112276 6.381086 10.061842 22 6 0 0.818481 5.818526 10.917104 23 6 0 2.013412 5.306784 10.403156 24 6 0 2.264253 5.366886 9.030220 25 6 0 1.324754 5.928625 8.182381 26 6 0 0.058015 9.654068 2.719147 27 6 0 1.168243 9.311363 1.951939 28 6 0 1.265849 9.754691 0.644579 29 6 0 0.293957 10.539143 0.050134 30 6 0 -0.818774 10.888943 0.804419 31 6 0 -0.913278 10.444068 2.109441 32 1 0 4.001417 11.812037 6.152053 33 1 0 0.892620 12.581560 3.498827 34 1 0 0.947407 8.008155 5.317032 35 1 0 -2.208156 8.960422 4.132016 36 1 0 -2.740289 7.011960 8.932396 37 1 0 -1.024554 6.795683 10.475511 38 1 0 0.629802 5.780343 11.983597 39 1 0 3.192097 4.971450 8.633565 40 1 0 1.514481 5.970990 7.117140 41 1 0 1.950680 8.702568 2.383669 42 1 0 0.410659 10.865263 -0.976104 43 1 0 -1.614028 11.500589 0.395483 44 1 0 -0.926972 11.085920 4.822159 45 1 0 -0.255359 10.104995 6.135541 46 1 0 -0.463360 6.500801 3.615250 47 1 0 -2.237236 6.493067 3.627219 48 1 0 -1.365168 7.414056 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467687 3.896757 5.601858 2.835726 0.000000 6 N 5.938933 5.197434 6.234834 3.090072 1.352097 7 N 7.652179 5.369787 5.653375 4.471222 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360022 9 N 9.344393 12.670952 13.203870 9.034387 10.132035 10 C 7.221327 5.873633 6.212346 4.052931 2.082753 11 C 6.630954 4.062576 5.230099 3.784499 1.345253 12 C 4.112760 3.000596 5.820746 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847284 15 C 3.701171 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265463 17 C 1.719293 6.319333 9.539100 5.000851 5.934704 18 C 2.540949 6.332379 8.803700 4.101892 5.336260 19 C 8.190422 11.559207 12.303976 8.004869 9.138145 20 C 3.986013 7.618059 9.511220 4.779017 6.035005 21 C 4.702219 8.696672 10.859626 6.095023 7.019426 22 C 6.074579 9.922134 11.662245 6.981098 7.923178 23 C 6.760694 10.195615 11.255405 6.787124 7.968891 24 C 6.291612 9.297302 9.960354 5.634806 7.114988 25 C 4.977281 7.980000 9.017001 4.499775 6.098983 26 C 5.267778 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827370 3.614604 2.347897 4.942246 5.156251 30 C 6.911647 2.344343 3.604156 4.792339 4.722834 31 C 5.598164 1.358265 4.058460 3.679462 3.693623 32 H 7.999978 6.947753 6.874807 4.781471 3.124604 33 H 6.828916 3.470869 4.994505 4.266581 2.134850 34 H 4.147485 4.777410 5.742317 0.975443 3.190598 35 H 2.841474 2.273225 6.216142 3.353443 4.124631 36 H 2.455447 7.230854 10.617406 6.063931 6.862378 37 H 4.426254 8.698396 11.378500 6.592661 7.268631 38 H 6.772885 10.779873 12.707297 8.000728 8.768776 39 H 7.115428 9.743010 9.808293 5.821767 7.442383 40 H 4.917064 7.367678 8.012980 3.652476 5.605948 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343931 2.553640 4.504882 5.758808 5.451806 44 H 4.190529 2.293795 6.123856 3.357491 2.075345 45 H 3.522634 3.816731 6.768172 2.733660 2.039459 46 H 4.200978 4.644608 5.473580 2.608430 5.165199 47 H 3.440670 4.394342 6.573727 3.932242 5.958819 48 H 4.593701 3.480173 4.883789 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.125999 11.192698 7.630128 0.000000 10 C 1.317273 1.358438 5.700434 9.874433 0.000000 11 C 2.201627 1.317294 5.650785 11.289878 2.085760 12 C 2.433804 3.601489 3.366866 10.030831 3.471661 13 C 3.305594 4.410696 2.974057 10.015583 4.294545 14 C 4.606057 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928351 3.180164 10.371231 6.777469 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021862 8.041760 2.302618 7.750649 7.334647 18 C 5.220222 7.349245 1.381460 6.858763 6.519137 19 C 8.196954 10.324607 6.490041 1.156965 9.031765 20 C 5.593665 7.829750 2.467054 5.385129 6.804532 21 C 6.492963 8.744634 3.729584 4.826003 7.658858 22 C 7.211434 9.455671 4.874442 3.504826 8.265118 23 C 7.140118 9.337806 5.087540 2.591577 8.097694 24 C 6.328307 8.482303 4.253382 3.507619 7.288447 25 C 5.503092 7.689296 2.874836 4.829183 6.600990 26 C 4.050944 4.386439 4.434768 11.359016 4.682193 27 C 4.430518 4.484113 5.200333 11.544807 4.808409 28 C 5.519361 5.071415 6.546351 12.862763 5.666718 29 C 6.209822 5.545574 7.213222 13.940835 6.346475 30 C 5.946015 5.462885 6.687082 13.797191 6.251084 31 C 4.933671 4.903658 5.360349 12.570268 5.468113 32 H 2.097515 2.150111 6.314996 9.560462 1.080776 33 H 3.230457 2.143937 6.154069 12.242233 3.145044 34 H 3.194346 4.962570 1.954997 8.166167 4.319749 35 H 5.088850 6.145444 3.317593 10.940944 6.150015 36 H 6.893234 8.935800 3.344482 7.700202 8.190640 37 H 6.857933 9.068076 4.065334 5.629713 8.050744 38 H 8.037417 10.262452 5.831540 3.484041 9.058695 39 H 6.591773 8.627194 4.893817 3.489341 7.429088 40 H 5.102013 7.179627 2.528527 5.643155 6.177280 41 H 4.216872 4.530028 4.953494 10.749822 4.598665 42 H 7.157493 6.272615 8.286139 14.944515 7.173650 43 H 6.738408 6.140215 7.440220 14.700180 7.020507 44 H 3.260411 3.963809 4.084828 10.963386 4.120344 45 H 2.509949 4.179082 2.754960 9.207388 3.738196 46 H 5.625042 6.938750 3.005949 9.654504 6.645530 47 H 6.629963 7.919562 3.470373 10.540780 7.734831 48 H 6.094973 6.952543 4.187815 11.337950 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230700 4.806032 4.827241 3.916559 4.667302 18 C 6.670963 4.391141 4.280520 3.673820 4.351485 19 C 10.335320 8.959384 8.936851 8.923736 9.274902 20 C 7.370388 5.364961 5.292840 4.938519 5.488155 21 C 8.349583 6.398553 6.529782 6.144868 6.774796 22 C 9.219756 7.474827 7.595543 7.342153 7.890763 23 C 9.218220 7.666762 7.632418 7.541543 7.940003 24 C 8.339218 6.828828 6.607374 6.601063 6.881269 25 C 7.372498 5.635365 5.354617 5.240998 5.571268 26 C 3.312729 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665542 28 C 4.381191 4.715812 3.805695 4.765106 4.657536 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386482 4.384755 3.844005 4.416999 4.641241 31 C 3.696647 3.103813 2.557418 3.121889 3.619734 32 H 3.128811 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338338 2.647760 1.931231 2.503917 3.102244 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154759 5.767004 5.886580 4.952447 5.664168 37 H 8.592991 6.547813 6.816119 6.306868 7.048656 38 H 10.053847 8.333414 8.555036 8.272107 8.869210 39 H 8.586185 7.286582 6.950358 7.077766 7.223761 40 H 6.827475 5.151429 4.641203 4.617591 4.798695 41 H 3.987643 3.823205 2.730369 3.865650 3.818622 42 H 5.533647 6.119655 5.429922 6.168926 6.062162 43 H 5.039566 5.061269 4.689257 5.087833 5.352307 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054642 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933056 3.762726 2.453573 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308126 6.777409 27 C 4.880026 7.248862 6.573119 10.557987 7.394237 28 C 6.129724 8.535389 7.921594 11.895697 8.771850 29 C 6.575768 8.987860 8.559760 12.934502 9.560390 30 C 5.868091 8.212982 7.964359 12.740863 9.099208 31 C 4.528528 6.855003 6.612110 11.494056 7.768916 32 H 6.749541 7.925266 7.022346 8.811607 7.094435 33 H 5.745179 7.656574 7.228633 11.258643 8.076323 34 H 2.469006 4.220081 3.205843 7.110672 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931543 37 H 4.821481 2.743568 2.723889 4.582663 2.157449 38 H 6.860645 5.068819 4.645556 2.670836 3.401870 39 H 6.182469 5.870417 4.631772 2.672967 3.401105 40 H 3.779339 4.020175 2.684690 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805947 6.940203 42 H 7.639349 10.053367 9.635629 13.953596 10.630648 43 H 6.506939 8.764963 8.657318 13.625817 9.867032 44 H 3.398065 5.168814 5.020383 9.876386 6.133998 45 H 2.560505 3.945794 3.543689 8.122123 4.482035 46 H 2.769921 4.798391 4.201926 8.595221 5.103483 47 H 2.685972 4.466550 4.389348 9.435897 5.581494 48 H 3.436685 5.699903 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040931 9.082741 9.042481 7.942107 6.732792 27 C 8.717613 9.627898 9.390103 8.176931 7.091250 28 C 10.097786 11.009918 10.750468 9.516755 8.453444 29 C 10.848445 11.859612 11.726857 10.548757 9.404939 30 C 10.320843 11.430491 11.459386 10.376029 9.145152 31 C 8.966053 10.097998 10.185427 9.152687 7.891680 32 H 7.855198 8.292102 8.021369 7.269220 6.775049 33 H 9.084539 10.038673 10.091992 9.193977 8.147636 34 H 5.126744 6.014309 5.856828 4.743222 3.560487 35 H 6.797685 8.066564 8.396304 7.543763 6.170795 36 H 2.929181 4.245961 5.260079 5.268897 4.273255 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282476 9.078495 8.709044 7.443235 6.458452 42 H 11.925500 12.926108 12.765307 11.566957 10.444320 43 H 11.040972 12.202763 12.315643 11.279275 10.015937 44 H 7.088968 8.242596 8.555221 7.784539 6.554316 45 H 5.413299 6.510783 6.810484 6.097318 4.912065 46 H 6.457255 7.444843 7.323643 6.168269 4.937958 47 H 6.777342 7.933148 8.086322 7.122086 5.809980 48 H 7.837641 8.941641 8.944152 7.835790 6.553210 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484465 7.252513 7.258342 33 H 3.142399 3.628087 4.034503 4.052573 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308605 8.324101 9.605187 10.027076 9.207999 37 H 8.336876 9.153594 10.518978 11.155289 10.503673 38 H 10.057968 10.648577 12.032179 12.851713 12.376195 39 H 8.168826 8.220399 9.508613 10.633613 10.601856 40 H 5.918505 6.160947 7.501484 8.502957 8.335514 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439833 5.223301 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195871 3.932199 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949116 4.921880 0.000000 35 H 2.822893 7.125381 4.809197 3.502664 0.000000 36 H 7.853028 8.730500 8.587325 5.259503 5.208006 37 H 9.127663 8.313632 9.264235 5.654081 6.806390 38 H 11.028617 9.041903 10.877360 7.036129 8.933881 39 H 9.453457 7.321648 9.463979 5.025894 8.083229 40 H 7.139993 6.421376 7.561649 2.777050 5.630781 41 H 3.363077 5.298588 4.172487 3.177008 4.518753 42 H 3.383904 8.037447 4.816945 6.932151 6.048099 43 H 2.131886 8.047877 4.133101 6.555889 4.557094 44 H 2.787652 5.156053 2.701678 3.637421 2.575940 45 H 4.093569 4.586328 3.795193 2.552125 3.022842 46 H 4.244908 7.387748 6.231200 2.675526 3.059591 47 H 4.434741 8.578288 6.847059 3.910615 2.518633 48 H 3.076735 7.890722 5.746370 3.774064 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317698 0.000000 38 H 4.710012 2.458075 0.000000 39 H 6.280620 4.949822 4.294459 0.000000 40 H 4.741502 4.290160 4.949889 2.472453 0.000000 41 H 8.230988 8.829843 10.121400 7.384007 5.482475 42 H 11.088498 12.237680 13.923300 11.611166 9.522233 43 H 9.710568 11.139595 13.116416 11.558308 9.249038 44 H 6.064595 7.097608 9.047590 8.299415 6.114748 45 H 4.854291 5.511674 7.327065 6.669210 4.602810 46 H 5.806698 6.889491 8.470142 6.394120 4.056574 47 H 5.354178 6.961414 8.863235 7.540324 5.150485 48 H 6.693272 8.112032 9.929972 8.103329 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491727 6.394761 6.057129 4.763915 4.402879 47 H 4.895605 6.878810 5.992310 4.923309 4.823437 48 H 3.557418 5.140401 4.555961 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990046430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000043 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000033 -0.000000505 -0.000000515 2 9 0.000000106 0.000000034 -0.000000018 3 9 0.000000597 0.000000873 0.000000403 4 8 0.000000039 0.000000217 0.000000114 5 7 -0.000000106 0.000000018 0.000000398 6 7 -0.000000428 0.000000171 0.000000481 7 7 -0.000000396 0.000000392 0.000000775 8 7 0.000000066 -0.000000235 -0.000000195 9 7 -0.000000372 -0.000000399 0.000000002 10 6 -0.000000400 0.000000211 0.000000741 11 6 -0.000000185 0.000000383 0.000000567 12 6 -0.000000206 0.000000031 0.000000227 13 6 0.000000237 0.000000085 -0.000000043 14 6 0.000000117 -0.000000117 -0.000000248 15 6 0.000000516 0.000000054 -0.000000393 16 6 -0.000000024 -0.000000189 -0.000000358 17 6 -0.000000246 -0.000000594 -0.000000424 18 6 -0.000000138 -0.000000367 -0.000000386 19 6 -0.000000449 -0.000000305 -0.000000177 20 6 -0.000000178 -0.000000414 -0.000000228 21 6 -0.000000379 -0.000000516 -0.000000306 22 6 -0.000000344 -0.000000601 -0.000000243 23 6 -0.000000288 -0.000000394 -0.000000131 24 6 -0.000000090 -0.000000232 -0.000000005 25 6 -0.000000161 -0.000000213 -0.000000173 26 6 0.000000207 0.000000303 0.000000098 27 6 0.000000336 0.000000524 0.000000203 28 6 0.000000589 0.000000613 0.000000194 29 6 0.000000480 0.000000626 0.000000271 30 6 0.000000342 0.000000410 0.000000098 31 6 0.000000264 0.000000201 0.000000074 32 1 -0.000000451 0.000000320 0.000000865 33 1 -0.000000201 0.000000246 0.000000528 34 1 0.000000063 0.000000083 0.000000029 35 1 0.000000146 -0.000000134 -0.000000313 36 1 -0.000000283 -0.000000749 -0.000000571 37 1 -0.000000490 -0.000000716 -0.000000408 38 1 -0.000000564 -0.000000723 -0.000000295 39 1 -0.000000057 -0.000000037 -0.000000015 40 1 0.000000043 -0.000000041 -0.000000154 41 1 0.000000390 0.000000520 0.000000224 42 1 0.000000602 0.000000742 0.000000262 43 1 0.000000358 0.000000362 0.000000070 44 1 -0.000000191 -0.000000054 0.000000112 45 1 -0.000000242 -0.000000130 0.000000106 46 1 0.000000438 0.000000126 -0.000000343 47 1 0.000000439 -0.000000074 -0.000000567 48 1 0.000000526 0.000000193 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000026 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= -8.64D-12 DEPred=-8.08D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.41815248D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22823 0.00000 0.00000 0.00000 0.00000 1.22823 D6 -0.88294 -0.00000 0.00000 0.00000 0.00000 -0.88294 D7 -2.97946 0.00000 0.00000 0.00000 0.00000 -2.97946 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.123953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928271 6.666311 2 9 0 -2.012121 10.806876 2.820637 3 9 0 2.347916 9.408344 -0.072985 4 8 0 1.087455 8.426218 4.446916 5 7 0 1.127615 11.186071 5.097254 6 7 0 2.117647 10.906745 5.974739 7 7 0 2.737449 12.579359 4.591094 8 7 0 -0.487014 7.382619 6.488845 9 7 0 3.761074 4.252798 12.000361 10 6 0 3.055624 11.765421 5.631105 11 6 0 1.519820 12.182356 4.282822 12 6 0 -0.105029 10.428596 5.106129 13 6 0 -0.056472 9.192654 4.168623 14 6 0 -1.346581 8.331817 4.367059 15 6 0 -1.353541 7.107235 3.441431 16 6 0 -1.470724 7.876731 5.798017 17 6 0 -2.190361 7.235998 8.031298 18 6 0 -0.870747 7.018994 7.765150 19 6 0 2.981808 4.724022 11.286736 20 6 0 0.123779 6.437851 8.684454 21 6 0 -0.112262 6.381114 10.061844 22 6 0 0.818494 5.818552 10.917107 23 6 0 2.013411 5.306779 10.403156 24 6 0 2.264239 5.366853 9.030217 25 6 0 1.324742 5.928593 8.182377 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168245 9.311367 1.951939 28 6 0 1.265850 9.754696 0.644579 29 6 0 0.293957 10.539147 0.050134 30 6 0 -0.818775 10.888943 0.804419 31 6 0 -0.913279 10.444067 2.109441 32 1 0 4.001406 11.812050 6.152065 33 1 0 0.892615 12.581561 3.498828 34 1 0 0.947409 8.008156 5.317031 35 1 0 -2.208154 8.960416 4.132012 36 1 0 -2.740285 7.011960 8.932396 37 1 0 -1.024528 6.795736 10.475515 38 1 0 0.629825 5.780392 11.983603 39 1 0 3.192072 4.971393 8.633559 40 1 0 1.514458 5.970938 7.117133 41 1 0 1.950684 8.702573 2.383669 42 1 0 0.410658 10.865268 -0.976103 43 1 0 -1.614031 11.500587 0.395483 44 1 0 -0.926976 11.085918 4.822158 45 1 0 -0.255362 10.104994 6.135540 46 1 0 -0.463352 6.500798 3.615250 47 1 0 -2.237228 6.493062 3.627213 48 1 0 -1.365157 7.414053 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794042 0.000000 5 N 5.467682 3.896757 5.601858 2.835726 0.000000 6 N 5.938927 5.197433 6.234837 3.090074 1.352097 7 N 7.652174 5.369789 5.653380 4.471225 2.188382 8 N 2.551974 5.244734 7.429535 2.781641 4.360023 9 N 9.344392 12.670953 13.203876 9.034390 10.132041 10 C 7.221320 5.873634 6.212351 4.052934 2.082753 11 C 6.630950 4.062578 5.230099 3.784500 1.345254 12 C 4.112756 3.000595 5.820745 2.422003 1.446810 13 C 4.043144 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701175 3.808734 5.598840 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265462 17 C 1.719293 6.319330 9.539101 5.000850 5.934700 18 C 2.540948 6.332377 8.803701 4.101892 5.336258 19 C 8.190420 11.559207 12.303981 8.004871 9.138150 20 C 3.986013 7.618057 9.511222 4.779017 6.035005 21 C 4.702219 8.696661 10.859620 6.095013 7.019406 22 C 6.074579 9.922125 11.662240 6.981091 7.923162 23 C 6.760693 10.195614 11.255409 6.787126 7.968895 24 C 6.291610 9.297310 9.960368 5.634818 7.115013 25 C 4.977279 7.980009 9.017014 4.499789 6.099009 26 C 5.267776 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661853 28 C 7.587517 4.072764 1.343772 4.031680 4.679129 29 C 7.827369 3.614604 2.347897 4.942246 5.156250 30 C 6.911644 2.344343 3.604156 4.792339 4.722833 31 C 5.598161 1.358265 4.058460 3.679462 3.693622 32 H 7.999971 6.947754 6.874814 4.781474 3.124603 33 H 6.828911 3.470870 4.994502 4.266581 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190598 35 H 2.841474 2.273224 6.216141 3.353442 4.124632 36 H 2.455448 7.230851 10.617407 6.063930 6.862373 37 H 4.426255 8.698375 11.378485 6.592643 7.268593 38 H 6.772886 10.779859 12.707288 8.000717 8.768749 39 H 7.115426 9.743025 9.808314 5.821787 7.442422 40 H 4.917060 7.367695 8.013002 3.652505 5.605994 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859230 4.504276 2.586739 5.984660 6.123937 43 H 7.343927 2.553641 4.504882 5.758809 5.451806 44 H 4.190524 2.293794 6.123855 3.357491 2.075345 45 H 3.522628 3.816729 6.768172 2.733660 2.039459 46 H 4.200980 4.644610 5.473584 2.608431 5.165200 47 H 3.440676 4.394340 6.573726 3.932241 5.958819 48 H 4.593704 3.480174 4.883787 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403494 0.000000 9 N 9.126006 11.192706 7.630127 0.000000 10 C 1.317273 1.358438 5.700435 9.874441 0.000000 11 C 2.201627 1.317294 5.650787 11.289885 2.085760 12 C 2.433803 3.601489 3.366867 10.030836 3.471660 13 C 3.305595 4.410698 2.974058 10.015585 4.294546 14 C 4.606058 5.896704 2.478267 10.049569 5.724234 15 C 5.736120 6.928353 3.180163 10.371228 6.777471 16 C 4.699854 6.424959 1.299644 8.886713 5.969724 17 C 6.021857 8.041755 2.302619 7.750647 7.334641 18 C 5.220219 7.349243 1.381460 6.858762 6.519134 19 C 8.196960 10.324614 6.490040 1.156965 9.031772 20 C 5.593664 7.829750 2.467054 5.385129 6.804532 21 C 6.492939 8.744610 3.729581 4.826003 7.658832 22 C 7.211415 9.455651 4.874439 3.504826 8.265096 23 C 7.140123 9.337811 5.087540 2.591576 8.097699 24 C 6.328336 8.482333 4.253384 3.507619 7.288479 25 C 5.503123 7.689326 2.874839 4.829183 6.601022 26 C 4.050945 4.386442 4.434768 11.359019 4.682196 27 C 4.430521 4.484117 5.200333 11.544811 4.808414 28 C 5.519364 5.071420 6.546352 12.862768 5.666723 29 C 6.209824 5.545578 7.213222 13.940839 6.346479 30 C 5.946016 5.462888 6.687082 13.797194 6.251087 31 C 4.933671 4.903661 5.360349 12.570270 5.468115 32 H 2.097514 2.150111 6.314997 9.560471 1.080776 33 H 3.230456 2.143937 6.154070 12.242239 3.145044 34 H 3.194348 4.962573 1.954997 8.166169 4.319752 35 H 5.088850 6.145446 3.317594 10.940945 6.150016 36 H 6.893228 8.935794 3.344482 7.700198 8.190633 37 H 6.857889 9.068030 4.065328 5.629713 8.050696 38 H 8.037385 10.262418 5.831537 3.484041 9.058659 39 H 6.591822 8.627245 4.893821 3.489341 7.429143 40 H 5.102068 7.179681 2.528533 5.643155 6.177338 41 H 4.216875 4.530032 4.953496 10.749827 4.598671 42 H 7.157495 6.272619 8.286139 14.944519 7.173655 43 H 6.738409 6.140218 7.440220 14.700183 7.020509 44 H 3.260410 3.963808 4.084830 10.963391 4.120343 45 H 2.509947 4.179081 2.754961 9.207392 3.738194 46 H 5.625043 6.938753 3.005947 9.654500 6.645534 47 H 6.629963 7.919564 3.470374 10.540778 7.734832 48 H 6.094972 6.952543 4.187814 11.337947 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806028 4.827240 3.916559 4.667305 18 C 6.670961 4.391139 4.280520 3.673819 4.351485 19 C 10.335325 8.959388 8.936853 8.923736 9.274900 20 C 7.370388 5.364961 5.292840 4.938519 5.488155 21 C 8.349562 6.398537 6.529772 6.144865 6.774799 22 C 9.219739 7.474815 7.595535 7.342150 7.890764 23 C 9.218224 7.666765 7.632420 7.541542 7.940001 24 C 8.339244 6.828846 6.607385 6.601066 6.881263 25 C 7.372525 5.635385 5.354630 5.241002 5.571262 26 C 3.312731 2.514788 1.525449 2.537096 3.000092 27 C 3.714727 3.580271 2.535294 3.621695 3.665541 28 C 4.381192 4.715812 3.805695 4.765107 4.657536 29 C 4.703034 5.072918 4.347159 5.118546 5.098349 30 C 4.386483 4.384754 3.844005 4.416999 4.641242 31 C 3.696648 3.103812 2.557417 3.121889 3.619734 32 H 3.128811 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582469 4.881409 5.917496 34 H 4.338339 2.647761 1.931231 2.503916 3.102242 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154755 5.767000 5.886579 4.952447 5.664171 37 H 8.592951 6.547782 6.816100 6.306861 7.048660 38 H 10.053818 8.333394 8.555024 8.272103 8.869214 39 H 8.586228 7.286611 6.950376 7.077771 7.223753 40 H 6.827522 5.151465 4.641227 4.617597 4.798685 41 H 3.987645 3.823205 2.730369 3.865650 3.818621 42 H 5.533648 6.119654 5.429922 6.168926 6.062163 43 H 5.039567 5.061268 4.689257 5.087833 5.352307 44 H 2.734936 1.090096 2.183881 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573119 10.557991 7.394239 28 C 6.129724 8.535389 7.921594 11.895701 8.771852 29 C 6.575767 8.987859 8.559760 12.934506 9.560391 30 C 5.868090 8.212980 7.964357 12.740865 9.099208 31 C 4.528526 6.855001 6.612109 11.494057 7.768916 32 H 6.749540 7.925260 7.022343 8.811615 7.094434 33 H 5.745178 7.656571 7.228631 11.258648 8.076323 34 H 2.469006 4.220080 3.205842 7.110674 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805952 6.940205 42 H 7.639349 10.053367 9.635628 13.953599 10.630648 43 H 6.506937 8.764961 8.657317 13.625819 9.867031 44 H 3.398065 5.168811 5.020382 9.876390 6.133999 45 H 2.560505 3.945790 3.543688 8.122126 4.482036 46 H 2.769921 4.798392 4.201925 8.595217 5.103481 47 H 2.685974 4.466555 4.389351 9.435896 5.581495 48 H 3.436685 5.699905 5.408052 10.257123 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042482 7.942118 6.732803 27 C 8.717605 9.627893 9.390106 8.176944 7.091262 28 C 10.097778 11.009913 10.750471 9.516767 8.453456 29 C 10.848437 11.859606 11.726860 10.548768 9.404950 30 C 10.320833 11.430484 11.459388 10.376040 9.145162 31 C 8.966043 10.097990 10.185428 9.152697 7.891691 32 H 7.855170 8.292078 8.021374 7.269255 6.775083 33 H 9.084520 10.038658 10.091996 9.194000 8.147659 34 H 5.126736 6.014302 5.856830 4.743234 3.560501 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929185 4.245963 5.260076 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078491 8.709048 7.443248 6.458466 42 H 11.925492 12.926102 12.765310 11.566968 10.444331 43 H 11.040962 12.202756 12.315644 11.279285 10.015947 44 H 7.088952 8.242585 8.555223 7.784556 6.554334 45 H 5.413282 6.510770 6.810487 6.097337 4.912086 46 H 6.457257 7.444844 7.323640 6.168261 4.937950 47 H 6.777351 7.933155 8.086321 7.122078 5.809971 48 H 7.837642 8.941641 8.944149 7.835785 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649891 6.484471 7.252518 7.258346 33 H 3.142398 3.628085 4.034501 4.052571 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308604 8.324101 9.605188 10.027076 9.207997 37 H 8.336858 9.153578 10.518962 11.155271 10.503655 38 H 10.057956 10.648566 12.032168 12.851701 12.376182 39 H 8.168845 8.220419 9.508634 10.633632 10.601874 40 H 5.918527 6.160971 7.501506 8.502978 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902326 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319328 3.650755 4.733167 5.439837 5.223304 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195868 3.932197 4.244263 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949119 4.921880 0.000000 35 H 2.822891 7.125382 4.809198 3.502664 0.000000 36 H 7.853026 8.730492 8.587321 5.259502 5.208007 37 H 9.127644 8.313581 9.264198 5.654065 6.806382 38 H 11.028604 9.041863 10.877333 7.036119 8.933877 39 H 9.453475 7.321708 9.464017 5.025912 8.083234 40 H 7.140012 6.421437 7.561691 2.777079 5.630788 41 H 3.363077 5.298595 4.172485 3.177010 4.518752 42 H 3.383904 8.037452 4.816944 6.932152 6.048097 43 H 2.131886 8.047880 4.133101 6.555889 4.557093 44 H 2.787650 5.156052 2.701678 3.637422 2.575942 45 H 4.093568 4.586325 3.795193 2.552125 3.022844 46 H 4.244910 7.387752 6.231202 2.675525 3.059591 47 H 4.434739 8.578290 6.847059 3.910615 2.518631 48 H 3.076735 7.890722 5.746368 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829829 10.121390 7.384029 5.482500 42 H 11.088497 12.237663 13.923289 11.611185 9.522253 43 H 9.710566 11.139576 13.116403 11.558325 9.249056 44 H 6.064592 7.097578 9.047570 8.299443 6.114780 45 H 4.854287 5.511640 7.327044 6.669239 4.602848 46 H 5.806699 6.889495 8.470145 6.394109 4.056559 47 H 5.354184 6.961428 8.863246 7.540310 5.150466 48 H 6.693275 8.112034 9.929974 8.103322 5.716672 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491729 6.394764 6.057131 4.763916 4.402880 47 H 4.895605 6.878808 5.992308 4.923309 4.823438 48 H 3.557414 5.140401 4.555961 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988764869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000015 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 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3161 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000186 -0.000000510 -0.000000520 2 9 0.000000091 0.000000053 -0.000000079 3 9 0.000000662 0.000000835 0.000000343 4 8 0.000000185 0.000000198 0.000000081 5 7 -0.000000305 0.000000184 0.000000429 6 7 -0.000000316 0.000000148 0.000000448 7 7 -0.000000273 0.000000360 0.000000766 8 7 -0.000000121 -0.000000206 -0.000000247 9 7 -0.000000501 -0.000000300 -0.000000136 10 6 -0.000000332 0.000000284 0.000000774 11 6 -0.000000362 0.000000141 0.000000615 12 6 -0.000000094 0.000000015 0.000000131 13 6 0.000000016 0.000000124 0.000000070 14 6 0.000000211 -0.000000022 -0.000000241 15 6 0.000000366 0.000000039 -0.000000378 16 6 0.000000128 -0.000000270 -0.000000231 17 6 -0.000000150 -0.000000529 -0.000000504 18 6 -0.000000079 -0.000000426 -0.000000374 19 6 -0.000000013 -0.000000602 0.000000257 20 6 -0.000000216 -0.000000383 -0.000000283 21 6 -0.000000392 -0.000000630 -0.000000364 22 6 -0.000000676 -0.000000498 -0.000000213 23 6 -0.000000376 -0.000000327 -0.000000218 24 6 -0.000000131 -0.000000118 -0.000000339 25 6 -0.000000079 -0.000000130 -0.000000174 26 6 0.000000265 0.000000270 0.000000068 27 6 0.000000398 0.000000469 0.000000202 28 6 0.000000453 0.000000673 0.000000318 29 6 0.000000508 0.000000602 0.000000194 30 6 0.000000369 0.000000398 0.000000149 31 6 0.000000237 0.000000272 0.000000028 32 1 -0.000000431 0.000000327 0.000000861 33 1 -0.000000165 0.000000311 0.000000538 34 1 0.000000083 0.000000082 0.000000010 35 1 0.000000113 -0.000000116 -0.000000279 36 1 -0.000000310 -0.000000721 -0.000000580 37 1 -0.000000477 -0.000000765 -0.000000358 38 1 -0.000000569 -0.000000753 -0.000000224 39 1 0.000000038 -0.000000039 -0.000000017 40 1 0.000000089 -0.000000041 -0.000000094 41 1 0.000000385 0.000000534 0.000000243 42 1 0.000000599 0.000000742 0.000000284 43 1 0.000000340 0.000000368 0.000000089 44 1 -0.000000199 -0.000000085 0.000000134 45 1 -0.000000280 -0.000000147 0.000000097 46 1 0.000000485 0.000000122 -0.000000334 47 1 0.000000480 -0.000000077 -0.000000577 48 1 0.000000532 0.000000142 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000064 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 142 DE= -6.96D-11 DEPred=-3.12D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.01065757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16215 0.83785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -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 0.000014 0.000004 NO Predicted change in Energy=-2.380460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928272 6.666313 2 9 0 -2.012119 10.806880 2.820637 3 9 0 2.347913 9.408336 -0.072985 4 8 0 1.087453 8.426216 4.446916 5 7 0 1.127619 11.186069 5.097253 6 7 0 2.117653 10.906741 5.974735 7 7 0 2.737456 12.579352 4.591087 8 7 0 -0.487016 7.382621 6.488847 9 7 0 3.761077 4.252804 12.000361 10 6 0 3.055631 11.765414 5.631098 11 6 0 1.519825 12.182352 4.282819 12 6 0 -0.105026 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346584 8.331820 4.367061 15 6 0 -1.353547 7.107238 3.441433 16 6 0 -1.470726 7.876733 5.798019 17 6 0 -2.190364 7.235998 8.031299 18 6 0 -0.870749 7.018995 7.765152 19 6 0 2.981810 4.724027 11.286736 20 6 0 0.123777 6.437852 8.684455 21 6 0 -0.112274 6.381091 10.061842 22 6 0 0.818483 5.818530 10.917104 23 6 0 2.013412 5.306783 10.403156 24 6 0 2.264250 5.366880 9.030220 25 6 0 1.324752 5.928620 8.182381 26 6 0 0.058015 9.654068 2.719147 27 6 0 1.168244 9.311364 1.951939 28 6 0 1.265849 9.754692 0.644579 29 6 0 0.293957 10.539144 0.050134 30 6 0 -0.818774 10.888943 0.804419 31 6 0 -0.913279 10.444068 2.109441 32 1 0 4.001415 11.812039 6.152055 33 1 0 0.892618 12.581560 3.498827 34 1 0 0.947407 8.008155 5.317031 35 1 0 -2.208156 8.960421 4.132015 36 1 0 -2.740288 7.011960 8.932397 37 1 0 -1.024550 6.795691 10.475512 38 1 0 0.629805 5.780350 11.983598 39 1 0 3.192093 4.971441 8.633564 40 1 0 1.514477 5.970982 7.117139 41 1 0 1.950681 8.702569 2.383669 42 1 0 0.410658 10.865264 -0.976104 43 1 0 -1.614029 11.500588 0.395484 44 1 0 -0.926973 11.085919 4.822159 45 1 0 -0.255359 10.104995 6.135541 46 1 0 -0.463358 6.500800 3.615250 47 1 0 -2.237234 6.493066 3.627218 48 1 0 -1.365165 7.414055 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467686 3.896757 5.601858 2.835726 0.000000 6 N 5.938932 5.197434 6.234834 3.090072 1.352097 7 N 7.652178 5.369787 5.653376 4.471223 2.188382 8 N 2.551974 5.244735 7.429535 2.781641 4.360022 9 N 9.344393 12.670952 13.203872 9.034388 10.132037 10 C 7.221325 5.873633 6.212347 4.052932 2.082753 11 C 6.630953 4.062577 5.230099 3.784499 1.345253 12 C 4.112759 3.000596 5.820745 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701172 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265463 17 C 1.719293 6.319332 9.539101 5.000851 5.934703 18 C 2.540949 6.332379 8.803700 4.101892 5.336260 19 C 8.190421 11.559207 12.303977 8.004870 9.138146 20 C 3.986013 7.618058 9.511221 4.779017 6.035005 21 C 4.702219 8.696670 10.859626 6.095021 7.019423 22 C 6.074579 9.922133 11.662244 6.981097 7.923176 23 C 6.760694 10.195615 11.255406 6.787125 7.968893 24 C 6.291612 9.297303 9.960357 5.634808 7.114993 25 C 4.977281 7.980001 9.017004 4.499777 6.098988 26 C 5.267777 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827370 3.614604 2.347897 4.942246 5.156250 30 C 6.911646 2.344343 3.604156 4.792339 4.722833 31 C 5.598163 1.358265 4.058460 3.679462 3.693622 32 H 7.999977 6.947753 6.874808 4.781472 3.124604 33 H 6.828915 3.470869 4.994504 4.266581 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190598 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063931 6.862377 37 H 4.426254 8.698392 11.378498 6.592658 7.268626 38 H 6.772886 10.779871 12.707296 8.000727 8.768772 39 H 7.115428 9.743013 9.808297 5.821770 7.442389 40 H 4.917063 7.367681 8.012984 3.652481 5.605955 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343930 2.553640 4.504882 5.758808 5.451806 44 H 4.190527 2.293795 6.123856 3.357491 2.075345 45 H 3.522633 3.816731 6.768172 2.733660 2.039459 46 H 4.200979 4.644609 5.473581 2.608430 5.165199 47 H 3.440672 4.394342 6.573727 3.932241 5.958819 48 H 4.593702 3.480173 4.883789 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403493 0.000000 9 N 9.126001 11.192700 7.630128 0.000000 10 C 1.317273 1.358438 5.700434 9.874435 0.000000 11 C 2.201627 1.317294 5.650786 11.289880 2.085760 12 C 2.433804 3.601489 3.366866 10.030833 3.471661 13 C 3.305594 4.410696 2.974058 10.015584 4.294545 14 C 4.606058 5.896702 2.478267 10.049569 5.724234 15 C 5.736120 6.928351 3.180164 10.371230 6.777469 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021861 8.041759 2.302618 7.750648 7.334646 18 C 5.220221 7.349245 1.381460 6.858763 6.519137 19 C 8.196955 10.324609 6.490041 1.156965 9.031767 20 C 5.593665 7.829751 2.467054 5.385129 6.804533 21 C 6.492960 8.744631 3.729584 4.826003 7.658854 22 C 7.211432 9.455669 4.874441 3.504826 8.265115 23 C 7.140120 9.337807 5.087540 2.591576 8.097696 24 C 6.328312 8.482309 4.253382 3.507619 7.288453 25 C 5.503098 7.689302 2.874836 4.829183 6.600996 26 C 4.050944 4.386439 4.434768 11.359017 4.682194 27 C 4.430518 4.484114 5.200333 11.544808 4.808410 28 C 5.519361 5.071416 6.546351 12.862765 5.666718 29 C 6.209822 5.545575 7.213222 13.940837 6.346475 30 C 5.946015 5.462885 6.687082 13.797192 6.251084 31 C 4.933671 4.903659 5.360349 12.570268 5.468113 32 H 2.097515 2.150111 6.314997 9.560465 1.080776 33 H 3.230457 2.143937 6.154069 12.242235 3.145044 34 H 3.194346 4.962571 1.954997 8.166168 4.319750 35 H 5.088850 6.145444 3.317594 10.940945 6.150015 36 H 6.893233 8.935799 3.344482 7.700201 8.190639 37 H 6.857927 9.068069 4.065333 5.629713 8.050736 38 H 8.037413 10.262448 5.831540 3.484041 9.058690 39 H 6.591782 8.627203 4.893818 3.489341 7.429098 40 H 5.102022 7.179636 2.528528 5.643155 6.177290 41 H 4.216872 4.530029 4.953495 10.749824 4.598667 42 H 7.157493 6.272615 8.286139 14.944516 7.173651 43 H 6.738408 6.140215 7.440220 14.700181 7.020507 44 H 3.260411 3.963808 4.084829 10.963387 4.120343 45 H 2.509948 4.179082 2.754960 9.207389 3.738196 46 H 5.625042 6.938751 3.005948 9.654503 6.645531 47 H 6.629963 7.919562 3.470373 10.540780 7.734831 48 H 6.094972 6.952543 4.187815 11.337949 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230699 4.806031 4.827241 3.916559 4.667303 18 C 6.670963 4.391141 4.280520 3.673819 4.351485 19 C 10.335321 8.959385 8.936852 8.923736 9.274902 20 C 7.370388 5.364961 5.292840 4.938519 5.488155 21 C 8.349580 6.398550 6.529780 6.144868 6.774797 22 C 9.219754 7.474825 7.595542 7.342153 7.890763 23 C 9.218221 7.666763 7.632419 7.541543 7.940003 24 C 8.339223 6.828831 6.607376 6.601064 6.881268 25 C 7.372503 5.635369 5.354619 5.240999 5.571267 26 C 3.312730 2.514789 1.525449 2.537097 3.000092 27 C 3.714726 3.580272 2.535294 3.621695 3.665541 28 C 4.381191 4.715812 3.805695 4.765107 4.657536 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386482 4.384754 3.844005 4.416999 4.641241 31 C 3.696647 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221267 6.625648 7.626156 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338338 2.647760 1.931231 2.503916 3.102243 35 H 4.929647 2.743646 2.164488 1.092105 2.154425 36 H 8.154758 5.767003 5.886579 4.952447 5.664169 37 H 8.592985 6.547808 6.816116 6.306867 7.048657 38 H 10.053843 8.333411 8.555035 8.272107 8.869211 39 H 8.586193 7.286587 6.950361 7.077767 7.223760 40 H 6.827483 5.151435 4.641207 4.617592 4.798693 41 H 3.987644 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119655 5.429922 6.168926 6.062163 43 H 5.039565 5.061269 4.689257 5.087833 5.352307 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054642 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762726 2.453572 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308126 6.777409 27 C 4.880026 7.248862 6.573119 10.557989 7.394238 28 C 6.129724 8.535389 7.921594 11.895698 8.771851 29 C 6.575767 8.987860 8.559760 12.934503 9.560390 30 C 5.868091 8.212981 7.964358 12.740864 9.099208 31 C 4.528527 6.855003 6.612110 11.494056 7.768916 32 H 6.749541 7.925265 7.022346 8.811610 7.094435 33 H 5.745178 7.656573 7.228632 11.258645 8.076324 34 H 2.469006 4.220081 3.205843 7.110673 3.805754 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821480 2.743568 2.723889 4.582663 2.157449 38 H 6.860645 5.068819 4.645556 2.670835 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805949 6.940203 42 H 7.639349 10.053367 9.635629 13.953597 10.630648 43 H 6.506938 8.764963 8.657318 13.625818 9.867032 44 H 3.398065 5.168813 5.020383 9.876387 6.133998 45 H 2.560505 3.945793 3.543689 8.122124 4.482035 46 H 2.769921 4.798391 4.201926 8.595220 5.103483 47 H 2.685972 4.466551 4.389349 9.435897 5.581494 48 H 3.436685 5.699903 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082740 9.042481 7.942109 6.732794 27 C 8.717612 9.627898 9.390104 8.176934 7.091252 28 C 10.097785 11.009918 10.750469 9.516757 8.453446 29 C 10.848444 11.859611 11.726858 10.548759 9.404941 30 C 10.320841 11.430490 11.459387 10.376031 9.145153 31 C 8.966051 10.097996 10.185427 9.152688 7.891682 32 H 7.855194 8.292099 8.021370 7.269226 6.775055 33 H 9.084536 10.038671 10.091993 9.193981 8.147640 34 H 5.126743 6.014308 5.856829 4.743224 3.560489 35 H 6.797685 8.066564 8.396304 7.543763 6.170796 36 H 2.929181 4.245962 5.260078 5.268896 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078495 8.709045 7.443237 6.458455 42 H 11.925499 12.926107 12.765308 11.566959 10.444322 43 H 11.040970 12.202762 12.315643 11.279277 10.015939 44 H 7.088965 8.242595 8.555221 7.784542 6.554319 45 H 5.413296 6.510781 6.810484 6.097321 4.912068 46 H 6.457255 7.444843 7.323642 6.168268 4.937956 47 H 6.777344 7.933149 8.086322 7.122085 5.809979 48 H 7.837641 8.941641 8.944151 7.835789 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649886 6.484465 7.252514 7.258343 33 H 3.142399 3.628087 4.034503 4.052572 3.612984 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041298 4.089312 36 H 7.308605 8.324101 9.605187 10.027076 9.207998 37 H 8.336874 9.153592 10.518976 11.155286 10.503670 38 H 10.057966 10.648575 12.032178 12.851711 12.376193 39 H 8.168830 8.220402 9.508617 10.633616 10.601859 40 H 5.918509 6.160951 7.501487 8.502961 8.335517 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650752 4.733165 5.439834 5.223302 47 H 4.010573 4.727223 5.639675 5.964328 5.413313 48 H 2.673696 3.195870 3.932199 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949117 4.921880 0.000000 35 H 2.822892 7.125381 4.809197 3.502664 0.000000 36 H 7.853028 8.730499 8.587324 5.259502 5.208006 37 H 9.127660 8.313624 9.264229 5.654079 6.806389 38 H 11.028615 9.041898 10.877356 7.036128 8.933881 39 H 9.453460 7.321658 9.463986 5.025897 8.083230 40 H 7.139996 6.421386 7.561656 2.777054 5.630782 41 H 3.363077 5.298590 4.172487 3.177008 4.518752 42 H 3.383904 8.037447 4.816945 6.932151 6.048098 43 H 2.131886 8.047877 4.133100 6.555889 4.557094 44 H 2.787651 5.156053 2.701678 3.637421 2.575941 45 H 4.093569 4.586327 3.795193 2.552125 3.022843 46 H 4.244909 7.387749 6.231201 2.675526 3.059591 47 H 4.434740 8.578288 6.847059 3.910615 2.518632 48 H 3.076735 7.890721 5.746369 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317700 0.000000 38 H 4.710013 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829841 10.121399 7.384011 5.482479 42 H 11.088498 12.237677 13.923299 11.611169 9.522237 43 H 9.710568 11.139592 13.116414 11.558311 9.249041 44 H 6.064594 7.097603 9.047587 8.299420 6.114753 45 H 4.854290 5.511669 7.327062 6.669215 4.602816 46 H 5.806698 6.889491 8.470142 6.394118 4.056571 47 H 5.354179 6.961417 8.863237 7.540322 5.150482 48 H 6.693273 8.112032 9.929972 8.103328 5.716679 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491727 6.394762 6.057130 4.763915 4.402879 47 H 4.895605 6.878810 5.992309 4.923309 4.823437 48 H 3.557416 5.140401 4.555961 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989772639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2978 2776. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000000512 -0.000000534 2 9 0.000000124 0.000000032 -0.000000040 3 9 0.000000613 0.000000862 0.000000387 4 8 0.000000089 0.000000209 0.000000092 5 7 -0.000000198 0.000000044 0.000000426 6 7 -0.000000359 0.000000160 0.000000483 7 7 -0.000000356 0.000000379 0.000000789 8 7 0.000000046 -0.000000253 -0.000000151 9 7 -0.000000385 -0.000000384 -0.000000014 10 6 -0.000000395 0.000000248 0.000000729 11 6 -0.000000183 0.000000349 0.000000565 12 6 -0.000000205 -0.000000005 0.000000189 13 6 0.000000181 0.000000106 -0.000000026 14 6 0.000000148 -0.000000108 -0.000000247 15 6 0.000000476 0.000000051 -0.000000396 16 6 -0.000000079 -0.000000164 -0.000000364 17 6 -0.000000148 -0.000000589 -0.000000480 18 6 -0.000000166 -0.000000389 -0.000000309 19 6 -0.000000364 -0.000000372 -0.000000085 20 6 -0.000000187 -0.000000399 -0.000000271 21 6 -0.000000366 -0.000000558 -0.000000363 22 6 -0.000000381 -0.000000592 -0.000000236 23 6 -0.000000342 -0.000000354 -0.000000178 24 6 -0.000000134 -0.000000197 -0.000000098 25 6 -0.000000126 -0.000000204 -0.000000111 26 6 0.000000217 0.000000300 0.000000070 27 6 0.000000350 0.000000513 0.000000208 28 6 0.000000566 0.000000620 0.000000238 29 6 0.000000484 0.000000624 0.000000242 30 6 0.000000349 0.000000406 0.000000113 31 6 0.000000230 0.000000223 0.000000094 32 1 -0.000000458 0.000000326 0.000000862 33 1 -0.000000196 0.000000262 0.000000530 34 1 0.000000067 0.000000077 0.000000045 35 1 0.000000139 -0.000000123 -0.000000303 36 1 -0.000000293 -0.000000742 -0.000000571 37 1 -0.000000484 -0.000000688 -0.000000383 38 1 -0.000000550 -0.000000695 -0.000000278 39 1 -0.000000060 -0.000000064 -0.000000016 40 1 0.000000042 -0.000000072 -0.000000149 41 1 0.000000388 0.000000529 0.000000225 42 1 0.000000603 0.000000744 0.000000263 43 1 0.000000353 0.000000362 0.000000073 44 1 -0.000000198 -0.000000054 0.000000112 45 1 -0.000000251 -0.000000139 0.000000111 46 1 0.000000450 0.000000126 -0.000000341 47 1 0.000000451 -0.000000072 -0.000000566 48 1 0.000000528 0.000000179 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 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= 6.23D-11 DEPred=-2.38D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.88279673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69656 0.30344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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-0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13799 0.00000 0.00000 -0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.281255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928272 6.666312 2 9 0 -2.012119 10.806879 2.820638 3 9 0 2.347914 9.408338 -0.072986 4 8 0 1.087454 8.426216 4.446916 5 7 0 1.127618 11.186070 5.097253 6 7 0 2.117652 10.906743 5.974735 7 7 0 2.737453 12.579355 4.591088 8 7 0 -0.487016 7.382621 6.488846 9 7 0 3.761075 4.252801 12.000361 10 6 0 3.055629 11.765417 5.631099 11 6 0 1.519822 12.182354 4.282820 12 6 0 -0.105027 10.428596 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346583 8.331819 4.367060 15 6 0 -1.353545 7.107236 3.441433 16 6 0 -1.470726 7.876733 5.798018 17 6 0 -2.190363 7.235999 8.031299 18 6 0 -0.870749 7.018994 7.765151 19 6 0 2.981809 4.724025 11.286737 20 6 0 0.123778 6.437852 8.684455 21 6 0 -0.112270 6.381098 10.061843 22 6 0 0.818486 5.818536 10.917105 23 6 0 2.013411 5.306781 10.403156 24 6 0 2.264247 5.366872 9.030219 25 6 0 1.324749 5.928611 8.182380 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168244 9.311365 1.951939 28 6 0 1.265849 9.754693 0.644579 29 6 0 0.293956 10.539145 0.050134 30 6 0 -0.818775 10.888943 0.804419 31 6 0 -0.913279 10.444068 2.109441 32 1 0 4.001413 11.812044 6.152056 33 1 0 0.892615 12.581561 3.498827 34 1 0 0.947408 8.008155 5.317031 35 1 0 -2.208155 8.960419 4.132014 36 1 0 -2.740287 7.011960 8.932396 37 1 0 -1.024543 6.795705 10.475513 38 1 0 0.629811 5.780363 11.983600 39 1 0 3.192087 4.971426 8.633563 40 1 0 1.514471 5.970968 7.117138 41 1 0 1.950682 8.702570 2.383669 42 1 0 0.410658 10.865265 -0.976103 43 1 0 -1.614029 11.500588 0.395484 44 1 0 -0.926974 11.085918 4.822160 45 1 0 -0.255359 10.104994 6.135541 46 1 0 -0.463356 6.500800 3.615250 47 1 0 -2.237232 6.493064 3.627217 48 1 0 -1.365162 7.414054 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794041 0.000000 5 N 5.467685 3.896757 5.601858 2.835726 0.000000 6 N 5.938931 5.197433 6.234834 3.090072 1.352097 7 N 7.652177 5.369787 5.653378 4.471224 2.188382 8 N 2.551974 5.244734 7.429535 2.781641 4.360023 9 N 9.344393 12.670953 13.203874 9.034389 10.132040 10 C 7.221325 5.873632 6.212347 4.052932 2.082753 11 C 6.630952 4.062576 5.230100 3.784500 1.345253 12 C 4.112758 3.000595 5.820746 2.422003 1.446810 13 C 4.043145 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701173 3.808735 5.598839 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265463 17 C 1.719293 6.319331 9.539101 5.000851 5.934702 18 C 2.540949 6.332378 8.803700 4.101892 5.336260 19 C 8.190421 11.559207 12.303979 8.004871 9.138149 20 C 3.986013 7.618058 9.511222 4.779017 6.035005 21 C 4.702219 8.696667 10.859624 6.095019 7.019419 22 C 6.074579 9.922130 11.662243 6.981095 7.923173 23 C 6.760694 10.195614 11.255408 6.787126 7.968894 24 C 6.291611 9.297305 9.960361 5.634812 7.114999 25 C 4.977280 7.980004 9.017007 4.499781 6.098995 26 C 5.267777 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031680 4.679129 29 C 7.827369 3.614604 2.347897 4.942246 5.156250 30 C 6.911645 2.344343 3.604156 4.792339 4.722833 31 C 5.598162 1.358265 4.058460 3.679462 3.693622 32 H 7.999976 6.947753 6.874809 4.781473 3.124604 33 H 6.828913 3.470868 4.994506 4.266582 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216141 3.353443 4.124632 36 H 2.455448 7.230852 10.617406 6.063931 6.862376 37 H 4.426254 8.698387 11.378494 6.592654 7.268616 38 H 6.772886 10.779867 12.707294 8.000724 8.768766 39 H 7.115427 9.743017 9.808303 5.821776 7.442400 40 H 4.917062 7.367685 8.012990 3.652489 5.605968 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859231 4.504276 2.586739 5.984659 6.123937 43 H 7.343929 2.553640 4.504882 5.758808 5.451805 44 H 4.190525 2.293795 6.123856 3.357491 2.075345 45 H 3.522632 3.816731 6.768172 2.733660 2.039459 46 H 4.200979 4.644609 5.473582 2.608430 5.165200 47 H 3.440673 4.394342 6.573726 3.932241 5.958819 48 H 4.593702 3.480174 4.883788 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403494 0.000000 9 N 9.126004 11.192705 7.630128 0.000000 10 C 1.317273 1.358438 5.700435 9.874440 0.000000 11 C 2.201627 1.317294 5.650787 11.289884 2.085760 12 C 2.433804 3.601489 3.366866 10.030834 3.471661 13 C 3.305594 4.410697 2.974058 10.015585 4.294545 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736120 6.928352 3.180163 10.371230 6.777470 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021861 8.041759 2.302618 7.750648 7.334645 18 C 5.220222 7.349246 1.381460 6.858763 6.519137 19 C 8.196958 10.324613 6.490041 1.156965 9.031771 20 C 5.593666 7.829752 2.467054 5.385129 6.804534 21 C 6.492955 8.744626 3.729583 4.826003 7.658849 22 C 7.211429 9.455665 4.874441 3.504826 8.265111 23 C 7.140122 9.337810 5.087540 2.591577 8.097699 24 C 6.328321 8.482319 4.253383 3.507619 7.288463 25 C 5.503106 7.689311 2.874837 4.829183 6.601006 26 C 4.050944 4.386440 4.434768 11.359018 4.682194 27 C 4.430518 4.484115 5.200333 11.544810 4.808410 28 C 5.519361 5.071417 6.546352 12.862767 5.666719 29 C 6.209822 5.545575 7.213222 13.940838 6.346475 30 C 5.946014 5.462885 6.687082 13.797193 6.251084 31 C 4.933670 4.903659 5.360349 12.570269 5.468113 32 H 2.097515 2.150111 6.314998 9.560470 1.080776 33 H 3.230456 2.143937 6.154070 12.242238 3.145044 34 H 3.194347 4.962573 1.954998 8.166169 4.319751 35 H 5.088850 6.145444 3.317594 10.940945 6.150015 36 H 6.893233 8.935798 3.344482 7.700200 8.190638 37 H 6.857917 9.068058 4.065331 5.629713 8.050726 38 H 8.037406 10.262440 5.831539 3.484041 9.058683 39 H 6.591795 8.627218 4.893819 3.489341 7.429114 40 H 5.102037 7.179651 2.528530 5.643155 6.177306 41 H 4.216872 4.530031 4.953495 10.749825 4.598668 42 H 7.157493 6.272616 8.286139 14.944518 7.173651 43 H 6.738408 6.140215 7.440220 14.700182 7.020506 44 H 3.260411 3.963808 4.084828 10.963388 4.120343 45 H 2.509948 4.179081 2.754960 9.207390 3.738195 46 H 5.625042 6.938752 3.005948 9.654502 6.645532 47 H 6.629963 7.919563 3.470373 10.540779 7.734832 48 H 6.094972 6.952543 4.187814 11.337948 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527190 1.506703 2.481804 17 C 7.230699 4.806030 4.827240 3.916559 4.667303 18 C 6.670963 4.391140 4.280520 3.673819 4.351485 19 C 10.335324 8.959386 8.936852 8.923736 9.274901 20 C 7.370389 5.364961 5.292840 4.938519 5.488155 21 C 8.349575 6.398546 6.529778 6.144867 6.774797 22 C 9.219750 7.474822 7.595540 7.342152 7.890763 23 C 9.218224 7.666763 7.632419 7.541542 7.940002 24 C 8.339231 6.828835 6.607379 6.601064 6.881266 25 C 7.372511 5.635374 5.354622 5.241000 5.571265 26 C 3.312730 2.514789 1.525449 2.537096 3.000092 27 C 3.714727 3.580272 2.535294 3.621695 3.665541 28 C 4.381192 4.715812 3.805695 4.765106 4.657536 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386482 4.384754 3.844005 4.416999 4.641242 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881408 5.917496 34 H 4.338339 2.647760 1.931231 2.503916 3.102243 35 H 4.929647 2.743646 2.164488 1.092105 2.154425 36 H 8.154757 5.767002 5.886579 4.952447 5.664169 37 H 8.592975 6.547800 6.816111 6.306865 7.048658 38 H 10.053836 8.333406 8.555032 8.272106 8.869211 39 H 8.586205 7.286594 6.950366 7.077768 7.223757 40 H 6.827496 5.151444 4.641213 4.617594 4.798690 41 H 3.987645 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119654 5.429922 6.168926 6.062163 43 H 5.039565 5.061268 4.689257 5.087833 5.352307 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054643 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028602 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308127 6.777409 27 C 4.880026 7.248862 6.573119 10.557990 7.394238 28 C 6.129724 8.535389 7.921594 11.895699 8.771851 29 C 6.575767 8.987859 8.559760 12.934505 9.560391 30 C 5.868090 8.212981 7.964358 12.740865 9.099208 31 C 4.528527 6.855002 6.612109 11.494057 7.768916 32 H 6.749542 7.925265 7.022347 8.811615 7.094437 33 H 5.745178 7.656572 7.228632 11.258647 8.076324 34 H 2.469006 4.220081 3.205843 7.110674 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931542 37 H 4.821478 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670836 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779341 4.020173 2.684689 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805950 6.940204 42 H 7.639349 10.053367 9.635629 13.953598 10.630648 43 H 6.506938 8.764962 8.657318 13.625818 9.867032 44 H 3.398064 5.168811 5.020382 9.876387 6.133998 45 H 2.560505 3.945792 3.543689 8.122124 4.482035 46 H 2.769921 4.798391 4.201925 8.595219 5.103482 47 H 2.685973 4.466553 4.389349 9.435896 5.581494 48 H 3.436685 5.699904 5.408052 10.257125 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040928 9.082739 9.042482 7.942112 6.732797 27 C 8.717610 9.627896 9.390105 8.176937 7.091256 28 C 10.097783 11.009916 10.750470 9.516761 8.453450 29 C 10.848442 11.859610 11.726859 10.548762 9.404944 30 C 10.320839 11.430488 11.459387 10.376034 9.145156 31 C 8.966049 10.097994 10.185427 9.152691 7.891685 32 H 7.855189 8.292096 8.021374 7.269237 6.775066 33 H 9.084532 10.038668 10.091995 9.193988 8.147646 34 H 5.126741 6.014306 5.856829 4.743227 3.560493 35 H 6.797684 8.066563 8.396304 7.543764 6.170797 36 H 2.929182 4.245962 5.260077 5.268894 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078494 8.709047 7.443241 6.458459 42 H 11.925497 12.926106 12.765309 11.566962 10.444325 43 H 11.040967 12.202760 12.315643 11.279280 10.015942 44 H 7.088961 8.242591 8.555221 7.784546 6.554323 45 H 5.413292 6.510777 6.810485 6.097325 4.912073 46 H 6.457256 7.444843 7.323641 6.168265 4.937954 47 H 6.777346 7.933150 8.086321 7.122082 5.809976 48 H 7.837641 8.941640 8.944150 7.835787 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252513 7.258343 33 H 3.142399 3.628088 4.034504 4.052573 3.612983 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034348 4.986159 5.041297 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207997 37 H 8.336869 9.153588 10.518972 11.155281 10.503665 38 H 10.057963 10.648573 12.032175 12.851708 12.376190 39 H 8.168835 8.220408 9.508623 10.633622 10.601864 40 H 5.918514 6.160958 7.501493 8.502966 8.335522 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010573 4.727223 5.639674 5.964327 5.413313 48 H 2.673696 3.195869 3.932198 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949119 4.921881 0.000000 35 H 2.822892 7.125381 4.809196 3.502664 0.000000 36 H 7.853027 8.730499 8.587322 5.259502 5.208006 37 H 9.127655 8.313613 9.264220 5.654075 6.806387 38 H 11.028611 9.041890 10.877349 7.036125 8.933880 39 H 9.453465 7.321676 9.463997 5.025902 8.083231 40 H 7.140001 6.421403 7.561667 2.777062 5.630784 41 H 3.363077 5.298591 4.172488 3.177009 4.518752 42 H 3.383904 8.037447 4.816945 6.932151 6.048097 43 H 2.131886 8.047876 4.133100 6.555889 4.557093 44 H 2.787651 5.156052 2.701678 3.637421 2.575941 45 H 4.093569 4.586327 3.795193 2.552125 3.022844 46 H 4.244909 7.387750 6.231202 2.675525 3.059591 47 H 4.434740 8.578289 6.847059 3.910615 2.518632 48 H 3.076735 7.890721 5.746369 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317704 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741497 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829838 10.121397 7.384017 5.482486 42 H 11.088498 12.237673 13.923296 11.611175 9.522242 43 H 9.710567 11.139587 13.116410 11.558316 9.249046 44 H 6.064593 7.097595 9.047581 8.299426 6.114761 45 H 4.854289 5.511660 7.327056 6.669222 4.602825 46 H 5.806698 6.889492 8.470143 6.394115 4.056567 47 H 5.354181 6.961420 8.863240 7.540318 5.150477 48 H 6.693274 8.112032 9.929973 8.103326 5.716676 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491727 6.394763 6.057131 4.763915 4.402879 47 H 4.895605 6.878809 5.992309 4.923309 4.823437 48 H 3.557415 5.140401 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989270365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 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 4.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000026 -0.000000520 -0.000000520 2 9 0.000000127 0.000000035 -0.000000060 3 9 0.000000622 0.000000858 0.000000378 4 8 0.000000135 0.000000197 0.000000077 5 7 -0.000000258 0.000000101 0.000000406 6 7 -0.000000252 0.000000142 0.000000582 7 7 -0.000000390 0.000000313 0.000000781 8 7 0.000000081 -0.000000240 -0.000000200 9 7 -0.000000363 -0.000000387 -0.000000003 10 6 -0.000000413 0.000000265 0.000000712 11 6 -0.000000151 0.000000392 0.000000517 12 6 -0.000000222 -0.000000042 0.000000160 13 6 0.000000133 0.000000100 0.000000008 14 6 0.000000169 -0.000000074 -0.000000236 15 6 0.000000433 0.000000045 -0.000000391 16 6 -0.000000139 -0.000000155 -0.000000417 17 6 -0.000000152 -0.000000571 -0.000000506 18 6 -0.000000194 -0.000000443 -0.000000175 19 6 -0.000000414 -0.000000349 -0.000000119 20 6 -0.000000190 -0.000000384 -0.000000322 21 6 -0.000000384 -0.000000579 -0.000000359 22 6 -0.000000421 -0.000000602 -0.000000228 23 6 -0.000000291 -0.000000379 -0.000000171 24 6 -0.000000124 -0.000000170 -0.000000098 25 6 -0.000000104 -0.000000184 -0.000000102 26 6 0.000000243 0.000000289 0.000000073 27 6 0.000000364 0.000000495 0.000000216 28 6 0.000000559 0.000000621 0.000000251 29 6 0.000000486 0.000000625 0.000000217 30 6 0.000000346 0.000000410 0.000000118 31 6 0.000000198 0.000000248 0.000000100 32 1 -0.000000462 0.000000317 0.000000860 33 1 -0.000000192 0.000000269 0.000000540 34 1 0.000000074 0.000000087 0.000000032 35 1 0.000000137 -0.000000126 -0.000000290 36 1 -0.000000288 -0.000000732 -0.000000590 37 1 -0.000000492 -0.000000738 -0.000000376 38 1 -0.000000573 -0.000000733 -0.000000275 39 1 -0.000000032 -0.000000024 -0.000000012 40 1 0.000000072 -0.000000041 -0.000000141 41 1 0.000000390 0.000000528 0.000000232 42 1 0.000000602 0.000000744 0.000000267 43 1 0.000000349 0.000000366 0.000000077 44 1 -0.000000195 -0.000000052 0.000000114 45 1 -0.000000259 -0.000000143 0.000000122 46 1 0.000000466 0.000000122 -0.000000337 47 1 0.000000464 -0.000000070 -0.000000570 48 1 0.000000529 0.000000169 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 9.55D-12 DEPred=-3.28D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.47027519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 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0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.816270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928273 6.666316 2 9 0 -2.012115 10.806891 2.820639 3 9 0 2.347905 9.408316 -0.072988 4 8 0 1.087448 8.426210 4.446914 5 7 0 1.127630 11.186064 5.097250 6 7 0 2.117668 10.906728 5.974725 7 7 0 2.737476 12.579332 4.591070 8 7 0 -0.487022 7.382629 6.488851 9 7 0 3.761087 4.252820 12.000360 10 6 0 3.055651 11.765393 5.631081 11 6 0 1.519839 12.182342 4.282812 12 6 0 -0.105019 10.428598 5.106131 13 6 0 -0.056475 9.192654 4.168625 14 6 0 -1.346590 8.331828 4.367066 15 6 0 -1.353564 7.107246 3.441438 16 6 0 -1.470732 7.876740 5.798024 17 6 0 -2.190370 7.235997 8.031301 18 6 0 -0.870755 7.018996 7.765155 19 6 0 2.981817 4.724040 11.286737 20 6 0 0.123774 6.437855 8.684458 21 6 0 -0.112306 6.381029 10.061838 22 6 0 0.818454 5.818472 10.917098 23 6 0 2.013415 5.306792 10.403158 24 6 0 2.264281 5.366954 9.030229 25 6 0 1.324780 5.928689 8.182391 26 6 0 0.058013 9.654067 2.719148 27 6 0 1.168238 9.311354 1.951939 28 6 0 1.265844 9.754680 0.644578 29 6 0 0.293956 10.539137 0.050133 30 6 0 -0.818772 10.888944 0.804419 31 6 0 -0.913277 10.444072 2.109442 32 1 0 4.001439 11.812012 6.152030 33 1 0 0.892631 12.581555 3.498823 34 1 0 0.947403 8.008153 5.317032 35 1 0 -2.208159 8.960435 4.132024 36 1 0 -2.740296 7.011959 8.932397 37 1 0 -1.024608 6.795574 10.475505 38 1 0 0.629753 5.780242 11.983586 39 1 0 3.192149 4.971567 8.633579 40 1 0 1.514529 5.971099 7.117156 41 1 0 1.950673 8.702556 2.383669 42 1 0 0.410658 10.865255 -0.976105 43 1 0 -1.614024 11.500594 0.395485 44 1 0 -0.926963 11.085924 4.822162 45 1 0 -0.255351 10.104997 6.135542 46 1 0 -0.463376 6.500806 3.615250 47 1 0 -2.237252 6.493077 3.627229 48 1 0 -1.365187 7.414062 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899003 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654702 4.233167 4.794038 0.000000 5 N 5.467698 3.896758 5.601858 2.835726 0.000000 6 N 5.938946 5.197435 6.234828 3.090069 1.352097 7 N 7.652190 5.369784 5.653365 4.471218 2.188382 8 N 2.551974 5.244736 7.429533 2.781641 4.360020 9 N 9.344396 12.670950 13.203862 9.034383 10.132023 10 C 7.221339 5.873632 6.212336 4.052926 2.082754 11 C 6.630964 4.062574 5.230096 3.784497 1.345253 12 C 4.112770 3.000598 5.820746 2.422004 1.446810 13 C 4.043150 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847284 15 C 3.701164 3.808734 5.598839 2.951134 5.053197 16 C 1.736481 4.212327 7.169135 2.944775 4.265465 17 C 1.719293 6.319340 9.539099 5.000853 5.934712 18 C 2.540950 6.332384 8.803699 4.101894 5.336264 19 C 8.190424 11.559205 12.303968 8.004865 9.138135 20 C 3.986015 7.618061 9.511218 4.779017 6.035004 21 C 4.702219 8.696694 10.859641 6.095042 7.019469 22 C 6.074579 9.922152 11.662256 6.981113 7.923212 23 C 6.760697 10.195615 11.255399 6.787121 7.968884 24 C 6.291616 9.297284 9.960330 5.634782 7.114939 25 C 4.977286 7.979981 9.016977 4.499747 6.098931 26 C 5.267781 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648568 3.661853 28 C 7.587519 4.072764 1.343773 4.031677 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156251 30 C 6.911652 2.344343 3.604156 4.792338 4.722833 31 C 5.598169 1.358265 4.058460 3.679462 3.693622 32 H 7.999992 6.947752 6.874793 4.781465 3.124604 33 H 6.828925 3.470866 4.994507 4.266582 2.134851 34 H 4.147488 4.777411 5.742315 0.975443 3.190596 35 H 2.841475 2.273228 6.216144 3.353443 4.124630 36 H 2.455445 7.230860 10.617405 6.063934 6.862387 37 H 4.426253 8.698437 11.378531 6.592697 7.268711 38 H 6.772884 10.779901 12.707319 8.000754 8.768833 39 H 7.115433 9.742979 9.808252 5.821725 7.442301 40 H 4.917071 7.367642 8.012937 3.652418 5.605852 41 H 6.571879 4.508087 2.586707 2.253554 3.769448 42 H 8.859235 4.504276 2.586739 5.984658 6.123937 43 H 7.343936 2.553639 4.504883 5.758808 5.451806 44 H 4.190539 2.293798 6.123857 3.357491 2.075344 45 H 3.522645 3.816734 6.768172 2.733661 2.039460 46 H 4.200973 4.644606 5.473575 2.608429 5.165198 47 H 3.440658 4.394345 6.573728 3.932241 5.958819 48 H 4.593694 3.480172 4.883793 3.354586 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403490 0.000000 9 N 9.125984 11.192683 7.630128 0.000000 10 C 1.317273 1.358438 5.700432 9.874417 0.000000 11 C 2.201627 1.317294 5.650783 11.289865 2.085760 12 C 2.433805 3.601489 3.366863 10.030823 3.471661 13 C 3.305593 4.410692 2.974057 10.015578 4.294542 14 C 4.606057 5.896699 2.478267 10.049569 5.724231 15 C 5.736120 6.928347 3.180166 10.371236 6.777466 16 C 4.699858 6.424960 1.299644 8.886715 5.969726 17 C 6.021874 8.041771 2.302617 7.750652 7.334659 18 C 5.220227 7.349250 1.381460 6.858764 6.519143 19 C 8.196941 10.324594 6.490041 1.156965 9.031752 20 C 5.593665 7.829751 2.467054 5.385131 6.804533 21 C 6.493014 8.744685 3.729591 4.826003 7.658912 22 C 7.211475 9.455713 4.874446 3.504826 8.265163 23 C 7.140110 9.337797 5.087541 2.591577 8.097685 24 C 6.328246 8.482243 4.253377 3.507620 7.288381 25 C 5.503030 7.689236 2.874829 4.829184 6.600925 26 C 4.050941 4.386432 4.434767 11.359011 4.682188 27 C 4.430513 4.484105 5.200331 11.544800 4.808401 28 C 5.519356 5.071406 6.546350 12.862756 5.666709 29 C 6.209819 5.545566 7.213222 13.940829 6.346467 30 C 5.946012 5.462878 6.687083 13.797186 6.251078 31 C 4.933669 4.903653 5.360350 12.570263 5.468109 32 H 2.097515 2.150111 6.314995 9.560445 1.080776 33 H 3.230457 2.143936 6.154067 12.242222 3.145044 34 H 3.194342 4.962565 1.954998 8.166163 4.319744 35 H 5.088849 6.145441 3.317593 10.940943 6.150013 36 H 6.893248 8.935812 3.344481 7.700209 8.190655 37 H 6.858025 9.068169 4.065346 5.629711 8.050842 38 H 8.037485 10.262524 5.831547 3.484042 9.058771 39 H 6.591673 8.627090 4.893810 3.489341 7.428977 40 H 5.101898 7.179516 2.528515 5.643154 6.177162 41 H 4.216865 4.530019 4.953492 10.749814 4.598656 42 H 7.157489 6.272606 8.286139 14.944508 7.173642 43 H 6.738407 6.140209 7.440221 14.700176 7.020502 44 H 3.260413 3.963809 4.084825 10.963378 4.120345 45 H 2.509951 4.179084 2.754957 9.207379 3.738199 46 H 5.625039 6.938743 3.005953 9.654511 6.645525 47 H 6.629961 7.919558 3.470373 10.540784 7.734828 48 H 6.094975 6.952541 4.187818 11.337956 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801038 2.546401 1.563584 0.000000 15 C 5.892449 3.919368 2.561283 1.535070 0.000000 16 C 5.456884 2.975880 2.527190 1.506703 2.481803 17 C 7.230709 4.806039 4.827243 3.916558 4.667297 18 C 6.670967 4.391144 4.280522 3.673820 4.351485 19 C 10.335309 8.959376 8.936847 8.923737 9.274907 20 C 7.370388 5.364960 5.292840 4.938519 5.488157 21 C 8.349627 6.398586 6.529801 6.144876 6.774792 22 C 9.219791 7.474852 7.595558 7.342159 7.890760 23 C 9.218212 7.666756 7.632415 7.541543 7.940007 24 C 8.339166 6.828790 6.607351 6.601058 6.881280 25 C 7.372445 5.635325 5.354592 5.240992 5.571279 26 C 3.312726 2.514789 1.525449 2.537097 3.000092 27 C 3.714722 3.580272 2.535293 3.621695 3.665542 28 C 4.381187 4.715812 3.805695 4.765106 4.657536 29 C 4.703029 5.072920 4.347160 5.118547 5.098348 30 C 4.386478 4.384756 3.844005 4.417000 4.641241 31 C 3.696643 3.103814 2.557418 3.121890 3.619734 32 H 3.128812 4.457661 5.221264 6.625646 7.626152 33 H 1.080463 2.866002 3.582469 4.881407 5.917495 34 H 4.338334 2.647758 1.931231 2.503918 3.102247 35 H 4.929644 2.743644 2.164488 1.092105 2.154426 36 H 8.154769 5.767011 5.886582 4.952445 5.664162 37 H 8.593074 6.547876 6.816157 6.306883 7.048648 38 H 10.053908 8.333456 8.555062 8.272116 8.869204 39 H 8.586098 7.286522 6.950320 7.077757 7.223777 40 H 6.827377 5.151355 4.641154 4.617579 4.798717 41 H 3.987640 3.823204 2.730368 3.865649 3.818622 42 H 5.533643 6.119656 5.429923 6.168927 6.062162 43 H 5.039562 5.061270 4.689257 5.087834 5.352306 44 H 2.734935 1.090096 2.183880 2.822808 4.232998 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054637 4.216479 2.778100 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172935 1.092074 48 H 5.884427 4.246137 2.832752 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607519 5.701812 0.000000 20 C 3.597824 2.533556 1.473747 4.228171 0.000000 21 C 4.718324 3.028597 2.501399 3.717470 1.398620 22 C 5.973422 4.403433 3.772192 2.452458 2.418863 23 C 6.320694 5.198014 4.267216 1.434613 2.793560 24 C 5.540443 4.933062 3.762726 2.453573 2.418297 25 C 4.158725 3.753420 2.486610 3.719397 1.397762 26 C 3.869810 6.254699 5.767877 10.308121 6.777408 27 C 4.880026 7.248862 6.573119 10.557981 7.394235 28 C 6.129723 8.535389 7.921594 11.895690 8.771848 29 C 6.575768 8.987862 8.559762 12.934497 9.560389 30 C 5.868093 8.212985 7.964361 12.740859 9.099208 31 C 4.528529 6.855007 6.612113 11.494053 7.768917 32 H 6.749543 7.925280 7.022353 8.811593 7.094437 33 H 5.745179 7.656581 7.228636 11.258634 8.076323 34 H 2.469008 4.220083 3.205845 7.110669 3.805754 35 H 2.119846 4.263609 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204016 6.596974 2.931547 37 H 4.821491 2.743557 2.723891 4.582661 2.157450 38 H 6.860651 5.068814 4.645557 2.670836 3.401870 39 H 6.182464 5.870426 4.631772 2.672968 3.401105 40 H 3.779333 4.020187 2.684692 4.592765 2.146741 41 H 4.903652 7.155053 6.305175 9.805940 6.940200 42 H 7.639350 10.053369 9.635630 13.953590 10.630647 43 H 6.506940 8.764967 8.657321 13.625813 9.867033 44 H 3.398066 5.168821 5.020386 9.876378 6.133997 45 H 2.560507 3.945803 3.543693 8.122115 4.482035 46 H 2.769921 4.798387 4.201927 8.595228 5.103486 47 H 2.685969 4.466540 4.389344 9.435901 5.581492 48 H 3.436685 5.699898 5.408052 10.257132 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040950 9.082756 9.042477 7.942085 6.732768 27 C 8.717629 9.627911 9.390098 8.176907 7.091225 28 C 10.097802 11.009931 10.750463 9.516731 8.453420 29 C 10.848463 11.859626 11.726854 10.548735 9.404917 30 C 10.320862 11.430507 11.459384 10.376008 9.145131 31 C 8.966073 10.098013 10.185425 9.152666 7.891659 32 H 7.855257 8.292152 8.021359 7.269148 6.774980 33 H 9.084579 10.038706 10.091985 9.193930 8.147588 34 H 5.126763 6.014323 5.856826 4.743199 3.560459 35 H 6.797693 8.066570 8.396303 7.543755 6.170787 36 H 2.929171 4.245957 5.260086 5.268910 4.273269 37 H 1.084096 2.132278 3.383975 3.866079 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282490 9.078507 8.709038 7.443209 6.458425 42 H 11.925517 12.926122 12.765303 11.566934 10.444298 43 H 11.040991 12.202779 12.315641 11.279256 10.015917 44 H 7.088999 8.242620 8.555215 7.784504 6.554278 45 H 5.413335 6.510809 6.810478 6.097279 4.912021 46 H 6.457251 7.444841 7.323650 6.168284 4.937974 47 H 6.777325 7.933135 8.086325 7.122104 5.810000 48 H 7.837639 8.941640 8.944157 7.835800 6.553220 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656149 5.649874 6.484453 7.252503 7.258335 33 H 3.142398 3.628088 4.034504 4.052573 3.612982 34 H 3.201413 3.615377 4.998358 5.879889 5.637553 35 H 2.759145 4.034350 4.986161 5.041301 4.089315 36 H 7.308607 8.324101 9.605187 10.027078 9.208001 37 H 8.336913 9.153628 10.519011 11.155324 10.503711 38 H 10.057993 10.648600 12.032202 12.851738 12.376221 39 H 8.168789 8.220358 9.508573 10.633575 10.601820 40 H 5.918460 6.160900 7.501440 8.502917 8.335475 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902329 4.955995 4.024024 45 H 3.460244 4.489879 5.708542 6.125555 5.417831 46 H 3.319323 3.650747 4.733159 5.439829 5.223298 47 H 4.010575 4.727224 5.639676 5.964330 5.413316 48 H 2.673700 3.195875 3.932202 4.244266 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949111 4.921878 0.000000 35 H 2.822895 7.125379 4.809195 3.502664 0.000000 36 H 7.853032 8.730517 8.587333 5.259505 5.208004 37 H 9.127701 8.313737 9.264311 5.654115 6.806406 38 H 11.028643 9.041988 10.877416 7.036152 8.933891 39 H 9.453422 7.321524 9.463901 5.025856 8.083217 40 H 7.139952 6.421250 7.561562 2.776989 5.630768 41 H 3.363077 5.298576 4.172488 3.177005 4.518753 42 H 3.383904 8.037436 4.816946 6.932150 6.048101 43 H 2.131885 8.047870 4.133098 6.555888 4.557097 44 H 2.787654 5.156055 2.701677 3.637420 2.575939 45 H 4.093571 4.586331 3.795193 2.552123 3.022841 46 H 4.244905 7.387742 6.231197 2.675529 3.059591 47 H 4.434743 8.578284 6.847059 3.910616 2.518635 48 H 3.076736 7.890720 5.746371 3.774069 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317670 0.000000 38 H 4.710002 2.458072 0.000000 39 H 6.280637 4.949821 4.294459 0.000000 40 H 4.741521 4.290161 4.949889 2.472451 0.000000 41 H 8.230987 8.829875 10.121421 7.383964 5.482425 42 H 11.088499 12.237715 13.923325 11.611127 9.522194 43 H 9.710572 11.139633 13.116442 11.558273 9.249001 44 H 6.064602 7.097670 9.047631 8.299359 6.114681 45 H 4.854300 5.511743 7.327109 6.669149 4.602733 46 H 5.806694 6.889482 8.470135 6.394142 4.056604 47 H 5.354167 6.961386 8.863214 7.540353 5.150525 48 H 6.693266 8.112028 9.929969 8.103343 5.716697 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954648 4.498831 0.000000 45 H 4.572739 7.183112 6.061513 1.771510 0.000000 46 H 3.491723 6.394756 6.057125 4.763913 4.402879 47 H 4.895605 6.878812 5.992313 4.923309 4.823436 48 H 3.557423 5.140403 4.555960 4.423721 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4992775536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000036 -0.000011 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000126 -0.000000493 -0.000000522 2 9 0.000000129 0.000000018 0.000000103 3 9 0.000000507 0.000000911 0.000000487 4 8 -0.000000176 0.000000249 0.000000144 5 7 0.000000112 -0.000000271 0.000000442 6 7 -0.000000798 0.000000239 0.000000322 7 7 -0.000000393 0.000000529 0.000000812 8 7 0.000000200 -0.000000246 -0.000000027 9 7 -0.000000377 -0.000000409 0.000000025 10 6 -0.000000394 0.000000160 0.000000658 11 6 0.000000025 0.000000537 0.000000661 12 6 -0.000000286 0.000000091 0.000000387 13 6 0.000000547 0.000000075 -0.000000227 14 6 -0.000000021 -0.000000295 -0.000000287 15 6 0.000000771 0.000000085 -0.000000424 16 6 -0.000000024 -0.000000173 -0.000000306 17 6 -0.000000322 -0.000000743 -0.000000292 18 6 -0.000000180 -0.000000164 -0.000000763 19 6 -0.000000382 -0.000000319 -0.000000168 20 6 -0.000000163 -0.000000479 -0.000000056 21 6 -0.000000353 -0.000000449 -0.000000311 22 6 -0.000000196 -0.000000674 -0.000000216 23 6 -0.000000481 -0.000000300 -0.000000163 24 6 0.000000032 -0.000000298 0.000000070 25 6 -0.000000303 -0.000000236 -0.000000187 26 6 0.000000079 0.000000359 0.000000136 27 6 0.000000260 0.000000620 0.000000156 28 6 0.000000701 0.000000573 0.000000032 29 6 0.000000447 0.000000636 0.000000430 30 6 0.000000363 0.000000405 0.000000006 31 6 0.000000336 0.000000081 0.000000113 32 1 -0.000000482 0.000000323 0.000000861 33 1 -0.000000267 0.000000174 0.000000493 34 1 0.000000015 0.000000049 0.000000122 35 1 0.000000178 -0.000000138 -0.000000379 36 1 -0.000000283 -0.000000802 -0.000000524 37 1 -0.000000513 -0.000000640 -0.000000479 38 1 -0.000000520 -0.000000697 -0.000000353 39 1 -0.000000128 -0.000000061 0.000000003 40 1 -0.000000023 -0.000000038 -0.000000219 41 1 0.000000399 0.000000499 0.000000189 42 1 0.000000604 0.000000740 0.000000244 43 1 0.000000395 0.000000348 0.000000042 44 1 -0.000000195 -0.000000002 0.000000077 45 1 -0.000000185 -0.000000117 0.000000077 46 1 0.000000347 0.000000143 -0.000000358 47 1 0.000000362 -0.000000075 -0.000000543 48 1 0.000000514 0.000000273 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000099 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.14D-11 DEPred=-1.82D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.53301753D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26708 0.73292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -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 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.908168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973652 7.928267 6.666311 2 9 0 -2.012118 10.806884 2.820640 3 9 0 2.347910 9.408332 -0.072987 4 8 0 1.087452 8.426213 4.446914 5 7 0 1.127623 11.186066 5.097253 6 7 0 2.117657 10.906736 5.974734 7 7 0 2.737464 12.579344 4.591085 8 7 0 -0.487018 7.382624 6.488847 9 7 0 3.761081 4.252814 12.000362 10 6 0 3.055637 11.765406 5.631096 11 6 0 1.519831 12.182347 4.282818 12 6 0 -0.105024 10.428596 5.106130 13 6 0 -0.056474 9.192653 4.168624 14 6 0 -1.346585 8.331822 4.367062 15 6 0 -1.353552 7.107240 3.441433 16 6 0 -1.470728 7.876734 5.798019 17 6 0 -2.190366 7.235993 8.031298 18 6 0 -0.870751 7.018994 7.765152 19 6 0 2.981813 4.724035 11.286738 20 6 0 0.123776 6.437853 8.684456 21 6 0 -0.112281 6.381079 10.061841 22 6 0 0.818477 5.818520 10.917103 23 6 0 2.013413 5.306788 10.403157 24 6 0 2.264258 5.366899 9.030223 25 6 0 1.324758 5.928635 8.182383 26 6 0 0.058014 9.654068 2.719147 27 6 0 1.168241 9.311362 1.951938 28 6 0 1.265846 9.754690 0.644578 29 6 0 0.293955 10.539144 0.050134 30 6 0 -0.818774 10.888945 0.804420 31 6 0 -0.913279 10.444070 2.109442 32 1 0 4.001421 11.812029 6.152052 33 1 0 0.892625 12.581556 3.498826 34 1 0 0.947406 8.008154 5.317031 35 1 0 -2.208157 8.960425 4.132017 36 1 0 -2.740291 7.011953 8.932394 37 1 0 -1.024563 6.795667 10.475510 38 1 0 0.629794 5.780331 11.983596 39 1 0 3.192106 4.971471 8.633569 40 1 0 1.514489 5.971007 7.117143 41 1 0 1.950678 8.702565 2.383667 42 1 0 0.410657 10.865264 -0.976104 43 1 0 -1.614028 11.500592 0.395486 44 1 0 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6.319334 9.539101 5.000852 5.934707 18 C 2.540949 6.332379 8.803700 4.101893 5.336261 19 C 8.190422 11.559204 12.303976 8.004868 9.138139 20 C 3.986014 7.618058 9.511221 4.779017 6.035003 21 C 4.702219 8.696674 10.859629 6.095026 7.019430 22 C 6.074579 9.922135 11.662247 6.981100 7.923180 23 C 6.760694 10.195613 11.255406 6.787124 7.968887 24 C 6.291612 9.297298 9.960352 5.634802 7.114977 25 C 4.977282 7.979996 9.016999 4.499771 6.098973 26 C 5.267779 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156251 30 C 6.911648 2.344343 3.604156 4.792339 4.722834 31 C 5.598165 1.358265 4.058460 3.679462 3.693623 32 H 7.999982 6.947754 6.874807 4.781470 3.124604 33 H 6.828921 3.470869 4.994502 4.266580 2.134850 34 H 4.147486 4.777409 5.742317 0.975443 3.190596 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230856 10.617406 6.063932 6.862382 37 H 4.426254 8.698400 11.378505 6.592666 7.268642 38 H 6.772885 10.779875 12.707302 8.000732 8.768781 39 H 7.115429 9.743004 9.808289 5.821760 7.442366 40 H 4.917064 7.367672 8.012975 3.652468 5.605931 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343932 2.553640 4.504883 5.758808 5.451806 44 H 4.190534 2.293795 6.123856 3.357491 2.075345 45 H 3.522639 3.816731 6.768173 2.733661 2.039459 46 H 4.200975 4.644608 5.473579 2.608430 5.165199 47 H 3.440666 4.394342 6.573726 3.932242 5.958819 48 H 4.593698 3.480173 4.883789 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412256 6.403490 0.000000 9 N 9.125991 11.192689 7.630128 0.000000 10 C 1.317273 1.358438 5.700431 9.874423 0.000000 11 C 2.201627 1.317294 5.650783 11.289871 2.085760 12 C 2.433804 3.601489 3.366864 10.030827 3.471661 13 C 3.305595 4.410695 2.974057 10.015581 4.294544 14 C 4.606058 5.896701 2.478267 10.049569 5.724233 15 C 5.736120 6.928350 3.180166 10.371234 6.777469 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021865 8.041764 2.302618 7.750649 7.334650 18 C 5.220222 7.349245 1.381460 6.858763 6.519137 19 C 8.196946 10.324599 6.490041 1.156965 9.031757 20 C 5.593662 7.829748 2.467054 5.385129 6.804530 21 C 6.492968 8.744639 3.729585 4.826003 7.658863 22 C 7.211437 9.455673 4.874442 3.504826 8.265120 23 C 7.140112 9.337799 5.087540 2.591577 8.097687 24 C 6.328293 8.482289 4.253381 3.507619 7.288431 25 C 5.503079 7.689284 2.874835 4.829183 6.600977 26 C 4.050944 4.386438 4.434767 11.359014 4.682193 27 C 4.430519 4.484112 5.200333 11.544806 4.808409 28 C 5.519362 5.071414 6.546351 12.862763 5.666718 29 C 6.209823 5.545574 7.213222 13.940835 6.346475 30 C 5.946015 5.462885 6.687082 13.797190 6.251084 31 C 4.933671 4.903658 5.360349 12.570266 5.468113 32 H 2.097514 2.150111 6.314994 9.560451 1.080776 33 H 3.230457 2.143937 6.154067 12.242227 3.145044 34 H 3.194344 4.962568 1.954997 8.166166 4.319747 35 H 5.088850 6.145444 3.317593 10.940944 6.150015 36 H 6.893239 8.935804 3.344482 7.700203 8.190645 37 H 6.857944 9.068087 4.065335 5.629713 8.050756 38 H 8.037424 10.262459 5.831541 3.484041 9.058702 39 H 6.591753 8.627173 4.893816 3.489341 7.429066 40 H 5.101992 7.179607 2.528526 5.643155 6.177259 41 H 4.216872 4.530026 4.953495 10.749822 4.598665 42 H 7.157494 6.272614 8.286139 14.944514 7.173651 43 H 6.738409 6.140215 7.440220 14.700179 7.020507 44 H 3.260411 3.963809 4.084827 10.963382 4.120344 45 H 2.509948 4.179082 2.754958 9.207383 3.738196 46 H 5.625042 6.938748 3.005951 9.654508 6.645530 47 H 6.629963 7.919561 3.470375 10.540784 7.734830 48 H 6.094973 6.952542 4.187817 11.337953 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230704 4.806035 4.827242 3.916559 4.667300 18 C 6.670963 4.391141 4.280521 3.673820 4.351486 19 C 10.335313 8.959380 8.936850 8.923736 9.274905 20 C 7.370386 5.364960 5.292840 4.938519 5.488157 21 C 8.349587 6.398556 6.529784 6.144869 6.774797 22 C 9.219758 7.474829 7.595544 7.342154 7.890764 23 C 9.218215 7.666759 7.632417 7.541543 7.940006 24 C 8.339206 6.828820 6.607370 6.601063 6.881272 25 C 7.372487 5.635358 5.354613 5.240998 5.571271 26 C 3.312729 2.514789 1.525449 2.537096 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765106 4.657536 29 C 4.703032 5.072919 4.347160 5.118546 5.098348 30 C 4.386481 4.384754 3.844005 4.416999 4.641241 31 C 3.696646 3.103812 2.557418 3.121889 3.619734 32 H 3.128811 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338336 2.647759 1.931231 2.503917 3.102245 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154764 5.767007 5.886581 4.952446 5.664166 37 H 8.593002 6.547821 6.816124 6.306870 7.048656 38 H 10.053853 8.333418 8.555039 8.272108 8.869211 39 H 8.586168 7.286571 6.950352 7.077765 7.223766 40 H 6.827457 5.151417 4.641195 4.617590 4.798701 41 H 3.987642 3.823205 2.730369 3.865650 3.818621 42 H 5.533646 6.119655 5.429922 6.168926 6.062162 43 H 5.039565 5.061269 4.689257 5.087833 5.352307 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933056 3.762726 2.453573 2.418297 25 C 4.158729 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767875 10.308125 6.777409 27 C 4.880026 7.248863 6.573119 10.557987 7.394237 28 C 6.129724 8.535389 7.921594 11.895696 8.771850 29 C 6.575768 8.987860 8.559761 12.934502 9.560390 30 C 5.868091 8.212983 7.964359 12.740862 9.099208 31 C 4.528528 6.855004 6.612110 11.494054 7.768916 32 H 6.749541 7.925270 7.022346 8.811598 7.094432 33 H 5.745179 7.656578 7.228633 11.258638 8.076322 34 H 2.469007 4.220082 3.205843 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931544 37 H 4.821482 2.743566 2.723889 4.582663 2.157449 38 H 6.860646 5.068818 4.645556 2.670836 3.401870 39 H 6.182469 5.870418 4.631772 2.672967 3.401105 40 H 3.779339 4.020177 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805947 6.940203 42 H 7.639349 10.053368 9.635629 13.953595 10.630648 43 H 6.506939 8.764964 8.657319 13.625816 9.867032 44 H 3.398066 5.168817 5.020384 9.876382 6.133997 45 H 2.560506 3.945798 3.543690 8.122119 4.482034 46 H 2.769921 4.798389 4.201927 8.595225 5.103485 47 H 2.685972 4.466548 4.389348 9.435901 5.581496 48 H 3.436685 5.699901 5.408053 10.257129 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040934 9.082743 9.042480 7.942104 6.732788 27 C 8.717616 9.627900 9.390103 8.176928 7.091247 28 C 10.097788 11.009920 10.750467 9.516752 8.453441 29 C 10.848448 11.859614 11.726857 10.548754 9.404936 30 C 10.320845 11.430493 11.459386 10.376026 9.145149 31 C 8.966055 10.097999 10.185426 9.152683 7.891677 32 H 7.855203 8.292105 8.021361 7.269203 6.775034 33 H 9.084543 10.038675 10.091987 9.193966 8.147626 34 H 5.126747 6.014311 5.856828 4.743218 3.560482 35 H 6.797686 8.066565 8.396303 7.543762 6.170794 36 H 2.929180 4.245961 5.260080 5.268898 4.273257 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389395 2.141722 1.082834 41 H 8.282478 9.078498 8.709044 7.443232 6.458449 42 H 11.925502 12.926110 12.765307 11.566954 10.444317 43 H 11.040973 12.202765 12.315642 11.279272 10.015934 44 H 7.088971 8.242598 8.555217 7.784532 6.554309 45 H 5.413303 6.510784 6.810480 6.097310 4.912056 46 H 6.457256 7.444845 7.323647 6.168274 4.937963 47 H 6.777342 7.933148 8.086325 7.122092 5.809986 48 H 7.837641 8.941642 8.944154 7.835793 6.553213 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484465 7.252513 7.258343 33 H 3.142397 3.628085 4.034501 4.052571 3.612983 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041299 4.089313 36 H 7.308606 8.324102 9.605188 10.027077 9.207999 37 H 8.336881 9.153599 10.518983 11.155293 10.503678 38 H 10.057971 10.648580 12.032182 12.851716 12.376197 39 H 8.168821 8.220393 9.508608 10.633608 10.601850 40 H 5.918498 6.160941 7.501478 8.502952 8.335508 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650751 4.733163 5.439833 5.223301 47 H 4.010573 4.727223 5.639674 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949114 4.921878 0.000000 35 H 2.822892 7.125380 4.809197 3.502664 0.000000 36 H 7.853029 8.730505 8.587329 5.259504 5.208006 37 H 9.127667 8.313644 9.264245 5.654086 6.806391 38 H 11.028619 9.041911 10.877365 7.036133 8.933882 39 H 9.453452 7.321622 9.463963 5.025888 8.083227 40 H 7.139987 6.421353 7.561633 2.777040 5.630780 41 H 3.363077 5.298588 4.172485 3.177008 4.518752 42 H 3.383904 8.037447 4.816943 6.932151 6.048099 43 H 2.131886 8.047877 4.133100 6.555889 4.557094 44 H 2.787651 5.156053 2.701678 3.637421 2.575941 45 H 4.093569 4.586328 3.795193 2.552124 3.022842 46 H 4.244908 7.387748 6.231199 2.675528 3.059591 47 H 4.434741 8.578287 6.847059 3.910616 2.518633 48 H 3.076735 7.890721 5.746368 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317695 0.000000 38 H 4.710011 2.458074 0.000000 39 H 6.280622 4.949822 4.294459 0.000000 40 H 4.741504 4.290160 4.949889 2.472452 0.000000 41 H 8.230989 8.829849 10.121404 7.384001 5.482469 42 H 11.088499 12.237684 13.923303 11.611161 9.522229 43 H 9.710569 11.139599 13.116418 11.558303 9.249033 44 H 6.064599 7.097616 9.047594 8.299405 6.114737 45 H 4.854296 5.511683 7.327069 6.669198 4.602797 46 H 5.806696 6.889491 8.470143 6.394127 4.056581 47 H 5.354175 6.961411 8.863234 7.540332 5.150494 48 H 6.693270 8.112032 9.929973 8.103334 5.716685 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491726 6.394760 6.057128 4.763915 4.402880 47 H 4.895605 6.878809 5.992310 4.923310 4.823437 48 H 3.557417 5.140401 4.555960 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990924837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000030 0.000007 -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 3.89D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000027 -0.000000531 -0.000000468 2 9 0.000000075 0.000000048 -0.000000002 3 9 0.000000600 0.000000868 0.000000401 4 8 0.000000026 0.000000210 0.000000147 5 7 -0.000000107 0.000000053 0.000000402 6 7 -0.000000470 0.000000186 0.000000406 7 7 -0.000000367 0.000000428 0.000000738 8 7 0.000000043 -0.000000163 -0.000000396 9 7 -0.000000350 -0.000000408 0.000000020 10 6 -0.000000362 0.000000188 0.000000799 11 6 -0.000000251 0.000000299 0.000000619 12 6 -0.000000176 0.000000048 0.000000224 13 6 0.000000225 0.000000046 -0.000000021 14 6 0.000000121 -0.000000087 -0.000000241 15 6 0.000000514 0.000000067 -0.000000375 16 6 0.000000101 -0.000000251 -0.000000254 17 6 -0.000000455 -0.000000552 -0.000000377 18 6 -0.000000144 -0.000000331 -0.000000527 19 6 -0.000000716 -0.000000148 -0.000000424 20 6 -0.000000159 -0.000000448 -0.000000079 21 6 -0.000000396 -0.000000559 -0.000000188 22 6 -0.000000216 -0.000000685 -0.000000343 23 6 -0.000000159 -0.000000474 0.000000043 24 6 -0.000000055 -0.000000245 0.000000224 25 6 -0.000000068 -0.000000208 -0.000000279 26 6 0.000000188 0.000000306 0.000000124 27 6 0.000000352 0.000000521 0.000000187 28 6 0.000000548 0.000000641 0.000000190 29 6 0.000000484 0.000000615 0.000000281 30 6 0.000000361 0.000000404 0.000000092 31 6 0.000000320 0.000000192 0.000000024 32 1 -0.000000440 0.000000326 0.000000862 33 1 -0.000000191 0.000000253 0.000000536 34 1 0.000000073 0.000000100 -0.000000003 35 1 0.000000144 -0.000000143 -0.000000312 36 1 -0.000000274 -0.000000748 -0.000000576 37 1 -0.000000491 -0.000000748 -0.000000435 38 1 -0.000000592 -0.000000739 -0.000000338 39 1 -0.000000063 0.000000007 -0.000000036 40 1 0.000000046 -0.000000004 -0.000000170 41 1 0.000000387 0.000000521 0.000000227 42 1 0.000000600 0.000000738 0.000000276 43 1 0.000000360 0.000000360 0.000000073 44 1 -0.000000191 -0.000000054 0.000000118 45 1 -0.000000245 -0.000000129 0.000000089 46 1 0.000000438 0.000000127 -0.000000345 47 1 0.000000436 -0.000000083 -0.000000570 48 1 0.000000526 0.000000187 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000370 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 0.000000060 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= -6.37D-12 DEPred=-5.91D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.34538872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70118 0.29882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.367970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973654 7.928265 6.666311 2 9 0 -2.012116 10.806887 2.820640 3 9 0 2.347907 9.408327 -0.072988 4 8 0 1.087450 8.426212 4.446914 5 7 0 1.127626 11.186064 5.097252 6 7 0 2.117661 10.906731 5.974732 7 7 0 2.737469 12.579338 4.591081 8 7 0 -0.487019 7.382626 6.488848 9 7 0 3.761083 4.252821 12.000363 10 6 0 3.055643 11.765399 5.631092 11 6 0 1.519835 12.182345 4.282817 12 6 0 -0.105022 10.428596 5.106131 13 6 0 -0.056474 9.192653 4.168624 14 6 0 -1.346587 8.331824 4.367063 15 6 0 -1.353558 7.107243 3.441434 16 6 0 -1.470730 7.876735 5.798020 17 6 0 -2.190369 7.235991 8.031297 18 6 0 -0.870753 7.018993 7.765152 19 6 0 2.981815 4.724040 11.286738 20 6 0 0.123776 6.437854 8.684456 21 6 0 -0.112289 6.381063 10.061840 22 6 0 0.818469 5.818505 10.917102 23 6 0 2.013414 5.306792 10.403158 24 6 0 2.264266 5.366918 9.030226 25 6 0 1.324766 5.928653 8.182386 26 6 0 0.058014 9.654068 2.719147 27 6 0 1.168240 9.311359 1.951938 28 6 0 1.265845 9.754687 0.644578 29 6 0 0.293955 10.539142 0.050134 30 6 0 -0.818774 10.888946 0.804420 31 6 0 -0.913278 10.444071 2.109443 32 1 0 4.001428 11.812021 6.152046 33 1 0 0.892629 12.581555 3.498826 34 1 0 0.947405 8.008153 5.317031 35 1 0 -2.208158 8.960429 4.132020 36 1 0 -2.740294 7.011950 8.932393 37 1 0 -1.024578 6.795637 10.475507 38 1 0 0.629781 5.780303 11.983593 39 1 0 3.192121 4.971504 8.633573 40 1 0 1.514502 5.971037 7.117147 41 1 0 1.950675 8.702561 2.383667 42 1 0 0.410657 10.865262 -0.976104 43 1 0 -1.614026 11.500594 0.395486 44 1 0 -0.926967 11.085922 4.822162 45 1 0 -0.255354 10.104994 6.135542 46 1 0 -0.463369 6.500803 3.615247 47 1 0 -2.237246 6.493073 3.627220 48 1 0 -1.365178 7.414062 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899000 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467696 3.896758 5.601859 2.835726 0.000000 6 N 5.938942 5.197434 6.234833 3.090071 1.352097 7 N 7.652189 5.369787 5.653373 4.471220 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360019 9 N 9.344394 12.670948 13.203868 9.034384 10.132024 10 C 7.221336 5.873633 6.212344 4.052929 2.082753 11 C 6.630964 4.062576 5.230097 3.784497 1.345253 12 C 4.112769 3.000596 5.820746 2.422003 1.446810 13 C 4.043149 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847284 15 C 3.701166 3.808734 5.598838 2.951133 5.053196 16 C 1.736481 4.212325 7.169135 2.944774 4.265465 17 C 1.719293 6.319337 9.539100 5.000853 5.934711 18 C 2.540949 6.332381 8.803700 4.101893 5.336262 19 C 8.190422 11.559203 12.303973 8.004866 9.138135 20 C 3.986014 7.618059 9.511220 4.779017 6.035002 21 C 4.702219 8.696680 10.859633 6.095031 7.019442 22 C 6.074579 9.922140 11.662250 6.981104 7.923189 23 C 6.760695 10.195613 11.255404 6.787123 7.968884 24 C 6.291614 9.297293 9.960345 5.634795 7.114963 25 C 4.977283 7.979991 9.016992 4.499763 6.098958 26 C 5.267780 2.371651 3.619395 2.356385 3.024312 27 C 6.426006 3.620209 2.345494 2.648569 3.661853 28 C 7.587519 4.072764 1.343772 4.031678 4.679130 29 C 7.827372 3.614604 2.347897 4.942245 5.156251 30 C 6.911650 2.344343 3.604156 4.792339 4.722833 31 C 5.598167 1.358265 4.058460 3.679462 3.693622 32 H 7.999987 6.947753 6.874804 4.781469 3.124604 33 H 6.828925 3.470868 4.994504 4.266581 2.134850 34 H 4.147486 4.777410 5.742316 0.975443 3.190596 35 H 2.841475 2.273226 6.216143 3.353443 4.124631 36 H 2.455447 7.230858 10.617406 6.063933 6.862386 37 H 4.426254 8.698411 11.378513 6.592676 7.268663 38 H 6.772885 10.779882 12.707307 8.000739 8.768796 39 H 7.115430 9.742996 9.808277 5.821749 7.442342 40 H 4.917067 7.367663 8.012963 3.652451 5.605904 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859234 4.504276 2.586739 5.984659 6.123937 43 H 7.343934 2.553640 4.504883 5.758808 5.451806 44 H 4.190538 2.293796 6.123856 3.357491 2.075345 45 H 3.522644 3.816731 6.768172 2.733660 2.039459 46 H 4.200973 4.644607 5.473577 2.608430 5.165199 47 H 3.440661 4.394342 6.573726 3.932242 5.958819 48 H 4.593696 3.480172 4.883789 3.354583 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403489 0.000000 9 N 9.125985 11.192683 7.630128 0.000000 10 C 1.317273 1.358438 5.700430 9.874417 0.000000 11 C 2.201627 1.317294 5.650782 11.289866 2.085760 12 C 2.433804 3.601489 3.366863 10.030823 3.471661 13 C 3.305594 4.410695 2.974056 10.015579 4.294544 14 C 4.606057 5.896701 2.478267 10.049569 5.724233 15 C 5.736120 6.928349 3.180167 10.371237 6.777468 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021870 8.041768 2.302618 7.750649 7.334655 18 C 5.220223 7.349247 1.381460 6.858763 6.519138 19 C 8.196941 10.324594 6.490041 1.156965 9.031751 20 C 5.593662 7.829748 2.467054 5.385129 6.804529 21 C 6.492981 8.744652 3.729587 4.826003 7.658877 22 C 7.211447 9.455684 4.874443 3.504826 8.265131 23 C 7.140109 9.337796 5.087541 2.591576 8.097683 24 C 6.328275 8.482271 4.253380 3.507619 7.288412 25 C 5.503061 7.689266 2.874834 4.829183 6.600957 26 C 4.050943 4.386437 4.434767 11.359012 4.682192 27 C 4.430517 4.484111 5.200332 11.544804 4.808407 28 C 5.519360 5.071413 6.546351 12.862761 5.666716 29 C 6.209822 5.545572 7.213222 13.940832 6.346473 30 C 5.946014 5.462883 6.687082 13.797188 6.251082 31 C 4.933670 4.903657 5.360349 12.570264 5.468112 32 H 2.097515 2.150111 6.314993 9.560444 1.080776 33 H 3.230457 2.143937 6.154066 12.242222 3.145044 34 H 3.194343 4.962567 1.954997 8.166164 4.319746 35 H 5.088850 6.145443 3.317593 10.940943 6.150014 36 H 6.893244 8.935810 3.344482 7.700204 8.190650 37 H 6.857970 9.068113 4.065338 5.629712 8.050783 38 H 8.037441 10.262478 5.831543 3.484041 9.058722 39 H 6.591724 8.627142 4.893815 3.489341 7.429033 40 H 5.101959 7.179575 2.528523 5.643154 6.177225 41 H 4.216871 4.530025 4.953493 10.749819 4.598663 42 H 7.157492 6.272612 8.286139 14.944512 7.173649 43 H 6.738408 6.140214 7.440220 14.700177 7.020506 44 H 3.260412 3.963809 4.084826 10.963378 4.120344 45 H 2.509949 4.179082 2.754956 9.207379 3.738197 46 H 5.625041 6.938747 3.005953 9.654512 6.645529 47 H 6.629962 7.919561 3.470377 10.540788 7.734830 48 H 6.094973 6.952541 4.187818 11.337956 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975880 2.527190 1.506703 2.481803 17 C 7.230708 4.806038 4.827243 3.916559 4.667299 18 C 6.670964 4.391142 4.280521 3.673820 4.351486 19 C 10.335308 8.959377 8.936848 8.923736 9.274907 20 C 7.370386 5.364959 5.292840 4.938519 5.488158 21 C 8.349599 6.398565 6.529789 6.144871 6.774796 22 C 9.219767 7.474835 7.595548 7.342156 7.890764 23 C 9.218211 7.666756 7.632416 7.541543 7.940008 24 C 8.339191 6.828809 6.607364 6.601062 6.881277 25 C 7.372472 5.635346 5.354606 5.240997 5.571276 26 C 3.312728 2.514789 1.525449 2.537096 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765106 4.657535 29 C 4.703031 5.072919 4.347160 5.118546 5.098348 30 C 4.386481 4.384755 3.844005 4.416999 4.641240 31 C 3.696646 3.103813 2.557418 3.121890 3.619734 32 H 3.128812 4.457660 5.221266 6.625647 7.626154 33 H 1.080463 2.866002 3.582469 4.881408 5.917495 34 H 4.338335 2.647759 1.931231 2.503917 3.102246 35 H 4.929646 2.743645 2.164488 1.092105 2.154425 36 H 8.154768 5.767011 5.886582 4.952446 5.664164 37 H 8.593025 6.547838 6.816135 6.306874 7.048654 38 H 10.053869 8.333430 8.555046 8.272111 8.869210 39 H 8.586142 7.286553 6.950341 7.077763 7.223772 40 H 6.827430 5.151396 4.641182 4.617587 4.798708 41 H 3.987642 3.823205 2.730369 3.865650 3.818621 42 H 5.533645 6.119655 5.429922 6.168926 6.062161 43 H 5.039565 5.061269 4.689257 5.087834 5.352306 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054640 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718321 3.028600 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434612 2.793559 24 C 5.540445 4.933058 3.762726 2.453572 2.418297 25 C 4.158728 3.753416 2.486610 3.719396 1.397762 26 C 3.869809 6.254699 5.767876 10.308123 6.777409 27 C 4.880026 7.248863 6.573119 10.557985 7.394237 28 C 6.129724 8.535389 7.921594 11.895694 8.771850 29 C 6.575768 8.987861 8.559761 12.934500 9.560390 30 C 5.868092 8.212984 7.964359 12.740860 9.099208 31 C 4.528528 6.855006 6.612111 11.494053 7.768916 32 H 6.749542 7.925275 7.022348 8.811591 7.094432 33 H 5.745180 7.656581 7.228634 11.258633 8.076321 34 H 2.469007 4.220083 3.205843 7.110670 3.805753 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204016 6.596969 2.931545 37 H 4.821484 2.743564 2.723890 4.582662 2.157450 38 H 6.860647 5.068817 4.645556 2.670835 3.401870 39 H 6.182468 5.870420 4.631772 2.672967 3.401105 40 H 3.779337 4.020180 2.684691 4.592765 2.146741 41 H 4.903652 7.155054 6.305176 9.805945 6.940202 42 H 7.639350 10.053369 9.635629 13.953593 10.630647 43 H 6.506939 8.764966 8.657319 13.625814 9.867032 44 H 3.398067 5.168820 5.020384 9.876379 6.133997 45 H 2.560507 3.945802 3.543691 8.122115 4.482033 46 H 2.769921 4.798388 4.201928 8.595228 5.103487 47 H 2.685971 4.466545 4.389348 9.435904 5.581497 48 H 3.436685 5.699900 5.408053 10.257132 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040939 9.082747 9.042479 7.942097 6.732782 27 C 8.717620 9.627904 9.390101 8.176922 7.091240 28 C 10.097793 11.009924 10.750466 9.516746 8.453434 29 C 10.848453 11.859617 11.726856 10.548748 9.404930 30 C 10.320850 11.430497 11.459385 10.376020 9.145143 31 C 8.966060 10.098003 10.185425 9.152678 7.891671 32 H 7.855219 8.292117 8.021356 7.269181 6.775014 33 H 9.084554 10.038683 10.091984 9.193953 8.147612 34 H 5.126752 6.014314 5.856827 4.743212 3.560475 35 H 6.797688 8.066566 8.396303 7.543760 6.170792 36 H 2.929177 4.245960 5.260081 5.268902 4.273260 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282483 9.078501 8.709043 7.443225 6.458442 42 H 11.925507 12.926113 12.765306 11.566948 10.444311 43 H 11.040979 12.202769 12.315641 11.279267 10.015929 44 H 7.088979 8.242604 8.555215 7.784521 6.554298 45 H 5.413312 6.510791 6.810478 6.097298 4.912044 46 H 6.457256 7.444845 7.323650 6.168280 4.937969 47 H 6.777338 7.933146 8.086328 7.122100 5.809994 48 H 7.837641 8.941643 8.944157 7.835798 6.553217 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649883 6.484462 7.252511 7.258341 33 H 3.142398 3.628086 4.034503 4.052572 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041300 4.089314 36 H 7.308607 8.324102 9.605188 10.027078 9.208001 37 H 8.336891 9.153608 10.518992 11.155303 10.503688 38 H 10.057978 10.648586 12.032189 12.851723 12.376204 39 H 8.168810 8.220382 9.508597 10.633597 10.601841 40 H 5.918486 6.160928 7.501466 8.502941 8.335498 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489880 5.708542 6.125555 5.417830 46 H 3.319324 3.650749 4.733161 5.439831 5.223300 47 H 4.010573 4.727223 5.639674 5.964327 5.413313 48 H 2.673697 3.195871 3.932199 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949113 4.921878 0.000000 35 H 2.822893 7.125380 4.809197 3.502664 0.000000 36 H 7.853031 8.730511 8.587333 5.259504 5.208005 37 H 9.127678 8.313673 9.264266 5.654095 6.806395 38 H 11.028626 9.041933 10.877380 7.036139 8.933884 39 H 9.453442 7.321585 9.463941 5.025877 8.083224 40 H 7.139976 6.421316 7.561609 2.777023 5.630777 41 H 3.363077 5.298586 4.172486 3.177008 4.518753 42 H 3.383904 8.037444 4.816945 6.932151 6.048100 43 H 2.131886 8.047875 4.133100 6.555889 4.557095 44 H 2.787652 5.156053 2.701678 3.637420 2.575940 45 H 4.093569 4.586328 3.795193 2.552123 3.022842 46 H 4.244906 7.387747 6.231199 2.675529 3.059591 47 H 4.434741 8.578286 6.847059 3.910617 2.518633 48 H 3.076734 7.890721 5.746369 3.774067 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317687 0.000000 38 H 4.710008 2.458074 0.000000 39 H 6.280626 4.949822 4.294459 0.000000 40 H 4.741509 4.290160 4.949889 2.472452 0.000000 41 H 8.230989 8.829857 10.121410 7.383989 5.482454 42 H 11.088499 12.237694 13.923310 11.611150 9.522218 43 H 9.710571 11.139610 13.116425 11.558293 9.249023 44 H 6.064603 7.097633 9.047604 8.299388 6.114718 45 H 4.854300 5.511701 7.327081 6.669180 4.602775 46 H 5.806694 6.889489 8.470142 6.394135 4.056591 47 H 5.354171 6.961404 8.863230 7.540343 5.150507 48 H 6.693269 8.112031 9.929973 8.103339 5.716691 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491724 6.394758 6.057127 4.763915 4.402880 47 H 4.895604 6.878809 5.992310 4.923310 4.823437 48 H 3.557418 5.140400 4.555959 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991618553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000033 -0.000000489 -0.000000593 2 9 0.000000137 0.000000018 -0.000000012 3 9 0.000000590 0.000000878 0.000000409 4 8 0.000000013 0.000000220 0.000000103 5 7 -0.000000092 -0.000000080 0.000000426 6 7 -0.000000490 0.000000190 0.000000423 7 7 -0.000000368 0.000000398 0.000000796 8 7 0.000000039 -0.000000312 0.000000045 9 7 -0.000000399 -0.000000382 -0.000000025 10 6 -0.000000395 0.000000233 0.000000730 11 6 -0.000000158 0.000000414 0.000000606 12 6 -0.000000192 0.000000036 0.000000253 13 6 0.000000278 0.000000138 -0.000000082 14 6 0.000000103 -0.000000166 -0.000000257 15 6 0.000000546 0.000000046 -0.000000411 16 6 -0.000000084 -0.000000138 -0.000000380 17 6 -0.000000043 -0.000000637 -0.000000438 18 6 -0.000000101 -0.000000364 -0.000000413 19 6 -0.000000177 -0.000000478 0.000000082 20 6 -0.000000211 -0.000000395 -0.000000324 21 6 -0.000000364 -0.000000499 -0.000000400 22 6 -0.000000432 -0.000000556 -0.000000177 23 6 -0.000000432 -0.000000301 -0.000000273 24 6 -0.000000133 -0.000000198 -0.000000216 25 6 -0.000000214 -0.000000219 -0.000000091 26 6 0.000000186 0.000000318 0.000000061 27 6 0.000000325 0.000000540 0.000000197 28 6 0.000000619 0.000000590 0.000000202 29 6 0.000000472 0.000000634 0.000000278 30 6 0.000000337 0.000000406 0.000000099 31 6 0.000000237 0.000000194 0.000000123 32 1 -0.000000462 0.000000326 0.000000864 33 1 -0.000000219 0.000000242 0.000000502 34 1 0.000000050 0.000000066 0.000000076 35 1 0.000000148 -0.000000113 -0.000000331 36 1 -0.000000296 -0.000000760 -0.000000546 37 1 -0.000000503 -0.000000665 -0.000000397 38 1 -0.000000537 -0.000000697 -0.000000267 39 1 -0.000000065 -0.000000077 -0.000000002 40 1 0.000000022 -0.000000069 -0.000000142 41 1 0.000000391 0.000000525 0.000000214 42 1 0.000000605 0.000000746 0.000000248 43 1 0.000000359 0.000000359 0.000000065 44 1 -0.000000197 -0.000000050 0.000000088 45 1 -0.000000245 -0.000000136 0.000000113 46 1 0.000000426 0.000000128 -0.000000345 47 1 0.000000432 -0.000000070 -0.000000560 48 1 0.000000526 0.000000203 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000061 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.50D-11 DEPred=-9.37D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.07328643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38235 0.61765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.434492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973652 7.928268 6.666312 2 9 0 -2.012117 10.806884 2.820640 3 9 0 2.347908 9.408330 -0.072988 4 8 0 1.087452 8.426213 4.446914 5 7 0 1.127624 11.186066 5.097252 6 7 0 2.117658 10.906735 5.974733 7 7 0 2.737465 12.579343 4.591084 8 7 0 -0.487018 7.382625 6.488848 9 7 0 3.761081 4.252814 12.000363 10 6 0 3.055639 11.765405 5.631094 11 6 0 1.519832 12.182347 4.282818 12 6 0 -0.105023 10.428597 5.106130 13 6 0 -0.056474 9.192654 4.168624 14 6 0 -1.346586 8.331823 4.367062 15 6 0 -1.353554 7.107241 3.441434 16 6 0 -1.470728 7.876735 5.798020 17 6 0 -2.190367 7.235993 8.031298 18 6 0 -0.870751 7.018994 7.765152 19 6 0 2.981813 4.724035 11.286738 20 6 0 0.123776 6.437853 8.684456 21 6 0 -0.112284 6.381072 10.061841 22 6 0 0.818474 5.818513 10.917103 23 6 0 2.013413 5.306788 10.403157 24 6 0 2.264261 5.366906 9.030224 25 6 0 1.324761 5.928642 8.182384 26 6 0 0.058014 9.654068 2.719147 27 6 0 1.168241 9.311361 1.951938 28 6 0 1.265846 9.754688 0.644578 29 6 0 0.293955 10.539143 0.050133 30 6 0 -0.818774 10.888945 0.804420 31 6 0 -0.913278 10.444070 2.109442 32 1 0 4.001424 11.812027 6.152049 33 1 0 0.892626 12.581557 3.498826 34 1 0 0.947406 8.008154 5.317031 35 1 0 -2.208157 8.960426 4.132018 36 1 0 -2.740292 7.011953 8.932394 37 1 0 -1.024568 6.795655 10.475509 38 1 0 0.629789 5.780319 11.983595 39 1 0 3.192112 4.971483 8.633570 40 1 0 1.514494 5.971019 7.117145 41 1 0 1.950677 8.702564 2.383667 42 1 0 0.410657 10.865263 -0.976104 43 1 0 -1.614028 11.500592 0.395485 44 1 0 -0.926968 11.085921 4.822161 45 1 0 -0.255355 10.104995 6.135541 46 1 0 -0.463365 6.500802 3.615248 47 1 0 -2.237242 6.493071 3.627219 48 1 0 -1.365173 7.414060 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898998 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467693 3.896757 5.601858 2.835726 0.000000 6 N 5.938939 5.197434 6.234834 3.090072 1.352097 7 N 7.652185 5.369787 5.653374 4.471221 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360020 9 N 9.344393 12.670950 13.203870 9.034386 10.132029 10 C 7.221333 5.873633 6.212345 4.052930 2.082753 11 C 6.630961 4.062577 5.230098 3.784498 1.345253 12 C 4.112766 3.000596 5.820746 2.422003 1.446810 13 C 4.043148 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847284 15 C 3.701168 3.808734 5.598838 2.951133 5.053196 16 C 1.736481 4.212324 7.169135 2.944774 4.265464 17 C 1.719293 6.319335 9.539100 5.000852 5.934709 18 C 2.540949 6.332380 8.803700 4.101893 5.336261 19 C 8.190421 11.559204 12.303975 8.004868 9.138139 20 C 3.986014 7.618059 9.511221 4.779017 6.035003 21 C 4.702219 8.696676 10.859631 6.095028 7.019436 22 C 6.074579 9.922137 11.662249 6.981102 7.923185 23 C 6.760695 10.195613 11.255405 6.787124 7.968887 24 C 6.291613 9.297296 9.960350 5.634800 7.114973 25 C 4.977282 7.979995 9.016996 4.499768 6.098968 26 C 5.267779 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156250 30 C 6.911648 2.344343 3.604156 4.792339 4.722833 31 C 5.598166 1.358265 4.058460 3.679462 3.693622 32 H 7.999984 6.947753 6.874806 4.781470 3.124604 33 H 6.828922 3.470869 4.994504 4.266581 2.134850 34 H 4.147486 4.777409 5.742317 0.975443 3.190596 35 H 2.841475 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230857 10.617406 6.063933 6.862384 37 H 4.426254 8.698404 11.378508 6.592670 7.268651 38 H 6.772885 10.779878 12.707304 8.000735 8.768789 39 H 7.115429 9.743001 9.808285 5.821756 7.442359 40 H 4.917065 7.367669 8.012970 3.652461 5.605921 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859233 4.504276 2.586739 5.984659 6.123937 43 H 7.343932 2.553640 4.504882 5.758808 5.451806 44 H 4.190535 2.293795 6.123856 3.357491 2.075345 45 H 3.522641 3.816731 6.768173 2.733660 2.039459 46 H 4.200974 4.644608 5.473579 2.608431 5.165199 47 H 3.440665 4.394342 6.573726 3.932242 5.958819 48 H 4.593698 3.480172 4.883789 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412256 6.403490 0.000000 9 N 9.125991 11.192689 7.630127 0.000000 10 C 1.317273 1.358438 5.700431 9.874424 0.000000 11 C 2.201627 1.317294 5.650784 11.289871 2.085760 12 C 2.433804 3.601489 3.366864 10.030827 3.471661 13 C 3.305594 4.410695 2.974057 10.015581 4.294544 14 C 4.606057 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928350 3.180166 10.371234 6.777469 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021867 8.041766 2.302618 7.750649 7.334652 18 C 5.220223 7.349247 1.381460 6.858763 6.519138 19 C 8.196946 10.324599 6.490040 1.156965 9.031757 20 C 5.593663 7.829749 2.467054 5.385129 6.804531 21 C 6.492975 8.744645 3.729586 4.826003 7.658870 22 C 7.211442 9.455679 4.874443 3.504826 8.265126 23 C 7.140113 9.337800 5.087541 2.591576 8.097688 24 C 6.328288 8.482285 4.253381 3.507619 7.288426 25 C 5.503074 7.689278 2.874835 4.829183 6.600971 26 C 4.050944 4.386438 4.434767 11.359014 4.682193 27 C 4.430518 4.484113 5.200332 11.544806 4.808409 28 C 5.519361 5.071415 6.546351 12.862763 5.666717 29 C 6.209822 5.545574 7.213222 13.940834 6.346475 30 C 5.946014 5.462885 6.687082 13.797189 6.251084 31 C 4.933671 4.903658 5.360349 12.570266 5.468113 32 H 2.097515 2.150111 6.314994 9.560452 1.080776 33 H 3.230457 2.143937 6.154068 12.242227 3.145044 34 H 3.194344 4.962568 1.954997 8.166166 4.319747 35 H 5.088850 6.145444 3.317593 10.940944 6.150015 36 H 6.893241 8.935807 3.344482 7.700203 8.190647 37 H 6.857955 9.068098 4.065336 5.629712 8.050767 38 H 8.037432 10.262468 5.831542 3.484041 9.058712 39 H 6.591744 8.627163 4.893816 3.489341 7.429055 40 H 5.101981 7.179596 2.528525 5.643155 6.177247 41 H 4.216871 4.530027 4.953494 10.749821 4.598665 42 H 7.157493 6.272614 8.286139 14.944514 7.173650 43 H 6.738408 6.140215 7.440220 14.700178 7.020506 44 H 3.260411 3.963809 4.084827 10.963382 4.120344 45 H 2.509949 4.179082 2.754958 9.207383 3.738196 46 H 5.625042 6.938749 3.005952 9.654508 6.645530 47 H 6.629963 7.919562 3.470376 10.540785 7.734830 48 H 6.094973 6.952542 4.187817 11.337953 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975880 2.527190 1.506703 2.481804 17 C 7.230705 4.806036 4.827243 3.916559 4.667300 18 C 6.670964 4.391142 4.280521 3.673820 4.351486 19 C 10.335313 8.959380 8.936849 8.923736 9.274905 20 C 7.370387 5.364960 5.292840 4.938519 5.488157 21 C 8.349593 6.398561 6.529786 6.144870 6.774796 22 C 9.219763 7.474832 7.595546 7.342155 7.890764 23 C 9.218215 7.666759 7.632417 7.541543 7.940006 24 C 8.339202 6.828817 6.607368 6.601062 6.881274 25 C 7.372483 5.635354 5.354611 5.240997 5.571273 26 C 3.312729 2.514789 1.525449 2.537096 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665541 28 C 4.381190 4.715812 3.805695 4.765106 4.657535 29 C 4.703032 5.072919 4.347160 5.118546 5.098348 30 C 4.386482 4.384754 3.844005 4.416999 4.641241 31 C 3.696646 3.103813 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582469 4.881408 5.917495 34 H 4.338336 2.647759 1.931231 2.503917 3.102245 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154765 5.767009 5.886582 4.952446 5.664165 37 H 8.593012 6.547828 6.816128 6.306871 7.048655 38 H 10.053861 8.333424 8.555042 8.272109 8.869210 39 H 8.586160 7.286565 6.950348 7.077765 7.223768 40 H 6.827448 5.151409 4.641190 4.617589 4.798703 41 H 3.987643 3.823205 2.730369 3.865650 3.818621 42 H 5.533646 6.119655 5.429922 6.168926 6.062162 43 H 5.039565 5.061269 4.689257 5.087833 5.352306 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054641 4.216481 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434612 2.793559 24 C 5.540445 4.933057 3.762726 2.453572 2.418297 25 C 4.158728 3.753415 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767875 10.308124 6.777409 27 C 4.880026 7.248863 6.573119 10.557987 7.394238 28 C 6.129724 8.535389 7.921594 11.895696 8.771850 29 C 6.575768 8.987861 8.559761 12.934501 9.560390 30 C 5.868091 8.212983 7.964359 12.740862 9.099208 31 C 4.528528 6.855004 6.612111 11.494054 7.768916 32 H 6.749542 7.925272 7.022347 8.811598 7.094433 33 H 5.745179 7.656579 7.228634 11.258638 8.076322 34 H 2.469007 4.220082 3.205843 7.110671 3.805754 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204016 6.596968 2.931544 37 H 4.821483 2.743565 2.723889 4.582662 2.157449 38 H 6.860646 5.068818 4.645556 2.670835 3.401869 39 H 6.182468 5.870419 4.631772 2.672967 3.401105 40 H 3.779338 4.020178 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805947 6.940203 42 H 7.639349 10.053368 9.635629 13.953595 10.630648 43 H 6.506939 8.764965 8.657319 13.625815 9.867032 44 H 3.398066 5.168819 5.020384 9.876382 6.133998 45 H 2.560507 3.945799 3.543691 8.122118 4.482034 46 H 2.769921 4.798389 4.201927 8.595225 5.103486 47 H 2.685972 4.466547 4.389348 9.435901 5.581496 48 H 3.436685 5.699901 5.408052 10.257129 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040936 9.082745 9.042480 7.942102 6.732786 27 C 8.717618 9.627902 9.390103 8.176926 7.091244 28 C 10.097790 11.009922 10.750467 9.516750 8.453439 29 C 10.848450 11.859616 11.726857 10.548752 9.404934 30 C 10.320847 11.430495 11.459386 10.376024 9.145147 31 C 8.966057 10.098001 10.185426 9.152681 7.891675 32 H 7.855211 8.292112 8.021361 7.269197 6.775028 33 H 9.084549 10.038680 10.091988 9.193963 8.147622 34 H 5.126749 6.014312 5.856828 4.743217 3.560480 35 H 6.797687 8.066566 8.396303 7.543761 6.170793 36 H 2.929178 4.245960 5.260080 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389395 2.141723 1.082834 41 H 8.282480 9.078500 8.709044 7.443230 6.458447 42 H 11.925505 12.926112 12.765307 11.566952 10.444315 43 H 11.040976 12.202767 12.315642 11.279271 10.015932 44 H 7.088975 8.242601 8.555218 7.784529 6.554305 45 H 5.413307 6.510788 6.810480 6.097306 4.912052 46 H 6.457256 7.444844 7.323647 6.168276 4.937965 47 H 6.777340 7.933147 8.086326 7.122095 5.809989 48 H 7.837641 8.941642 8.944155 7.835794 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484464 7.252513 7.258342 33 H 3.142398 3.628086 4.034503 4.052572 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308606 8.324102 9.605188 10.027077 9.208000 37 H 8.336885 9.153603 10.518987 11.155297 10.503682 38 H 10.057974 10.648583 12.032185 12.851719 12.376201 39 H 8.168817 8.220390 9.508604 10.633604 10.601847 40 H 5.918494 6.160936 7.501474 8.502948 8.335504 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319325 3.650751 4.733163 5.439832 5.223301 47 H 4.010573 4.727223 5.639674 5.964327 5.413313 48 H 2.673696 3.195870 3.932198 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949114 4.921878 0.000000 35 H 2.822893 7.125380 4.809197 3.502664 0.000000 36 H 7.853030 8.730508 8.587331 5.259504 5.208006 37 H 9.127671 8.313657 9.264254 5.654090 6.806393 38 H 11.028622 9.041922 10.877372 7.036135 8.933883 39 H 9.453448 7.321611 9.463956 5.025884 8.083226 40 H 7.139983 6.421340 7.561625 2.777034 5.630778 41 H 3.363077 5.298588 4.172486 3.177008 4.518752 42 H 3.383904 8.037446 4.816945 6.932151 6.048099 43 H 2.131886 8.047876 4.133100 6.555889 4.557095 44 H 2.787651 5.156053 2.701678 3.637420 2.575941 45 H 4.093569 4.586328 3.795193 2.552124 3.022842 46 H 4.244907 7.387748 6.231200 2.675528 3.059591 47 H 4.434740 8.578287 6.847059 3.910616 2.518632 48 H 3.076734 7.890721 5.746369 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317692 0.000000 38 H 4.710010 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741506 4.290160 4.949889 2.472452 0.000000 41 H 8.230989 8.829852 10.121406 7.383997 5.482463 42 H 11.088499 12.237688 13.923306 11.611157 9.522224 43 H 9.710570 11.139603 13.116421 11.558300 9.249029 44 H 6.064601 7.097623 9.047599 8.299399 6.114730 45 H 4.854297 5.511691 7.327075 6.669192 4.602789 46 H 5.806695 6.889489 8.470142 6.394129 4.056584 47 H 5.354174 6.961408 8.863232 7.540336 5.150499 48 H 6.693270 8.112031 9.929973 8.103335 5.716687 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491726 6.394759 6.057128 4.763915 4.402880 47 H 4.895604 6.878809 5.992309 4.923310 4.823437 48 H 3.557417 5.140400 4.555960 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990797968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 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 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000499 -0.000000601 2 9 0.000000155 0.000000025 -0.000000042 3 9 0.000000604 0.000000864 0.000000391 4 8 0.000000069 0.000000210 0.000000075 5 7 -0.000000186 -0.000000004 0.000000433 6 7 -0.000000421 0.000000165 0.000000482 7 7 -0.000000362 0.000000365 0.000000803 8 7 0.000000028 -0.000000290 0.000000042 9 7 -0.000000375 -0.000000375 -0.000000012 10 6 -0.000000384 0.000000258 0.000000677 11 6 -0.000000147 0.000000382 0.000000592 12 6 -0.000000195 0.000000015 0.000000220 13 6 0.000000203 0.000000156 -0.000000048 14 6 0.000000140 -0.000000126 -0.000000248 15 6 0.000000498 0.000000038 -0.000000407 16 6 -0.000000095 -0.000000140 -0.000000396 17 6 -0.000000001 -0.000000637 -0.000000479 18 6 -0.000000091 -0.000000409 -0.000000323 19 6 -0.000000243 -0.000000458 0.000000039 20 6 -0.000000222 -0.000000374 -0.000000418 21 6 -0.000000379 -0.000000569 -0.000000410 22 6 -0.000000445 -0.000000605 -0.000000173 23 6 -0.000000391 -0.000000310 -0.000000284 24 6 -0.000000139 -0.000000136 -0.000000204 25 6 -0.000000169 -0.000000178 -0.000000046 26 6 0.000000223 0.000000298 0.000000053 27 6 0.000000337 0.000000517 0.000000203 28 6 0.000000591 0.000000599 0.000000235 29 6 0.000000484 0.000000630 0.000000246 30 6 0.000000343 0.000000414 0.000000109 31 6 0.000000188 0.000000224 0.000000140 32 1 -0.000000461 0.000000317 0.000000859 33 1 -0.000000209 0.000000258 0.000000518 34 1 0.000000056 0.000000063 0.000000074 35 1 0.000000142 -0.000000111 -0.000000316 36 1 -0.000000312 -0.000000754 -0.000000549 37 1 -0.000000528 -0.000000715 -0.000000378 38 1 -0.000000565 -0.000000737 -0.000000269 39 1 -0.000000043 -0.000000023 0.000000007 40 1 0.000000054 -0.000000035 -0.000000124 41 1 0.000000388 0.000000523 0.000000218 42 1 0.000000604 0.000000747 0.000000254 43 1 0.000000357 0.000000367 0.000000071 44 1 -0.000000195 -0.000000057 0.000000101 45 1 -0.000000250 -0.000000139 0.000000113 46 1 0.000000442 0.000000127 -0.000000341 47 1 0.000000445 -0.000000070 -0.000000562 48 1 0.000000527 0.000000190 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 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= 2.18D-11 DEPred=-9.43D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.18210324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68767 0.31233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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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=-3.610183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928258 6.666307 2 9 0 -2.012116 10.806889 2.820643 3 9 0 2.347904 9.408329 -0.072990 4 8 0 1.087450 8.426210 4.446912 5 7 0 1.127628 11.186061 5.097254 6 7 0 2.117662 10.906727 5.974734 7 7 0 2.737472 12.579335 4.591085 8 7 0 -0.487019 7.382625 6.488848 9 7 0 3.761085 4.252829 12.000367 10 6 0 3.055644 11.765395 5.631095 11 6 0 1.519837 12.182342 4.282820 12 6 0 -0.105021 10.428594 5.106131 13 6 0 -0.056474 9.192652 4.168623 14 6 0 -1.346587 8.331823 4.367062 15 6 0 -1.353558 7.107243 3.441431 16 6 0 -1.470730 7.876733 5.798018 17 6 0 -2.190370 7.235984 8.031294 18 6 0 -0.870753 7.018991 7.765150 19 6 0 2.981816 4.724047 11.286741 20 6 0 0.123775 6.437854 8.684455 21 6 0 -0.112287 6.381069 10.061839 22 6 0 0.818471 5.818514 10.917103 23 6 0 2.013415 5.306796 10.403159 24 6 0 2.264265 5.366917 9.030226 25 6 0 1.324764 5.928649 8.182385 26 6 0 0.058013 9.654068 2.719147 27 6 0 1.168238 9.311360 1.951936 28 6 0 1.265843 9.754689 0.644577 29 6 0 0.293953 10.539146 0.050134 30 6 0 -0.818775 10.888950 0.804422 31 6 0 -0.913278 10.444073 2.109444 32 1 0 4.001429 11.812015 6.152050 33 1 0 0.892632 12.581554 3.498828 34 1 0 0.947405 8.008151 5.317029 35 1 0 -2.208158 8.960428 4.132019 36 1 0 -2.740295 7.011940 8.932389 37 1 0 -1.024575 6.795647 10.475506 38 1 0 0.629784 5.780317 11.983594 39 1 0 3.192119 4.971499 8.633574 40 1 0 1.514499 5.971029 7.117146 41 1 0 1.950674 8.702560 2.383664 42 1 0 0.410654 10.865267 -0.976103 43 1 0 -1.614027 11.500599 0.395490 44 1 0 -0.926965 11.085921 4.822163 45 1 0 -0.255353 10.104991 6.135542 46 1 0 -0.463370 6.500802 3.615244 47 1 0 -2.237246 6.493073 3.627216 48 1 0 -1.365177 7.414063 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899001 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654702 4.233166 4.794040 0.000000 5 N 5.467699 3.896757 5.601859 2.835725 0.000000 6 N 5.938945 5.197434 6.234836 3.090071 1.352097 7 N 7.652192 5.369787 5.653374 4.471220 2.188382 8 N 2.551974 5.244733 7.429534 2.781640 4.360016 9 N 9.344394 12.670946 13.203871 9.034384 10.132017 10 C 7.221339 5.873633 6.212346 4.052929 2.082753 11 C 6.630967 4.062576 5.230098 3.784497 1.345253 12 C 4.112772 3.000595 5.820746 2.422003 1.446810 13 C 4.043151 2.871819 4.880455 1.404792 2.497625 14 C 2.845478 2.993374 5.875559 2.437175 3.847284 15 C 3.701164 3.808734 5.598837 2.951133 5.053196 16 C 1.736481 4.212324 7.169135 2.944775 4.265464 17 C 1.719293 6.319337 9.539100 5.000853 5.934712 18 C 2.540949 6.332379 8.803700 4.101893 5.336260 19 C 8.190422 11.559201 12.303976 8.004866 9.138128 20 C 3.986014 7.618057 9.511221 4.779017 6.034999 21 C 4.702218 8.696675 10.859633 6.095029 7.019434 22 C 6.074579 9.922135 11.662250 6.981102 7.923180 23 C 6.760695 10.195610 11.255406 6.787122 7.968877 24 C 6.291613 9.297293 9.960350 5.634797 7.114960 25 C 4.977282 7.979992 9.016996 4.499765 6.098957 26 C 5.267781 2.371651 3.619395 2.356385 3.024313 27 C 6.426006 3.620209 2.345494 2.648570 3.661854 28 C 7.587519 4.072764 1.343772 4.031679 4.679130 29 C 7.827372 3.614604 2.347897 4.942246 5.156251 30 C 6.911650 2.344343 3.604157 4.792339 4.722833 31 C 5.598168 1.358265 4.058460 3.679462 3.693622 32 H 7.999990 6.947753 6.874807 4.781469 3.124604 33 H 6.828928 3.470869 4.994503 4.266579 2.134850 34 H 4.147487 4.777409 5.742317 0.975443 3.190594 35 H 2.841475 2.273226 6.216142 3.353443 4.124632 36 H 2.455447 7.230858 10.617406 6.063934 6.862388 37 H 4.426253 8.698404 11.378511 6.592673 7.268653 38 H 6.772885 10.779876 12.707306 8.000736 8.768786 39 H 7.115429 9.742997 9.808283 5.821752 7.442343 40 H 4.917066 7.367666 8.012969 3.652456 5.605908 41 H 6.571879 4.508087 2.586707 2.253557 3.769450 42 H 8.859233 4.504276 2.586739 5.984659 6.123938 43 H 7.343934 2.553640 4.504883 5.758808 5.451806 44 H 4.190542 2.293794 6.123856 3.357491 2.075345 45 H 3.522648 3.816730 6.768173 2.733660 2.039459 46 H 4.200971 4.644608 5.473577 2.608430 5.165199 47 H 3.440658 4.394343 6.573724 3.932241 5.958819 48 H 4.593694 3.480173 4.883787 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412252 6.403486 0.000000 9 N 9.125976 11.192673 7.630128 0.000000 10 C 1.317273 1.358438 5.700427 9.874406 0.000000 11 C 2.201627 1.317294 5.650780 11.289858 2.085760 12 C 2.433804 3.601489 3.366861 10.030819 3.471661 13 C 3.305594 4.410694 2.974056 10.015578 4.294544 14 C 4.606057 5.896701 2.478268 10.049570 5.724232 15 C 5.736120 6.928349 3.180169 10.371240 6.777468 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021871 8.041769 2.302618 7.750649 7.334655 18 C 5.220221 7.349245 1.381460 6.858763 6.519136 19 C 8.196933 10.324585 6.490041 1.156965 9.031741 20 C 5.593657 7.829743 2.467054 5.385129 6.804524 21 C 6.492972 8.744643 3.729586 4.826003 7.658867 22 C 7.211437 9.455673 4.874443 3.504826 8.265120 23 C 7.140101 9.337788 5.087540 2.591576 8.097674 24 C 6.328272 8.482268 4.253381 3.507619 7.288408 25 C 5.503060 7.689265 2.874834 4.829183 6.600956 26 C 4.050944 4.386437 4.434767 11.359012 4.682193 27 C 4.430519 4.484112 5.200332 11.544805 4.808409 28 C 5.519362 5.071414 6.546351 12.862762 5.666718 29 C 6.209823 5.545573 7.213222 13.940833 6.346475 30 C 5.946015 5.462884 6.687082 13.797187 6.251083 31 C 4.933671 4.903658 5.360348 12.570263 5.468113 32 H 2.097514 2.150111 6.314989 9.560432 1.080776 33 H 3.230457 2.143937 6.154064 12.242215 3.145044 34 H 3.194341 4.962565 1.954997 8.166164 4.319744 35 H 5.088850 6.145444 3.317593 10.940943 6.150014 36 H 6.893245 8.935812 3.344482 7.700203 8.190652 37 H 6.857958 9.068101 4.065336 5.629712 8.050770 38 H 8.037429 10.262464 5.831542 3.484041 9.058708 39 H 6.591723 8.627142 4.893816 3.489341 7.429032 40 H 5.101963 7.179579 2.528525 5.643155 6.177229 41 H 4.216873 4.530026 4.953494 10.749822 4.598665 42 H 7.157494 6.272614 8.286139 14.944513 7.173651 43 H 6.738408 6.140214 7.440220 14.700176 7.020506 44 H 3.260411 3.963809 4.084824 10.963373 4.120344 45 H 2.509948 4.179082 2.754954 9.207374 3.738196 46 H 5.625041 6.938747 3.005956 9.654516 6.645529 47 H 6.629962 7.919561 3.470379 10.540793 7.734830 48 H 6.094973 6.952541 4.187819 11.337959 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975880 2.527190 1.506704 2.481803 17 C 7.230709 4.806039 4.827244 3.916558 4.667298 18 C 6.670963 4.391141 4.280521 3.673820 4.351487 19 C 10.335301 8.959372 8.936847 8.923737 9.274911 20 C 7.370382 5.364956 5.292839 4.938519 5.488160 21 C 8.349591 6.398559 6.529786 6.144870 6.774798 22 C 9.219758 7.474829 7.595545 7.342155 7.890767 23 C 9.218205 7.666752 7.632415 7.541543 7.940011 24 C 8.339189 6.828808 6.607365 6.601063 6.881280 25 C 7.372472 5.635346 5.354607 5.240998 5.571278 26 C 3.312728 2.514789 1.525449 2.537096 3.000091 27 C 3.714724 3.580272 2.535294 3.621694 3.665540 28 C 4.381190 4.715812 3.805695 4.765106 4.657534 29 C 4.703032 5.072919 4.347160 5.118546 5.098347 30 C 4.386481 4.384754 3.844005 4.416999 4.641241 31 C 3.696646 3.103812 2.557418 3.121889 3.619734 32 H 3.128811 4.457660 5.221266 6.625647 7.626154 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338333 2.647758 1.931231 2.503917 3.102247 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154770 5.767013 5.886583 4.952446 5.664163 37 H 8.593014 6.547829 6.816130 6.306871 7.048655 38 H 10.053857 8.333421 8.555042 8.272109 8.869212 39 H 8.586142 7.286554 6.950343 7.077765 7.223775 40 H 6.827434 5.151400 4.641186 4.617589 4.798710 41 H 3.987642 3.823206 2.730369 3.865649 3.818620 42 H 5.533646 6.119655 5.429922 6.168926 6.062161 43 H 5.039565 5.061268 4.689257 5.087834 5.352306 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054640 4.216481 2.778102 2.167473 1.091062 47 H 6.849326 4.714011 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718320 3.028600 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540445 4.933057 3.762726 2.453572 2.418297 25 C 4.158728 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254699 5.767876 10.308123 6.777408 27 C 4.880026 7.248863 6.573119 10.557986 7.394237 28 C 6.129723 8.535389 7.921594 11.895696 8.771850 29 C 6.575768 8.987861 8.559761 12.934500 9.560390 30 C 5.868091 8.212984 7.964359 12.740860 9.099207 31 C 4.528528 6.855005 6.612111 11.494052 7.768915 32 H 6.749541 7.925275 7.022345 8.811580 7.094426 33 H 5.745180 7.656582 7.228633 11.258627 8.076318 34 H 2.469007 4.220083 3.205844 7.110670 3.805753 35 H 2.119846 4.263610 4.330990 9.801673 5.703154 36 H 3.490550 1.079160 2.204015 6.596968 2.931544 37 H 4.821483 2.743565 2.723889 4.582662 2.157450 38 H 6.860646 5.068817 4.645556 2.670836 3.401870 39 H 6.182468 5.870419 4.631772 2.672967 3.401105 40 H 3.779338 4.020178 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805947 6.940203 42 H 7.639349 10.053368 9.635629 13.953594 10.630648 43 H 6.506939 8.764965 8.657319 13.625813 9.867031 44 H 3.398067 5.168822 5.020383 9.876374 6.133994 45 H 2.560507 3.945803 3.543689 8.122110 4.482030 46 H 2.769921 4.798387 4.201929 8.595233 5.103490 47 H 2.685971 4.466544 4.389350 9.435909 5.581499 48 H 3.436685 5.699899 5.408054 10.257135 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040936 9.082744 9.042478 7.942099 6.732784 27 C 8.717619 9.627903 9.390102 8.176924 7.091243 28 C 10.097791 11.009923 10.750467 9.516749 8.453438 29 C 10.848450 11.859616 11.726856 10.548751 9.404933 30 C 10.320847 11.430494 11.459384 10.376022 9.145145 31 C 8.966057 10.098000 10.185423 9.152678 7.891673 32 H 7.855208 8.292105 8.021346 7.269177 6.775012 33 H 9.084546 10.038675 10.091979 9.193951 8.147612 34 H 5.126750 6.014313 5.856826 4.743213 3.560477 35 H 6.797686 8.066565 8.396303 7.543760 6.170793 36 H 2.929178 4.245960 5.260080 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282482 9.078501 8.709044 7.443229 6.458445 42 H 11.925505 12.926112 12.765306 11.566951 10.444314 43 H 11.040975 12.202765 12.315640 11.279268 10.015930 44 H 7.088973 8.242597 8.555211 7.784520 6.554298 45 H 5.413305 6.510784 6.810472 6.097296 4.912043 46 H 6.457259 7.444849 7.323654 6.168284 4.937972 47 H 6.777342 7.933151 8.086332 7.122103 5.809996 48 H 7.837643 8.941645 8.944159 7.835800 6.553219 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656154 5.649885 6.484465 7.252513 7.258342 33 H 3.142397 3.628085 4.034502 4.052571 3.612983 34 H 3.201414 3.615379 4.998361 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041299 4.089313 36 H 7.308607 8.324102 9.605188 10.027078 9.208001 37 H 8.336886 9.153605 10.518988 11.155298 10.503682 38 H 10.057974 10.648584 12.032187 12.851720 12.376200 39 H 8.168814 8.220387 9.508602 10.633602 10.601844 40 H 5.918491 6.160934 7.501471 8.502946 8.335502 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319325 3.650749 4.733162 5.439832 5.223300 47 H 4.010573 4.727222 5.639673 5.964327 5.413313 48 H 2.673696 3.195869 3.932197 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949111 4.921876 0.000000 35 H 2.822893 7.125380 4.809197 3.502664 0.000000 36 H 7.853031 8.730512 8.587335 5.259505 5.208006 37 H 9.127672 8.313660 9.264256 5.654092 6.806392 38 H 11.028622 9.041918 10.877369 7.036136 8.933882 39 H 9.453445 7.321584 9.463941 5.025879 8.083225 40 H 7.139980 6.421320 7.561613 2.777028 5.630779 41 H 3.363077 5.298588 4.172485 3.177009 4.518752 42 H 3.383904 8.037447 4.816944 6.932151 6.048099 43 H 2.131886 8.047876 4.133099 6.555889 4.557095 44 H 2.787651 5.156053 2.701679 3.637419 2.575941 45 H 4.093569 4.586328 3.795193 2.552122 3.022842 46 H 4.244907 7.387746 6.231198 2.675530 3.059591 47 H 4.434741 8.578286 6.847059 3.910618 2.518633 48 H 3.076734 7.890720 5.746368 3.774067 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317691 0.000000 38 H 4.710009 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741506 4.290160 4.949889 2.472452 0.000000 41 H 8.230989 8.829855 10.121409 7.383995 5.482460 42 H 11.088499 12.237689 13.923307 11.611155 9.522223 43 H 9.710571 11.139603 13.116420 11.558296 9.249027 44 H 6.064605 7.097624 9.047596 8.299389 6.114721 45 H 4.854302 5.511692 7.327072 6.669180 4.602778 46 H 5.806693 6.889491 8.470146 6.394138 4.056593 47 H 5.354170 6.961408 8.863235 7.540345 5.150508 48 H 6.693268 8.112031 9.929975 8.103342 5.716693 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572741 7.183111 6.061511 1.771511 0.000000 46 H 3.491724 6.394759 6.057128 4.763915 4.402880 47 H 4.895603 6.878809 5.992310 4.923310 4.823437 48 H 3.557416 5.140400 4.555960 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4992428242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000025 -0.000000433 -0.000000551 2 9 0.000000148 -0.000000003 -0.000000063 3 9 0.000000593 0.000000896 0.000000418 4 8 0.000000074 0.000000229 0.000000082 5 7 -0.000000189 -0.000000094 0.000000427 6 7 -0.000000397 0.000000170 0.000000455 7 7 -0.000000401 0.000000346 0.000000868 8 7 0.000000066 -0.000000389 -0.000000053 9 7 -0.000000337 -0.000000478 0.000000033 10 6 -0.000000394 0.000000336 0.000000695 11 6 -0.000000092 0.000000423 0.000000551 12 6 -0.000000175 0.000000016 0.000000215 13 6 0.000000214 0.000000111 -0.000000034 14 6 0.000000109 -0.000000164 -0.000000264 15 6 0.000000508 0.000000047 -0.000000404 16 6 -0.000000136 -0.000000121 -0.000000428 17 6 -0.000000096 -0.000000573 -0.000000398 18 6 -0.000000072 -0.000000394 -0.000000351 19 6 -0.000000511 -0.000000235 -0.000000207 20 6 -0.000000186 -0.000000377 -0.000000378 21 6 -0.000000366 -0.000000459 -0.000000426 22 6 -0.000000300 -0.000000603 -0.000000174 23 6 -0.000000255 -0.000000416 -0.000000192 24 6 -0.000000161 -0.000000249 -0.000000069 25 6 -0.000000210 -0.000000231 -0.000000049 26 6 0.000000242 0.000000295 0.000000061 27 6 0.000000346 0.000000548 0.000000217 28 6 0.000000635 0.000000585 0.000000213 29 6 0.000000470 0.000000625 0.000000242 30 6 0.000000329 0.000000391 0.000000078 31 6 0.000000162 0.000000233 0.000000173 32 1 -0.000000477 0.000000327 0.000000873 33 1 -0.000000226 0.000000246 0.000000502 34 1 0.000000054 0.000000071 0.000000067 35 1 0.000000145 -0.000000128 -0.000000314 36 1 -0.000000309 -0.000000733 -0.000000557 37 1 -0.000000481 -0.000000666 -0.000000374 38 1 -0.000000551 -0.000000689 -0.000000276 39 1 -0.000000095 -0.000000078 0.000000000 40 1 0.000000032 -0.000000079 -0.000000133 41 1 0.000000398 0.000000543 0.000000230 42 1 0.000000604 0.000000741 0.000000252 43 1 0.000000346 0.000000349 0.000000061 44 1 -0.000000201 -0.000000049 0.000000091 45 1 -0.000000256 -0.000000133 0.000000121 46 1 0.000000444 0.000000127 -0.000000338 47 1 0.000000448 -0.000000068 -0.000000564 48 1 0.000000530 0.000000187 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000098 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= -3.96D-11 DEPred=-3.61D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.63449111D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24901 0.75099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00367 0.00000 -0.00000 0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13799 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.216151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973652 7.928270 6.666312 2 9 0 -2.012117 10.806884 2.820640 3 9 0 2.347908 9.408329 -0.072988 4 8 0 1.087452 8.426214 4.446915 5 7 0 1.127624 11.186067 5.097251 6 7 0 2.117659 10.906737 5.974731 7 7 0 2.737464 12.579346 4.591082 8 7 0 -0.487017 7.382625 6.488849 9 7 0 3.761079 4.252809 12.000362 10 6 0 3.055639 11.765407 5.631093 11 6 0 1.519831 12.182349 4.282817 12 6 0 -0.105023 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346585 8.331823 4.367063 15 6 0 -1.353553 7.107241 3.441435 16 6 0 -1.470728 7.876736 5.798021 17 6 0 -2.190366 7.235995 8.031299 18 6 0 -0.870751 7.018995 7.765153 19 6 0 2.981811 4.724032 11.286737 20 6 0 0.123776 6.437853 8.684456 21 6 0 -0.112285 6.381070 10.061841 22 6 0 0.818472 5.818510 10.917103 23 6 0 2.013412 5.306786 10.403157 24 6 0 2.264261 5.366906 9.030224 25 6 0 1.324762 5.928643 8.182385 26 6 0 0.058014 9.654068 2.719147 27 6 0 1.168241 9.311361 1.951938 28 6 0 1.265846 9.754688 0.644577 29 6 0 0.293954 10.539141 0.050133 30 6 0 -0.818775 10.888943 0.804419 31 6 0 -0.913279 10.444069 2.109442 32 1 0 4.001424 11.812030 6.152047 33 1 0 0.892624 12.581558 3.498825 34 1 0 0.947406 8.008155 5.317032 35 1 0 -2.208156 8.960426 4.132018 36 1 0 -2.740291 7.011954 8.932395 37 1 0 -1.024570 6.795652 10.475509 38 1 0 0.629787 5.780314 11.983594 39 1 0 3.192112 4.971484 8.633570 40 1 0 1.514495 5.971022 7.117146 41 1 0 1.950678 8.702564 2.383667 42 1 0 0.410655 10.865261 -0.976105 43 1 0 -1.614029 11.500590 0.395485 44 1 0 -0.926968 11.085922 4.822160 45 1 0 -0.255355 10.104996 6.135541 46 1 0 -0.463364 6.500802 3.615250 47 1 0 -2.237241 6.493071 3.627221 48 1 0 -1.365172 7.414059 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794041 0.000000 5 N 5.467693 3.896757 5.601858 2.835726 0.000000 6 N 5.938939 5.197434 6.234834 3.090072 1.352097 7 N 7.652185 5.369787 5.653375 4.471222 2.188382 8 N 2.551974 5.244734 7.429535 2.781641 4.360021 9 N 9.344393 12.670951 13.203871 9.034387 10.132033 10 C 7.221333 5.873633 6.212345 4.052931 2.082753 11 C 6.630960 4.062577 5.230099 3.784499 1.345253 12 C 4.112765 3.000596 5.820746 2.422003 1.446810 13 C 4.043148 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701168 3.808734 5.598838 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265464 17 C 1.719293 6.319335 9.539101 5.000852 5.934709 18 C 2.540949 6.332380 8.803701 4.101893 5.336263 19 C 8.190422 11.559205 12.303977 8.004868 9.138143 20 C 3.986014 7.618058 9.511221 4.779017 6.035005 21 C 4.702219 8.696677 10.859632 6.095029 7.019439 22 C 6.074579 9.922138 11.662250 6.981103 7.923189 23 C 6.760695 10.195614 11.255406 6.787124 7.968890 24 C 6.291613 9.297296 9.960350 5.634800 7.114974 25 C 4.977282 7.979994 9.016996 4.499768 6.098969 26 C 5.267779 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156250 30 C 6.911648 2.344343 3.604157 4.792339 4.722833 31 C 5.598165 1.358265 4.058460 3.679462 3.693622 32 H 7.999984 6.947753 6.874806 4.781470 3.124604 33 H 6.828921 3.470869 4.994505 4.266581 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190597 35 H 2.841474 2.273225 6.216142 3.353443 4.124631 36 H 2.455447 7.230856 10.617406 6.063933 6.862384 37 H 4.426254 8.698405 11.378510 6.592671 7.268655 38 H 6.772885 10.779880 12.707306 8.000736 8.768794 39 H 7.115429 9.743001 9.808284 5.821755 7.442359 40 H 4.917065 7.367667 8.012970 3.652460 5.605920 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343931 2.553640 4.504883 5.758808 5.451806 44 H 4.190534 2.293795 6.123856 3.357491 2.075345 45 H 3.522640 3.816731 6.768173 2.733660 2.039459 46 H 4.200975 4.644608 5.473579 2.608431 5.165199 47 H 3.440665 4.394341 6.573726 3.932242 5.958819 48 H 4.593698 3.480172 4.883788 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412258 6.403492 0.000000 9 N 9.125996 11.192695 7.630127 0.000000 10 C 1.317273 1.358438 5.700433 9.874430 0.000000 11 C 2.201627 1.317294 5.650785 11.289876 2.085760 12 C 2.433804 3.601489 3.366865 10.030829 3.471661 13 C 3.305594 4.410696 2.974057 10.015582 4.294544 14 C 4.606058 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928351 3.180166 10.371233 6.777469 16 C 4.699856 6.424961 1.299644 8.886714 5.969725 17 C 6.021868 8.041766 2.302618 7.750649 7.334653 18 C 5.220224 7.349248 1.381460 6.858763 6.519140 19 C 8.196951 10.324605 6.490040 1.156965 9.031762 20 C 5.593666 7.829751 2.467054 5.385129 6.804534 21 C 6.492979 8.744649 3.729586 4.826003 7.658874 22 C 7.211447 9.455684 4.874443 3.504826 8.265132 23 C 7.140117 9.337804 5.087540 2.591576 8.097692 24 C 6.328290 8.482287 4.253380 3.507619 7.288429 25 C 5.503075 7.689280 2.874834 4.829183 6.600973 26 C 4.050944 4.386438 4.434768 11.359015 4.682193 27 C 4.430518 4.484113 5.200333 11.544807 4.808409 28 C 5.519361 5.071415 6.546351 12.862764 5.666717 29 C 6.209822 5.545574 7.213222 13.940835 6.346475 30 C 5.946014 5.462885 6.687082 13.797190 6.251084 31 C 4.933670 4.903658 5.360349 12.570267 5.468113 32 H 2.097514 2.150111 6.314996 9.560459 1.080776 33 H 3.230457 2.143937 6.154068 12.242231 3.145044 34 H 3.194345 4.962569 1.954997 8.166167 4.319748 35 H 5.088850 6.145444 3.317593 10.940944 6.150015 36 H 6.893242 8.935807 3.344482 7.700203 8.190648 37 H 6.857960 9.068103 4.065336 5.629712 8.050773 38 H 8.037438 10.262474 5.831542 3.484041 9.058718 39 H 6.591745 8.627165 4.893815 3.489341 7.429057 40 H 5.101980 7.179596 2.528524 5.643155 6.177247 41 H 4.216871 4.530027 4.953495 10.749823 4.598665 42 H 7.157493 6.272615 8.286139 14.944515 7.173650 43 H 6.738408 6.140215 7.440220 14.700180 7.020507 44 H 3.260412 3.963808 4.084827 10.963384 4.120344 45 H 2.509949 4.179082 2.754959 9.207386 3.738196 46 H 5.625042 6.938750 3.005951 9.654506 6.645530 47 H 6.629963 7.919562 3.470375 10.540783 7.734831 48 H 6.094972 6.952542 4.187817 11.337952 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975880 2.527190 1.506703 2.481804 17 C 7.230706 4.806036 4.827243 3.916558 4.667300 18 C 6.670965 4.391143 4.280521 3.673820 4.351485 19 C 10.335317 8.959382 8.936850 8.923736 9.274904 20 C 7.370389 5.364961 5.292840 4.938519 5.488156 21 C 8.349597 6.398563 6.529788 6.144870 6.774795 22 C 9.219767 7.474835 7.595547 7.342155 7.890762 23 C 9.218219 7.666761 7.632418 7.541543 7.940005 24 C 8.339204 6.828817 6.607368 6.601062 6.881272 25 C 7.372484 5.635354 5.354610 5.240997 5.571272 26 C 3.312729 2.514789 1.525449 2.537096 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665541 28 C 4.381191 4.715812 3.805695 4.765106 4.657535 29 C 4.703033 5.072919 4.347160 5.118546 5.098348 30 C 4.386482 4.384754 3.844005 4.416999 4.641240 31 C 3.696646 3.103813 2.557418 3.121889 3.619733 32 H 3.128811 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338337 2.647759 1.931231 2.503917 3.102245 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154766 5.767009 5.886582 4.952446 5.664165 37 H 8.593016 6.547831 6.816130 6.306872 7.048654 38 H 10.053866 8.333427 8.555044 8.272110 8.869209 39 H 8.586161 7.286565 6.950348 7.077764 7.223766 40 H 6.827447 5.151408 4.641189 4.617588 4.798702 41 H 3.987643 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119655 5.429922 6.168926 6.062161 43 H 5.039566 5.061269 4.689257 5.087833 5.352306 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054642 4.216481 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718320 3.028600 2.501399 3.717469 1.398620 22 C 5.973419 4.403434 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933057 3.762725 2.453572 2.418297 25 C 4.158728 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767876 10.308125 6.777409 27 C 4.880026 7.248863 6.573119 10.557988 7.394238 28 C 6.129724 8.535389 7.921594 11.895697 8.771851 29 C 6.575767 8.987860 8.559761 12.934502 9.560390 30 C 5.868091 8.212982 7.964359 12.740863 9.099208 31 C 4.528527 6.855004 6.612111 11.494055 7.768916 32 H 6.749542 7.925273 7.022349 8.811604 7.094436 33 H 5.745179 7.656579 7.228635 11.258641 8.076324 34 H 2.469007 4.220082 3.205843 7.110672 3.805754 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931544 37 H 4.821483 2.743565 2.723889 4.582662 2.157450 38 H 6.860646 5.068817 4.645556 2.670836 3.401870 39 H 6.182468 5.870418 4.631771 2.672967 3.401105 40 H 3.779338 4.020178 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805948 6.940204 42 H 7.639349 10.053368 9.635629 13.953596 10.630648 43 H 6.506938 8.764964 8.657319 13.625816 9.867032 44 H 3.398066 5.168819 5.020385 9.876384 6.133999 45 H 2.560507 3.945799 3.543692 8.122121 4.482036 46 H 2.769921 4.798388 4.201926 8.595223 5.103484 47 H 2.685972 4.466546 4.389348 9.435899 5.581495 48 H 3.436685 5.699901 5.408052 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040937 9.082746 9.042480 7.942102 6.732786 27 C 8.717619 9.627903 9.390103 8.176926 7.091244 28 C 10.097791 11.009923 10.750468 9.516750 8.453439 29 C 10.848451 11.859617 11.726858 10.548752 9.404934 30 C 10.320848 11.430496 11.459386 10.376024 9.145146 31 C 8.966058 10.098002 10.185426 9.152681 7.891675 32 H 7.855216 8.292118 8.021367 7.269200 6.775030 33 H 9.084552 10.038683 10.091991 9.193964 8.147623 34 H 5.126750 6.014313 5.856828 4.743216 3.560479 35 H 6.797687 8.066566 8.396303 7.543761 6.170793 36 H 2.929178 4.245960 5.260080 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282482 9.078501 8.709045 7.443230 6.458447 42 H 11.925505 12.926113 12.765307 11.566952 10.444315 43 H 11.040977 12.202768 12.315642 11.279270 10.015932 44 H 7.088977 8.242604 8.555219 7.784529 6.554306 45 H 5.413310 6.510791 6.810482 6.097307 4.912053 46 H 6.457254 7.444842 7.323645 6.168274 4.937963 47 H 6.777339 7.933145 8.086324 7.122093 5.809988 48 H 7.837640 8.941641 8.944153 7.835793 6.553213 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714712 2.388976 1.382002 32 H 5.656154 5.649884 6.484464 7.252512 7.258342 33 H 3.142399 3.628087 4.034503 4.052573 3.612984 34 H 3.201414 3.615379 4.998361 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041298 4.089312 36 H 7.308606 8.324102 9.605188 10.027077 9.207999 37 H 8.336887 9.153605 10.518988 11.155299 10.503683 38 H 10.057976 10.648585 12.032187 12.851721 12.376202 39 H 8.168817 8.220389 9.508604 10.633604 10.601846 40 H 5.918493 6.160936 7.501473 8.502947 8.335503 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955993 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650751 4.733163 5.439832 5.223301 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673696 3.195870 3.932198 4.244263 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949115 4.921879 0.000000 35 H 2.822892 7.125381 4.809196 3.502664 0.000000 36 H 7.853029 8.730509 8.587330 5.259504 5.208006 37 H 9.127673 8.313662 9.264257 5.654091 6.806394 38 H 11.028624 9.041929 10.877377 7.036137 8.933884 39 H 9.453448 7.321613 9.463957 5.025883 8.083225 40 H 7.139981 6.421340 7.561624 2.777033 5.630778 41 H 3.363077 5.298588 4.172487 3.177009 4.518752 42 H 3.383904 8.037446 4.816946 6.932151 6.048098 43 H 2.131886 8.047876 4.133101 6.555889 4.557094 44 H 2.787651 5.156053 2.701677 3.637421 2.575941 45 H 4.093569 4.586328 3.795193 2.552124 3.022843 46 H 4.244907 7.387748 6.231200 2.675528 3.059591 47 H 4.434740 8.578287 6.847059 3.910616 2.518632 48 H 3.076734 7.890721 5.746369 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317690 0.000000 38 H 4.710009 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741506 4.290160 4.949889 2.472452 0.000000 41 H 8.230989 8.829854 10.121408 7.383997 5.482463 42 H 11.088498 12.237690 13.923308 11.611157 9.522223 43 H 9.710569 11.139605 13.116423 11.558299 9.249028 44 H 6.064601 7.097626 9.047602 8.299399 6.114729 45 H 4.854298 5.511694 7.327079 6.669192 4.602788 46 H 5.806695 6.889488 8.470140 6.394127 4.056583 47 H 5.354173 6.961407 8.863230 7.540334 5.150498 48 H 6.693270 8.112030 9.929971 8.103333 5.716685 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491726 6.394760 6.057128 4.763915 4.402880 47 H 4.895605 6.878808 5.992308 4.923309 4.823437 48 H 3.557417 5.140400 4.555959 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990233951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 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 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000050 -0.000000570 -0.000000503 2 9 0.000000108 0.000000050 -0.000000017 3 9 0.000000608 0.000000859 0.000000386 4 8 0.000000057 0.000000197 0.000000120 5 7 -0.000000122 0.000000080 0.000000427 6 7 -0.000000445 0.000000171 0.000000449 7 7 -0.000000355 0.000000417 0.000000749 8 7 0.000000035 -0.000000154 -0.000000274 9 7 -0.000000463 -0.000000297 -0.000000086 10 6 -0.000000374 0.000000182 0.000000769 11 6 -0.000000268 0.000000304 0.000000579 12 6 -0.000000174 0.000000031 0.000000207 13 6 0.000000183 0.000000085 -0.000000033 14 6 0.000000145 -0.000000071 -0.000000245 15 6 0.000000498 0.000000055 -0.000000384 16 6 0.000000074 -0.000000231 -0.000000293 17 6 -0.000000322 -0.000000607 -0.000000396 18 6 -0.000000158 -0.000000340 -0.000000474 19 6 -0.000000159 -0.000000527 0.000000098 20 6 -0.000000197 -0.000000431 -0.000000141 21 6 -0.000000385 -0.000000545 -0.000000330 22 6 -0.000000494 -0.000000528 -0.000000219 23 6 -0.000000386 -0.000000322 -0.000000164 24 6 -0.000000058 -0.000000221 -0.000000165 25 6 -0.000000171 -0.000000189 -0.000000214 26 6 0.000000201 0.000000297 0.000000090 27 6 0.000000335 0.000000508 0.000000197 28 6 0.000000540 0.000000639 0.000000212 29 6 0.000000486 0.000000623 0.000000275 30 6 0.000000372 0.000000408 0.000000106 31 6 0.000000277 0.000000205 0.000000053 32 1 -0.000000439 0.000000323 0.000000865 33 1 -0.000000186 0.000000263 0.000000540 34 1 0.000000068 0.000000089 0.000000017 35 1 0.000000141 -0.000000131 -0.000000307 36 1 -0.000000287 -0.000000744 -0.000000589 37 1 -0.000000457 -0.000000716 -0.000000409 38 1 -0.000000539 -0.000000712 -0.000000267 39 1 -0.000000012 -0.000000065 -0.000000015 40 1 0.000000044 -0.000000058 -0.000000160 41 1 0.000000388 0.000000512 0.000000224 42 1 0.000000604 0.000000745 0.000000274 43 1 0.000000364 0.000000369 0.000000076 44 1 -0.000000193 -0.000000051 0.000000120 45 1 -0.000000244 -0.000000138 0.000000096 46 1 0.000000444 0.000000127 -0.000000342 47 1 0.000000439 -0.000000079 -0.000000567 48 1 0.000000527 0.000000189 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000362 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 0.000000038 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= 2.00D-11 DEPred=-1.22D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.41192686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 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2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22823 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00001 -0.00001 -0.88295 D7 -2.97946 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 0.00000 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0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.070590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973658 7.928234 6.666295 2 9 0 -2.012116 10.806891 2.820650 3 9 0 2.347902 9.408344 -0.072993 4 8 0 1.087450 8.426205 4.446907 5 7 0 1.127626 11.186053 5.097260 6 7 0 2.117656 10.906718 5.974744 7 7 0 2.737471 12.579330 4.591103 8 7 0 -0.487017 7.382619 6.488841 9 7 0 3.761088 4.252855 12.000377 10 6 0 3.055639 11.765387 5.631112 11 6 0 1.519838 12.182337 4.282831 12 6 0 -0.105023 10.428586 5.106134 13 6 0 -0.056475 9.192648 4.168621 14 6 0 -1.346587 8.331816 4.367055 15 6 0 -1.353554 7.107240 3.441419 16 6 0 -1.470730 7.876721 5.798010 17 6 0 -2.190371 7.235965 8.031284 18 6 0 -0.870753 7.018982 7.765143 19 6 0 2.981818 4.724066 11.286747 20 6 0 0.123777 6.437852 8.684451 21 6 0 -0.112269 6.381114 10.061840 22 6 0 0.818491 5.818565 10.917107 23 6 0 2.013417 5.306808 10.403162 24 6 0 2.264249 5.366883 9.030224 25 6 0 1.324748 5.928609 8.182379 26 6 0 0.058012 9.654070 2.719147 27 6 0 1.168237 9.311365 1.951933 28 6 0 1.265841 9.754700 0.644576 29 6 0 0.293951 10.539162 0.050139 30 6 0 -0.818776 10.888961 0.804429 31 6 0 -0.913279 10.444078 2.109449 32 1 0 4.001422 11.812006 6.152071 33 1 0 0.892635 12.581549 3.498838 34 1 0 0.947405 8.008145 5.317024 35 1 0 -2.208158 8.960421 4.132013 36 1 0 -2.740297 7.011914 8.932377 37 1 0 -1.024542 6.795725 10.475506 38 1 0 0.629819 5.780405 11.983602 39 1 0 3.192090 4.971435 8.633570 40 1 0 1.514468 5.970955 7.117136 41 1 0 1.950672 8.702562 2.383657 42 1 0 0.410652 10.865288 -0.976097 43 1 0 -1.614028 11.500614 0.395499 44 1 0 -0.926967 11.085914 4.822168 45 1 0 -0.255355 10.104979 6.135543 46 1 0 -0.463367 6.500798 3.615232 47 1 0 -2.237244 6.493070 3.627200 48 1 0 -1.365171 7.414065 2.394246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899001 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654703 4.233165 4.794042 0.000000 5 N 5.467704 3.896755 5.601861 2.835724 0.000000 6 N 5.938947 5.197431 6.234843 3.090073 1.352097 7 N 7.652196 5.369787 5.653381 4.471220 2.188382 8 N 2.551974 5.244730 7.429536 2.781638 4.360009 9 N 9.344392 12.670937 13.203879 9.034384 10.131998 10 C 7.221341 5.873632 6.212356 4.052930 2.082753 11 C 6.630973 4.062576 5.230098 3.784495 1.345254 12 C 4.112777 3.000592 5.820747 2.422003 1.446810 13 C 4.043152 2.871818 4.880455 1.404792 2.497625 14 C 2.845478 2.993375 5.875558 2.437175 3.847284 15 C 3.701161 3.808737 5.598835 2.951132 5.053195 16 C 1.736481 4.212323 7.169135 2.944774 4.265464 17 C 1.719293 6.319334 9.539102 5.000854 5.934711 18 C 2.540948 6.332375 8.803702 4.101892 5.336252 19 C 8.190420 11.559193 12.303984 8.004866 9.138110 20 C 3.986012 7.618051 9.511224 4.779016 6.034986 21 C 4.702218 8.696652 10.859623 6.095014 7.019389 22 C 6.074578 9.922114 11.662243 6.981089 7.923137 23 C 6.760693 10.195602 11.255412 6.787122 7.968860 24 C 6.291610 9.297300 9.960370 5.634811 7.114974 25 C 4.977279 7.980002 9.017016 4.499783 6.098977 26 C 5.267781 2.371651 3.619395 2.356385 3.024313 27 C 6.426006 3.620209 2.345494 2.648571 3.661856 28 C 7.587518 4.072764 1.343772 4.031681 4.679131 29 C 7.827371 3.614604 2.347897 4.942247 5.156251 30 C 6.911650 2.344343 3.604157 4.792339 4.722833 31 C 5.598168 1.358265 4.058460 3.679462 3.693622 32 H 7.999991 6.947752 6.874820 4.781471 3.124603 33 H 6.828935 3.470869 4.994498 4.266576 2.134850 34 H 4.147488 4.777408 5.742320 0.975443 3.190591 35 H 2.841476 2.273226 6.216139 3.353442 4.124633 36 H 2.455448 7.230857 10.617407 6.063935 6.862389 37 H 4.426253 8.698366 11.378488 6.592645 7.268585 38 H 6.772885 10.779846 12.707291 8.000716 8.768726 39 H 7.115426 9.743015 9.808316 5.821778 7.442377 40 H 4.917060 7.367691 8.013003 3.652495 5.605961 41 H 6.571879 4.508087 2.586707 2.253559 3.769452 42 H 8.859233 4.504276 2.586739 5.984660 6.123938 43 H 7.343934 2.553641 4.504882 5.758809 5.451805 44 H 4.190548 2.293791 6.123856 3.357491 2.075345 45 H 3.522653 3.816727 6.768174 2.733660 2.039458 46 H 4.200967 4.644612 5.473579 2.608431 5.165199 47 H 3.440655 4.394344 6.573721 3.932241 5.958818 48 H 4.593692 3.480176 4.883782 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412243 6.403478 0.000000 9 N 9.125952 11.192646 7.630128 0.000000 10 C 1.317273 1.358438 5.700418 9.874377 0.000000 11 C 2.201627 1.317294 5.650773 11.289836 2.085760 12 C 2.433803 3.601490 3.366855 10.030806 3.471660 13 C 3.305595 4.410696 2.974054 10.015575 4.294545 14 C 4.606057 5.896702 2.478268 10.049571 5.724233 15 C 5.736120 6.928350 3.180173 10.371250 6.777468 16 C 4.699854 6.424960 1.299644 8.886714 5.969723 17 C 6.021867 8.041767 2.302619 7.750646 7.334651 18 C 5.220211 7.349236 1.381459 6.858762 6.519125 19 C 8.196910 10.324559 6.490041 1.156965 9.031714 20 C 5.593641 7.829728 2.467054 5.385129 6.804507 21 C 6.492919 8.744590 3.729580 4.826003 7.658811 22 C 7.211385 9.455620 4.874439 3.504826 8.265063 23 C 7.140079 9.337765 5.087540 2.591577 8.097649 24 C 6.328287 8.482283 4.253385 3.507620 7.288423 25 C 5.503082 7.689287 2.874840 4.829184 6.600979 26 C 4.050947 4.386441 4.434765 11.359011 4.682197 27 C 4.430525 4.484117 5.200332 11.544809 4.808416 28 C 5.519368 5.071420 6.546352 12.862767 5.666726 29 C 6.209827 5.545578 7.213222 13.940835 6.346480 30 C 5.946016 5.462887 6.687081 13.797185 6.251087 31 C 4.933671 4.903660 5.360346 12.570259 5.468115 32 H 2.097514 2.150111 6.314980 9.560398 1.080776 33 H 3.230456 2.143937 6.154058 12.242195 3.145044 34 H 3.194339 4.962562 1.954995 8.166163 4.319741 35 H 5.088850 6.145446 3.317593 10.940942 6.150015 36 H 6.893242 8.935811 3.344482 7.700198 8.190649 37 H 6.857880 9.068021 4.065325 5.629714 8.050687 38 H 8.037358 10.262389 5.831536 3.484041 9.058629 39 H 6.591764 8.627183 4.893823 3.489341 7.429075 40 H 5.102024 7.179638 2.528536 5.643156 6.177291 41 H 4.216882 4.530033 4.953495 10.749828 4.598675 42 H 7.157498 6.272618 8.286139 14.944516 7.173656 43 H 6.738409 6.140217 7.440218 14.700172 7.020508 44 H 3.260410 3.963810 4.084819 10.963359 4.120343 45 H 2.509945 4.179081 2.754946 9.207358 3.738193 46 H 5.625043 6.938749 3.005960 9.654529 6.645530 47 H 6.629962 7.919562 3.470387 10.540808 7.734830 48 H 6.094971 6.952540 4.187822 11.337969 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892450 3.919368 2.561282 1.535069 0.000000 16 C 5.456885 2.975880 2.527190 1.506704 2.481804 17 C 7.230709 4.806039 4.827244 3.916559 4.667300 18 C 6.670956 4.391135 4.280519 3.673820 4.351491 19 C 10.335281 8.959360 8.936844 8.923738 9.274920 20 C 7.370370 5.364947 5.292836 4.938520 5.488166 21 C 8.349545 6.398524 6.529768 6.144864 6.774808 22 C 9.219712 7.474796 7.595529 7.342150 7.890777 23 C 9.218186 7.666740 7.632411 7.541544 7.940019 24 C 8.339202 6.828819 6.607376 6.601069 6.881285 25 C 7.372492 5.635363 5.354622 5.241005 5.571281 26 C 3.312729 2.514789 1.525448 2.537096 3.000091 27 C 3.714726 3.580273 2.535294 3.621693 3.665538 28 C 4.381191 4.715813 3.805695 4.765105 4.657533 29 C 4.703032 5.072918 4.347159 5.118545 5.098348 30 C 4.386481 4.384753 3.844005 4.416999 4.641242 31 C 3.696646 3.103811 2.557417 3.121889 3.619735 32 H 3.128811 4.457659 5.221268 6.625647 7.626155 33 H 1.080463 2.866003 3.582467 4.881408 5.917493 34 H 4.338330 2.647756 1.931231 2.503918 3.102247 35 H 4.929649 2.743646 2.164488 1.092105 2.154425 36 H 8.154772 5.767014 5.886584 4.952447 5.664164 37 H 8.592943 6.547774 6.816098 6.306858 7.048664 38 H 10.053793 8.333376 8.555018 8.272102 8.869225 39 H 8.586179 7.286581 6.950366 7.077775 7.223778 40 H 6.827487 5.151443 4.641219 4.617602 4.798707 41 H 3.987644 3.823208 2.730369 3.865648 3.818616 42 H 5.533646 6.119654 5.429922 6.168925 6.062162 43 H 5.039565 5.061266 4.689256 5.087834 5.352309 44 H 2.734938 1.090096 2.183881 2.822811 4.233001 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054641 4.216482 2.778103 2.167474 1.091062 47 H 6.849327 4.714011 3.512351 2.172934 1.092074 48 H 5.884424 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533553 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973415 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933051 3.762725 2.453573 2.418296 25 C 4.158732 3.753408 2.486609 3.719396 1.397761 26 C 3.869809 6.254699 5.767874 10.308121 6.777406 27 C 4.880026 7.248864 6.573119 10.557989 7.394239 28 C 6.129723 8.535390 7.921594 11.895700 8.771852 29 C 6.575767 8.987861 8.559760 12.934502 9.560390 30 C 5.868091 8.212983 7.964357 12.740858 9.099205 31 C 4.528527 6.855004 6.612108 11.494048 7.768912 32 H 6.749539 7.925270 7.022333 8.811549 7.094407 33 H 5.745180 7.656583 7.228627 11.258608 8.076307 34 H 2.469007 4.220084 3.205843 7.110669 3.805752 35 H 2.119847 4.263610 4.330989 9.801672 5.703153 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821473 2.743573 2.723887 4.582664 2.157449 38 H 6.860641 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779345 4.020169 2.684689 4.592767 2.146740 41 H 4.903653 7.155056 6.305178 9.805953 6.940206 42 H 7.639349 10.053368 9.635629 13.953597 10.630648 43 H 6.506939 8.764965 8.657316 13.625810 9.867028 44 H 3.398068 5.168822 5.020378 9.876361 6.133985 45 H 2.560507 3.945803 3.543682 8.122094 4.482018 46 H 2.769921 4.798388 4.201932 8.595244 5.103497 47 H 2.685973 4.466547 4.389357 9.435924 5.581510 48 H 3.436685 5.699901 5.408056 10.257143 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082730 9.042477 7.942113 6.732799 27 C 8.717606 9.627892 9.390105 8.176942 7.091261 28 C 10.097779 11.009913 10.750470 9.516767 8.453456 29 C 10.848435 11.859603 11.726857 10.548766 9.404949 30 C 10.320829 11.430478 11.459382 10.376035 9.145159 31 C 8.966037 10.097982 10.185420 9.152690 7.891686 32 H 7.855147 8.292042 8.021318 7.269192 6.775034 33 H 9.084504 10.038634 10.091962 9.193963 8.147631 34 H 5.126736 6.014300 5.856825 4.743227 3.560494 35 H 6.797678 8.066558 8.396302 7.543766 6.170799 36 H 2.929186 4.245963 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282472 9.078493 8.709049 7.443248 6.458465 42 H 11.925490 12.926099 12.765308 11.566968 10.444331 43 H 11.040956 12.202748 12.315636 11.279280 10.015944 44 H 7.088938 8.242564 8.555198 7.784530 6.554314 45 H 5.413266 6.510748 6.810458 6.097305 4.912059 46 H 6.457271 7.444862 7.323664 6.168289 4.937974 47 H 6.777363 7.933172 8.086346 7.122107 5.809996 48 H 7.837650 8.941653 8.944167 7.835805 6.553223 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649894 6.484475 7.252520 7.258347 33 H 3.142395 3.628081 4.034497 4.052566 3.612979 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759142 4.034346 4.986157 5.041297 4.089311 36 H 7.308608 8.324103 9.605189 10.027078 9.208001 37 H 8.336856 9.153579 10.518962 11.155269 10.503649 38 H 10.057951 10.648566 12.032168 12.851698 12.376175 39 H 8.168839 8.220416 9.508633 10.633630 10.601869 40 H 5.918523 6.160969 7.501505 8.502978 8.335532 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955991 4.024019 45 H 3.460243 4.489881 5.708542 6.125553 5.417828 46 H 3.319327 3.650750 4.733164 5.439835 5.223304 47 H 4.010571 4.727219 5.639670 5.964325 5.413312 48 H 2.673693 3.195863 3.932193 4.244262 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949109 4.921872 0.000000 35 H 2.822892 7.125381 4.809199 3.502664 0.000000 36 H 7.853031 8.730507 8.587338 5.259506 5.208007 37 H 9.127638 8.313572 9.264190 5.654067 6.806376 38 H 11.028595 9.041830 10.877310 7.036118 8.933872 39 H 9.453468 7.321631 9.463974 5.025903 8.083236 40 H 7.140009 6.421384 7.561661 2.777069 5.630791 41 H 3.363077 5.298600 4.172482 3.177011 4.518750 42 H 3.383904 8.037455 4.816939 6.932153 6.048097 43 H 2.131886 8.047880 4.133097 6.555889 4.557094 44 H 2.787649 5.156052 2.701681 3.637418 2.575944 45 H 4.093567 4.586324 3.795194 2.552120 3.022844 46 H 4.244911 7.387748 6.231197 2.675532 3.059591 47 H 4.434740 8.578287 6.847057 3.910620 2.518631 48 H 3.076735 7.890720 5.746364 3.774066 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317715 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472453 0.000000 41 H 8.230991 8.829832 10.121394 7.384027 5.482497 42 H 11.088500 12.237660 13.923286 11.611185 9.522255 43 H 9.710571 11.139569 13.116393 11.558320 9.249055 44 H 6.064607 7.097568 9.047549 8.299414 6.114760 45 H 4.854304 5.511631 7.327023 6.669204 4.602820 46 H 5.806692 6.889503 8.470162 6.394141 4.056587 47 H 5.354173 6.961432 8.863261 7.540344 5.150495 48 H 6.693269 8.112036 9.929984 8.103347 5.716693 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461783 5.954643 4.498825 0.000000 45 H 4.572743 7.183110 6.061509 1.771511 0.000000 46 H 3.491723 6.394763 6.057133 4.763917 4.402880 47 H 4.895599 6.878807 5.992310 4.923311 4.823438 48 H 3.557408 5.140399 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724190 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4994481927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000049 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1608 128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 858 39. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000148 -0.000000475 -0.000000453 2 9 0.000000005 0.000000055 -0.000000075 3 9 0.000000654 0.000000842 0.000000347 4 8 0.000000225 0.000000167 0.000000080 5 7 -0.000000396 0.000000204 0.000000332 6 7 -0.000000162 0.000000126 0.000000432 7 7 -0.000000359 0.000000294 0.000000700 8 7 -0.000000115 -0.000000191 -0.000000452 9 7 -0.000000497 -0.000000358 -0.000000118 10 6 -0.000000284 0.000000337 0.000000923 11 6 -0.000000382 0.000000185 0.000000625 12 6 -0.000000096 0.000000010 0.000000105 13 6 0.000000027 0.000000082 0.000000222 14 6 0.000000210 -0.000000047 -0.000000237 15 6 0.000000304 0.000000036 -0.000000382 16 6 0.000000084 -0.000000267 -0.000000195 17 6 -0.000000320 -0.000000422 -0.000000486 18 6 -0.000000123 -0.000000434 -0.000000380 19 6 -0.000000285 -0.000000366 -0.000000027 20 6 -0.000000188 -0.000000388 -0.000000176 21 6 -0.000000353 -0.000000611 -0.000000187 22 6 -0.000000535 -0.000000508 -0.000000327 23 6 -0.000000272 -0.000000428 -0.000000075 24 6 -0.000000172 -0.000000180 -0.000000120 25 6 0.000000076 -0.000000223 -0.000000258 26 6 0.000000271 0.000000272 0.000000114 27 6 0.000000451 0.000000451 0.000000189 28 6 0.000000439 0.000000700 0.000000307 29 6 0.000000484 0.000000590 0.000000184 30 6 0.000000384 0.000000388 0.000000136 31 6 0.000000304 0.000000296 -0.000000066 32 1 -0.000000422 0.000000340 0.000000871 33 1 -0.000000139 0.000000303 0.000000558 34 1 0.000000110 0.000000138 -0.000000046 35 1 0.000000085 -0.000000128 -0.000000256 36 1 -0.000000294 -0.000000723 -0.000000612 37 1 -0.000000449 -0.000000759 -0.000000356 38 1 -0.000000580 -0.000000722 -0.000000255 39 1 0.000000018 -0.000000069 -0.000000055 40 1 0.000000087 -0.000000072 -0.000000116 41 1 0.000000391 0.000000553 0.000000276 42 1 0.000000598 0.000000735 0.000000308 43 1 0.000000323 0.000000360 0.000000098 44 1 -0.000000170 -0.000000107 0.000000124 45 1 -0.000000332 -0.000000138 0.000000094 46 1 0.000000503 0.000000120 -0.000000335 47 1 0.000000501 -0.000000078 -0.000000590 48 1 0.000000539 0.000000110 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000923 RMS 0.000000364 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 0.000000053 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.46D-11 DEPred=-1.07D-11 R=-3.23D+00 Trust test=-3.23D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.43890341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 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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 0.000027 0.000004 NO Predicted change in Energy=-1.291861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928278 6.666316 2 9 0 -2.012118 10.806880 2.820637 3 9 0 2.347911 9.408329 -0.072987 4 8 0 1.087454 8.426216 4.446917 5 7 0 1.127622 11.186071 5.097249 6 7 0 2.117658 10.906742 5.974729 7 7 0 2.737457 12.579355 4.591082 8 7 0 -0.487017 7.382624 6.488849 9 7 0 3.761075 4.252797 12.000360 10 6 0 3.055635 11.765416 5.631091 11 6 0 1.519825 12.182356 4.282817 12 6 0 -0.105024 10.428599 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346584 8.331823 4.367063 15 6 0 -1.353549 7.107239 3.441437 16 6 0 -1.470726 7.876738 5.798022 17 6 0 -2.190364 7.236003 8.031302 18 6 0 -0.870750 7.018997 7.765154 19 6 0 2.981809 4.724022 11.286736 20 6 0 0.123777 6.437853 8.684457 21 6 0 -0.112282 6.381073 10.061842 22 6 0 0.818474 5.818511 10.917103 23 6 0 2.013411 5.306780 10.403156 24 6 0 2.264257 5.366895 9.030222 25 6 0 1.324759 5.928635 8.182383 26 6 0 0.058015 9.654068 2.719147 27 6 0 1.168243 9.311361 1.951939 28 6 0 1.265848 9.754687 0.644578 29 6 0 0.293955 10.539138 0.050132 30 6 0 -0.818775 10.888940 0.804417 31 6 0 -0.913278 10.444067 2.109441 32 1 0 4.001420 11.812041 6.152046 33 1 0 0.892617 12.581564 3.498826 34 1 0 0.947408 8.008157 5.317033 35 1 0 -2.208155 8.960424 4.132017 36 1 0 -2.740289 7.011965 8.932399 37 1 0 -1.024564 6.795661 10.475511 38 1 0 0.629791 5.780317 11.983595 39 1 0 3.192106 4.971468 8.633568 40 1 0 1.514490 5.971011 7.117144 41 1 0 1.950680 8.702566 2.383669 42 1 0 0.410657 10.865257 -0.976106 43 1 0 -1.614029 11.500585 0.395482 44 1 0 -0.926970 11.085922 4.822158 45 1 0 -0.255356 10.104999 6.135540 46 1 0 -0.463360 6.500801 3.615254 47 1 0 -2.237236 6.493068 3.627223 48 1 0 -1.365166 7.414055 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794041 0.000000 5 N 5.467687 3.896757 5.601858 2.835726 0.000000 6 N 5.938934 5.197434 6.234831 3.090071 1.352097 7 N 7.652179 5.369787 5.653379 4.471225 2.188382 8 N 2.551974 5.244735 7.429535 2.781641 4.360024 9 N 9.344393 12.670954 13.203872 9.034389 10.132043 10 C 7.221328 5.873633 6.212346 4.052932 2.082753 11 C 6.630954 4.062576 5.230103 3.784502 1.345253 12 C 4.112760 3.000596 5.820746 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847285 15 C 3.701172 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944775 4.265464 17 C 1.719293 6.319333 9.539101 5.000851 5.934706 18 C 2.540949 6.332379 8.803700 4.101893 5.336264 19 C 8.190422 11.559208 12.303977 8.004870 9.138152 20 C 3.986014 7.618059 9.511221 4.779018 6.035010 21 C 4.702219 8.696677 10.859631 6.095028 7.019440 22 C 6.074579 9.922139 11.662249 6.981102 7.923192 23 C 6.760695 10.195616 11.255406 6.787125 7.968898 24 C 6.291613 9.297299 9.960352 5.634803 7.114986 25 C 4.977282 7.979997 9.016998 4.499771 6.098979 26 C 5.267777 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827370 3.614604 2.347897 4.942246 5.156250 30 C 6.911646 2.344343 3.604156 4.792339 4.722833 31 C 5.598163 1.358265 4.058460 3.679462 3.693622 32 H 7.999979 6.947753 6.874806 4.781472 3.124604 33 H 6.828914 3.470868 4.994512 4.266585 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190598 35 H 2.841474 2.273224 6.216142 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063932 6.862380 37 H 4.426254 8.698405 11.378508 6.592669 7.268652 38 H 6.772885 10.779880 12.707304 8.000735 8.768795 39 H 7.115429 9.743005 9.808287 5.821760 7.442374 40 H 4.917065 7.367670 8.012973 3.652466 5.605934 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859231 4.504276 2.586739 5.984659 6.123937 43 H 7.343929 2.553640 4.504882 5.758808 5.451806 44 H 4.190528 2.293795 6.123855 3.357491 2.075344 45 H 3.522634 3.816731 6.768173 2.733661 2.039459 46 H 4.200978 4.644608 5.473581 2.608431 5.165200 47 H 3.440671 4.394341 6.573726 3.932242 5.958819 48 H 4.593701 3.480173 4.883788 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403496 0.000000 9 N 9.126008 11.192710 7.630128 0.000000 10 C 1.317273 1.358438 5.700438 9.874445 0.000000 11 C 2.201627 1.317294 5.650789 11.289888 2.085760 12 C 2.433804 3.601489 3.366867 10.030836 3.471661 13 C 3.305593 4.410697 2.974058 10.015585 4.294545 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736119 6.928353 3.180163 10.371228 6.777470 16 C 4.699857 6.424961 1.299644 8.886714 5.969726 17 C 6.021866 8.041763 2.302618 7.750649 7.334650 18 C 5.220226 7.349250 1.381460 6.858763 6.519142 19 C 8.196963 10.324618 6.490041 1.156965 9.031776 20 C 5.593671 7.829757 2.467054 5.385130 6.804540 21 C 6.492981 8.744651 3.729586 4.826003 7.658877 22 C 7.211452 9.455689 4.874443 3.504826 8.265137 23 C 7.140127 9.337816 5.087541 2.591577 8.097704 24 C 6.328304 8.482303 4.253381 3.507619 7.288446 25 C 5.503088 7.689294 2.874834 4.829184 6.600987 26 C 4.050942 4.386440 4.434768 11.359018 4.682193 27 C 4.430515 4.484116 5.200333 11.544809 4.808409 28 C 5.519359 5.071418 6.546351 12.862765 5.666717 29 C 6.209820 5.545576 7.213222 13.940837 6.346474 30 C 5.946013 5.462886 6.687082 13.797193 6.251083 31 C 4.933669 4.903659 5.360349 12.570270 5.468113 32 H 2.097515 2.150112 6.315001 9.560476 1.080776 33 H 3.230456 2.143937 6.154072 12.242242 3.145044 34 H 3.194345 4.962573 1.954998 8.166168 4.319751 35 H 5.088850 6.145444 3.317593 10.940945 6.150015 36 H 6.893239 8.935802 3.344482 7.700203 8.190644 37 H 6.857958 9.068100 4.065336 5.629712 8.050770 38 H 8.037441 10.262476 5.831542 3.484041 9.058721 39 H 6.591763 8.627186 4.893816 3.489341 7.429079 40 H 5.101996 7.179614 2.528524 5.643155 6.177266 41 H 4.216868 4.530031 4.953495 10.749824 4.598665 42 H 7.157491 6.272616 8.286139 14.944517 7.173650 43 H 6.738407 6.140215 7.440220 14.700182 7.020506 44 H 3.260412 3.963807 4.084830 10.963391 4.120343 45 H 2.509950 4.179082 2.754962 9.207393 3.738197 46 H 5.625041 6.938753 3.005947 9.654500 6.645532 47 H 6.629962 7.919564 3.470372 10.540777 7.734832 48 H 6.094971 6.952544 4.187814 11.337947 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975879 2.527190 1.506703 2.481804 17 C 7.230702 4.806033 4.827241 3.916559 4.667301 18 C 6.670966 4.391143 4.280521 3.673819 4.351484 19 C 10.335328 8.959388 8.936853 8.923736 9.274899 20 C 7.370394 5.364964 5.292841 4.938519 5.488153 21 C 8.349598 6.398563 6.529787 6.144870 6.774793 22 C 9.219771 7.474837 7.595548 7.342154 7.890759 23 C 9.218228 7.666766 7.632420 7.541543 7.940000 24 C 8.339217 6.828825 6.607371 6.601062 6.881267 25 C 7.372495 5.635361 5.354613 5.240997 5.571266 26 C 3.312732 2.514789 1.525449 2.537096 3.000092 27 C 3.714729 3.580271 2.535294 3.621695 3.665541 28 C 4.381194 4.715812 3.805695 4.765106 4.657536 29 C 4.703035 5.072919 4.347160 5.118545 5.098348 30 C 4.386483 4.384754 3.844005 4.416998 4.641241 31 C 3.696647 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582472 4.881409 5.917498 34 H 4.338340 2.647760 1.931231 2.503917 3.102244 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154761 5.767006 5.886580 4.952446 5.664167 37 H 8.593012 6.547829 6.816128 6.306871 7.048653 38 H 10.053867 8.333428 8.555044 8.272109 8.869206 39 H 8.586178 7.286575 6.950352 7.077764 7.223760 40 H 6.827462 5.151418 4.641194 4.617588 4.798696 41 H 3.987647 3.823205 2.730369 3.865650 3.818622 42 H 5.533649 6.119655 5.429922 6.168925 6.062162 43 H 5.039566 5.061269 4.689257 5.087833 5.352306 44 H 2.734934 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054645 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714011 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718320 3.028601 2.501399 3.717470 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540445 4.933057 3.762726 2.453573 2.418297 25 C 4.158728 3.753414 2.486609 3.719397 1.397762 26 C 3.869809 6.254697 5.767875 10.308127 6.777410 27 C 4.880026 7.248863 6.573119 10.557989 7.394238 28 C 6.129724 8.535389 7.921594 11.895698 8.771851 29 C 6.575767 8.987860 8.559760 12.934504 9.560391 30 C 5.868090 8.212981 7.964359 12.740865 9.099209 31 C 4.528527 6.855003 6.612110 11.494057 7.768917 32 H 6.749543 7.925271 7.022352 8.811621 7.094443 33 H 5.745179 7.656575 7.228635 11.258651 8.076328 34 H 2.469007 4.220082 3.205843 7.110674 3.805755 35 H 2.119846 4.263610 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204016 6.596968 2.931544 37 H 4.821483 2.743565 2.723889 4.582662 2.157449 38 H 6.860647 5.068818 4.645557 2.670836 3.401870 39 H 6.182468 5.870419 4.631772 2.672967 3.401105 40 H 3.779338 4.020178 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805949 6.940204 42 H 7.639349 10.053367 9.635629 13.953597 10.630648 43 H 6.506938 8.764963 8.657318 13.625819 9.867033 44 H 3.398065 5.168815 5.020385 9.876391 6.134002 45 H 2.560506 3.945796 3.543693 8.122128 4.482040 46 H 2.769921 4.798389 4.201924 8.595217 5.103480 47 H 2.685972 4.466549 4.389346 9.435894 5.581491 48 H 3.436685 5.699902 5.408051 10.257123 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040937 9.082746 9.042482 7.942104 6.732788 27 C 8.717618 9.627903 9.390104 8.176928 7.091246 28 C 10.097790 11.009923 10.750469 9.516752 8.453440 29 C 10.848450 11.859617 11.726859 10.548754 9.404935 30 C 10.320848 11.430496 11.459388 10.376026 9.145148 31 C 8.966058 10.098002 10.185428 9.152684 7.891677 32 H 7.855219 8.292124 8.021380 7.269219 6.775046 33 H 9.084552 10.038686 10.091999 9.193976 8.147633 34 H 5.126749 6.014313 5.856829 4.743220 3.560483 35 H 6.797688 8.066567 8.396304 7.543761 6.170793 36 H 2.929178 4.245960 5.260080 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282480 9.078500 8.709045 7.443232 6.458449 42 H 11.925505 12.926112 12.765308 11.566954 10.444316 43 H 11.040976 12.202768 12.315644 11.279273 10.015934 44 H 7.088978 8.242606 8.555225 7.784537 6.554312 45 H 5.413311 6.510794 6.810489 6.097316 4.912061 46 H 6.457251 7.444838 7.323639 6.168267 4.937956 47 H 6.777337 7.933142 8.086319 7.122086 5.809981 48 H 7.837638 8.941638 8.944149 7.835787 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649884 6.484463 7.252512 7.258342 33 H 3.142402 3.628093 4.034510 4.052578 3.612987 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308605 8.324101 9.605188 10.027076 9.207998 37 H 8.336885 9.153602 10.518986 11.155297 10.503682 38 H 10.057975 10.648584 12.032186 12.851720 12.376202 39 H 8.168821 8.220393 9.508607 10.633607 10.601850 40 H 5.918497 6.160939 7.501476 8.502950 8.335506 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650753 4.733165 5.439834 5.223302 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673697 3.195870 3.932198 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949118 4.921883 0.000000 35 H 2.822892 7.125382 4.809197 3.502664 0.000000 36 H 7.853028 8.730506 8.587325 5.259503 5.208006 37 H 9.127671 8.313660 9.264254 5.654088 6.806395 38 H 11.028624 9.041933 10.877378 7.036135 8.933885 39 H 9.453452 7.321638 9.463973 5.025888 8.083226 40 H 7.139985 6.421361 7.561638 2.777039 5.630778 41 H 3.363077 5.298587 4.172493 3.177008 4.518752 42 H 3.383904 8.037445 4.816950 6.932151 6.048097 43 H 2.131886 8.047876 4.133102 6.555889 4.557093 44 H 2.787651 5.156053 2.701675 3.637421 2.575941 45 H 4.093569 4.586329 3.795192 2.552125 3.022843 46 H 4.244908 7.387749 6.231204 2.675526 3.059591 47 H 4.434740 8.578289 6.847061 3.910615 2.518632 48 H 3.076735 7.890721 5.746372 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317691 0.000000 38 H 4.710009 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741506 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829851 10.121406 7.384000 5.482467 42 H 11.088498 12.237688 13.923307 11.611160 9.522226 43 H 9.710567 11.139604 13.116423 11.558302 9.249030 44 H 6.064597 7.097625 9.047604 8.299409 6.114737 45 H 4.854293 5.511692 7.327080 6.669204 4.602799 46 H 5.806696 6.889486 8.470136 6.394119 4.056575 47 H 5.354177 6.961407 8.863228 7.540325 5.150489 48 H 6.693272 8.112030 9.929969 8.103327 5.716679 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954645 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491728 6.394761 6.057129 4.763915 4.402880 47 H 4.895605 6.878808 5.992308 4.923309 4.823437 48 H 3.557417 5.140400 4.555960 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988175263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000054 0.000004 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3096 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000000551 -0.000000584 2 9 0.000000183 0.000000046 -0.000000059 3 9 0.000000655 0.000000850 0.000000359 4 8 0.000000107 0.000000206 0.000000076 5 7 -0.000000060 -0.000000039 0.000000634 6 7 -0.000000516 0.000000257 0.000000500 7 7 -0.000000128 0.000000544 0.000000912 8 7 0.000000022 -0.000000204 0.000000077 9 7 -0.000000204 -0.000000417 0.000000147 10 6 -0.000000539 0.000000122 0.000000529 11 6 -0.000000233 0.000000190 0.000000557 12 6 -0.000000131 0.000000013 0.000000199 13 6 0.000000043 0.000000147 -0.000000144 14 6 0.000000166 -0.000000007 -0.000000275 15 6 0.000000479 0.000000057 -0.000000363 16 6 0.000000041 -0.000000269 -0.000000414 17 6 0.000000008 -0.000000724 -0.000000530 18 6 -0.000000112 -0.000000361 -0.000000293 19 6 -0.000000758 -0.000000215 -0.000000424 20 6 -0.000000216 -0.000000389 -0.000000344 21 6 -0.000000370 -0.000000508 -0.000000462 22 6 -0.000000147 -0.000000622 -0.000000211 23 6 -0.000000219 -0.000000388 -0.000000151 24 6 -0.000000187 -0.000000266 0.000000040 25 6 -0.000000212 -0.000000242 -0.000000038 26 6 0.000000260 0.000000274 0.000000065 27 6 0.000000328 0.000000498 0.000000215 28 6 0.000000540 0.000000598 0.000000293 29 6 0.000000537 0.000000641 0.000000212 30 6 0.000000318 0.000000435 0.000000119 31 6 0.000000141 0.000000215 0.000000177 32 1 -0.000000490 0.000000324 0.000000835 33 1 -0.000000245 0.000000324 0.000000448 34 1 0.000000049 0.000000033 0.000000083 35 1 0.000000165 -0.000000115 -0.000000311 36 1 -0.000000299 -0.000000741 -0.000000567 37 1 -0.000000471 -0.000000624 -0.000000374 38 1 -0.000000530 -0.000000619 -0.000000294 39 1 -0.000000145 -0.000000074 -0.000000009 40 1 0.000000006 -0.000000125 -0.000000138 41 1 0.000000380 0.000000505 0.000000196 42 1 0.000000605 0.000000760 0.000000246 43 1 0.000000361 0.000000383 0.000000071 44 1 -0.000000231 -0.000000041 0.000000115 45 1 -0.000000223 -0.000000138 0.000000103 46 1 0.000000451 0.000000122 -0.000000334 47 1 0.000000450 -0.000000067 -0.000000564 48 1 0.000000524 0.000000201 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000912 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000107 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= -5.78D-11 DEPred=-1.29D-11 R= 4.47D+00 Trust test= 4.47D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.09758237D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15080 0.84920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00040 D98 -3.13528 -0.00000 -0.00000 0.00000 -0.00000 -3.13528 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 -0.00000 0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.259659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928266 6.666309 2 9 0 -2.012120 10.806878 2.820640 3 9 0 2.347913 9.408343 -0.072987 4 8 0 1.087455 8.426216 4.446915 5 7 0 1.127618 11.186069 5.097254 6 7 0 2.117650 10.906742 5.974738 7 7 0 2.737452 12.579358 4.591096 8 7 0 -0.487014 7.382620 6.488845 9 7 0 3.761074 4.252804 12.000364 10 6 0 3.055626 11.765418 5.631106 11 6 0 1.519822 12.182355 4.282824 12 6 0 -0.105027 10.428595 5.106129 13 6 0 -0.056472 9.192653 4.168623 14 6 0 -1.346581 8.331817 4.367059 15 6 0 -1.353542 7.107235 3.441430 16 6 0 -1.470725 7.876730 5.798016 17 6 0 -2.190363 7.235993 8.031296 18 6 0 -0.870748 7.018993 7.765149 19 6 0 2.981808 4.724027 11.286738 20 6 0 0.123778 6.437851 8.684454 21 6 0 -0.112263 6.381114 10.061844 22 6 0 0.818493 5.818553 10.917107 23 6 0 2.013411 5.306783 10.403157 24 6 0 2.264240 5.366856 9.030218 25 6 0 1.324742 5.928595 8.182377 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168244 9.311367 1.951938 28 6 0 1.265848 9.754696 0.644578 29 6 0 0.293955 10.539148 0.050134 30 6 0 -0.818776 10.888945 0.804420 31 6 0 -0.913279 10.444068 2.109442 32 1 0 4.001409 11.812045 6.152065 33 1 0 0.892616 12.581562 3.498830 34 1 0 0.947409 8.008155 5.317031 35 1 0 -2.208154 8.960417 4.132012 36 1 0 -2.740287 7.011952 8.932393 37 1 0 -1.024530 6.795734 10.475513 38 1 0 0.629824 5.780392 11.983603 39 1 0 3.192074 4.971398 8.633561 40 1 0 1.514459 5.970940 7.117134 41 1 0 1.950682 8.702572 2.383666 42 1 0 0.410656 10.865269 -0.976103 43 1 0 -1.614031 11.500590 0.395486 44 1 0 -0.926974 11.085918 4.822158 45 1 0 -0.255360 10.104993 6.135540 46 1 0 -0.463353 6.500798 3.615249 47 1 0 -2.237230 6.493063 3.627212 48 1 0 -1.365157 7.414054 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233165 4.794042 0.000000 5 N 5.467686 3.896756 5.601859 2.835725 0.000000 6 N 5.938931 5.197433 6.234837 3.090073 1.352096 7 N 7.652177 5.369789 5.653384 4.471226 2.188382 8 N 2.551974 5.244732 7.429536 2.781641 4.360021 9 N 9.344391 12.670951 13.203879 9.034390 10.132037 10 C 7.221325 5.873633 6.212354 4.052934 2.082753 11 C 6.630954 4.062578 5.230103 3.784501 1.345254 12 C 4.112759 3.000594 5.820746 2.422003 1.446810 13 C 4.043146 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701173 3.808735 5.598838 2.951132 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265463 17 C 1.719293 6.319330 9.539101 5.000851 5.934703 18 C 2.540948 6.332376 8.803701 4.101892 5.336259 19 C 8.190420 11.559205 12.303983 8.004871 9.138146 20 C 3.986013 7.618056 9.511223 4.779017 6.035003 21 C 4.702219 8.696659 10.859621 6.095014 7.019405 22 C 6.074578 9.922123 11.662242 6.981091 7.923160 23 C 6.760693 10.195612 11.255411 6.787126 7.968892 24 C 6.291610 9.297308 9.960369 5.634818 7.115009 25 C 4.977279 7.980007 9.017015 4.499788 6.099006 26 C 5.267776 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661853 28 C 7.587517 4.072764 1.343772 4.031681 4.679130 29 C 7.827368 3.614604 2.347897 4.942247 5.156250 30 C 6.911644 2.344343 3.604156 4.792339 4.722833 31 C 5.598161 1.358265 4.058460 3.679462 3.693622 32 H 7.999975 6.947754 6.874817 4.781475 3.124604 33 H 6.828915 3.470870 4.994506 4.266582 2.134850 34 H 4.147484 4.777408 5.742319 0.975443 3.190597 35 H 2.841475 2.273223 6.216140 3.353442 4.124633 36 H 2.455448 7.230852 10.617407 6.063931 6.862378 37 H 4.426254 8.698373 11.378486 6.592644 7.268593 38 H 6.772886 10.779857 12.707290 8.000717 8.768748 39 H 7.115426 9.743024 9.808316 5.821786 7.442418 40 H 4.917060 7.367694 8.013003 3.652504 5.605991 41 H 6.571879 4.508087 2.586707 2.253559 3.769449 42 H 8.859230 4.504276 2.586739 5.984660 6.123937 43 H 7.343928 2.553641 4.504882 5.758809 5.451806 44 H 4.190528 2.293792 6.123854 3.357491 2.075345 45 H 3.522633 3.816728 6.768173 2.733660 2.039459 46 H 4.200978 4.644610 5.473583 2.608431 5.165200 47 H 3.440673 4.394340 6.573724 3.932241 5.958819 48 H 4.593703 3.480175 4.883785 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403493 0.000000 9 N 9.126001 11.192701 7.630127 0.000000 10 C 1.317273 1.358438 5.700433 9.874436 0.000000 11 C 2.201627 1.317294 5.650786 11.289881 2.085760 12 C 2.433803 3.601489 3.366866 10.030833 3.471661 13 C 3.305595 4.410699 2.974057 10.015585 4.294547 14 C 4.606058 5.896704 2.478267 10.049569 5.724235 15 C 5.736120 6.928354 3.180164 10.371231 6.777471 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021860 8.041758 2.302619 7.750646 7.334644 18 C 5.220219 7.349244 1.381459 6.858762 6.519134 19 C 8.196955 10.324609 6.490040 1.156965 9.031767 20 C 5.593663 7.829749 2.467054 5.385129 6.804531 21 C 6.492939 8.744609 3.729581 4.826003 7.658831 22 C 7.211414 9.455649 4.874439 3.504826 8.265094 23 C 7.140119 9.337807 5.087540 2.591577 8.097695 24 C 6.328331 8.482329 4.253384 3.507619 7.288474 25 C 5.503119 7.689323 2.874839 4.829183 6.601019 26 C 4.050945 4.386443 4.434768 11.359018 4.682197 27 C 4.430521 4.484120 5.200334 11.544812 4.808415 28 C 5.519364 5.071423 6.546352 12.862770 5.666724 29 C 6.209824 5.545581 7.213222 13.940840 6.346480 30 C 5.946015 5.462890 6.687082 13.797193 6.251087 31 C 4.933671 4.903662 5.360348 12.570269 5.468116 32 H 2.097515 2.150112 6.314996 9.560465 1.080776 33 H 3.230456 2.143937 6.154069 12.242236 3.145044 34 H 3.194346 4.962573 1.954997 8.166169 4.319751 35 H 5.088851 6.145446 3.317594 10.940945 6.150016 36 H 6.893233 8.935798 3.344482 7.700197 8.190638 37 H 6.857890 9.068030 4.065327 5.629713 8.050697 38 H 8.037384 10.262416 5.831537 3.484041 9.058657 39 H 6.591816 8.627239 4.893822 3.489341 7.429136 40 H 5.102063 7.179678 2.528534 5.643156 6.177334 41 H 4.216875 4.530036 4.953496 10.749829 4.598673 42 H 7.157495 6.272621 8.286139 14.944520 7.173656 43 H 6.738409 6.140219 7.440220 14.700182 7.020509 44 H 3.260410 3.963807 4.084829 10.963388 4.120342 45 H 2.509947 4.179081 2.754960 9.207389 3.738195 46 H 5.625043 6.938755 3.005948 9.654503 6.645534 47 H 6.629963 7.919565 3.470376 10.540782 7.734833 48 H 6.094970 6.952544 4.187814 11.337949 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552041 0.000000 14 C 4.801043 2.546402 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230699 4.806031 4.827241 3.916559 4.667303 18 C 6.670962 4.391140 4.280520 3.673819 4.351486 19 C 10.335322 8.959385 8.936852 8.923736 9.274902 20 C 7.370387 5.364960 5.292840 4.938519 5.488156 21 C 8.349561 6.398536 6.529772 6.144865 6.774799 22 C 9.219737 7.474814 7.595535 7.342150 7.890765 23 C 9.218221 7.666762 7.632419 7.541542 7.940003 24 C 8.339240 6.828843 6.607384 6.601066 6.881265 25 C 7.372522 5.635383 5.354629 5.241002 5.571264 26 C 3.312733 2.514788 1.525449 2.537096 3.000092 27 C 3.714730 3.580272 2.535294 3.621695 3.665540 28 C 4.381195 4.715812 3.805695 4.765106 4.657535 29 C 4.703036 5.072918 4.347159 5.118545 5.098348 30 C 4.386485 4.384753 3.844005 4.416998 4.641241 31 C 3.696649 3.103811 2.557417 3.121888 3.619734 32 H 3.128812 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881410 5.917497 34 H 4.338339 2.647760 1.931231 2.503916 3.102243 35 H 4.929649 2.743647 2.164489 1.092105 2.154425 36 H 8.154759 5.767004 5.886580 4.952447 5.664169 37 H 8.592951 6.547782 6.816100 6.306860 7.048660 38 H 10.053816 8.333393 8.555024 8.272103 8.869214 39 H 8.586224 7.286608 6.950375 7.077772 7.223756 40 H 6.827520 5.151463 4.641226 4.617598 4.798687 41 H 3.987648 3.823206 2.730369 3.865650 3.818620 42 H 5.533650 6.119654 5.429922 6.168925 6.062162 43 H 5.039568 5.061267 4.689256 5.087833 5.352307 44 H 2.734935 1.090096 2.183881 2.822810 4.233000 45 H 3.301403 1.089498 2.177311 2.731748 4.177414 46 H 6.054646 4.216482 2.778104 2.167474 1.091062 47 H 6.849329 4.714011 3.512352 2.172934 1.092074 48 H 5.884428 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397761 26 C 3.869809 6.254697 5.767874 10.308128 6.777409 27 C 4.880026 7.248863 6.573119 10.557992 7.394239 28 C 6.129724 8.535389 7.921594 11.895702 8.771852 29 C 6.575767 8.987859 8.559760 12.934506 9.560391 30 C 5.868089 8.212980 7.964357 12.740865 9.099207 31 C 4.528526 6.855001 6.612108 11.494057 7.768915 32 H 6.749541 7.925263 7.022344 8.811609 7.094433 33 H 5.745179 7.656573 7.228631 11.258645 8.076322 34 H 2.469006 4.220081 3.205842 7.110674 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821475 2.743572 2.723888 4.582663 2.157449 38 H 6.860642 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592767 2.146740 41 H 4.903654 7.155056 6.305178 9.805953 6.940206 42 H 7.639349 10.053367 9.635628 13.953600 10.630649 43 H 6.506937 8.764961 8.657316 13.625818 9.867031 44 H 3.398066 5.168814 5.020382 9.876387 6.133998 45 H 2.560505 3.945793 3.543688 8.122124 4.482035 46 H 2.769921 4.798391 4.201925 8.595220 5.103482 47 H 2.685974 4.466554 4.389351 9.435899 5.581497 48 H 3.436685 5.699904 5.408052 10.257125 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042482 7.942118 6.732803 27 C 8.717606 9.627893 9.390107 8.176944 7.091263 28 C 10.097779 11.009914 10.750472 9.516768 8.453457 29 C 10.848437 11.859606 11.726860 10.548769 9.404950 30 C 10.320833 11.430483 11.459387 10.376039 9.145162 31 C 8.966042 10.097989 10.185427 9.152696 7.891690 32 H 7.855169 8.292077 8.021369 7.269249 6.775079 33 H 9.084519 10.038656 10.091993 9.193997 8.147657 34 H 5.126736 6.014302 5.856830 4.743233 3.560500 35 H 6.797681 8.066562 8.396304 7.543766 6.170799 36 H 2.929185 4.245963 5.260075 5.268889 4.273248 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078492 8.709050 7.443249 6.458467 42 H 11.925492 12.926102 12.765310 11.566969 10.444332 43 H 11.040961 12.202755 12.315643 11.279285 10.015947 44 H 7.088952 8.242583 8.555221 7.784554 6.554332 45 H 5.413281 6.510768 6.810484 6.097334 4.912083 46 H 6.457258 7.444845 7.323642 6.168264 4.937952 47 H 6.777353 7.933157 8.086324 7.122082 5.809974 48 H 7.837642 8.941642 8.944150 7.835786 6.553206 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649892 6.484473 7.252519 7.258347 33 H 3.142400 3.628089 4.034505 4.052574 3.612985 34 H 3.201414 3.615381 4.998362 5.879891 5.637554 35 H 2.759142 4.034347 4.986157 5.041296 4.089310 36 H 7.308605 8.324102 9.605188 10.027076 9.207997 37 H 8.336858 9.153579 10.518963 11.155271 10.503654 38 H 10.057956 10.648567 12.032169 12.851701 12.376181 39 H 8.168845 8.220420 9.508635 10.633633 10.601874 40 H 5.918527 6.160971 7.501506 8.502978 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955990 4.024019 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010572 4.727222 5.639672 5.964325 5.413311 48 H 2.673694 3.195866 3.932195 4.244262 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949119 4.921880 0.000000 35 H 2.822890 7.125382 4.809198 3.502664 0.000000 36 H 7.853027 8.730497 8.587324 5.259503 5.208007 37 H 9.127643 8.313582 9.264197 5.654065 6.806381 38 H 11.028603 9.041862 10.877331 7.036119 8.933877 39 H 9.453474 7.321701 9.464014 5.025912 8.083235 40 H 7.140012 6.421432 7.561689 2.777078 5.630788 41 H 3.363076 5.298597 4.172489 3.177011 4.518751 42 H 3.383904 8.037454 4.816946 6.932152 6.048096 43 H 2.131886 8.047880 4.133102 6.555889 4.557092 44 H 2.787649 5.156052 2.701677 3.637421 2.575943 45 H 4.093568 4.586326 3.795192 2.552125 3.022844 46 H 4.244911 7.387752 6.231204 2.675526 3.059591 47 H 4.434739 8.578290 6.847060 3.910616 2.518631 48 H 3.076734 7.890722 5.746369 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829830 10.121392 7.384030 5.482501 42 H 11.088498 12.237662 13.923289 11.611186 9.522254 43 H 9.710566 11.139575 13.116402 11.558325 9.249056 44 H 6.064596 7.097578 9.047569 8.299440 6.114778 45 H 4.854291 5.511640 7.327043 6.669236 4.602845 46 H 5.806697 6.889495 8.470146 6.394112 4.056562 47 H 5.354182 6.961428 8.863248 7.540314 5.150470 48 H 6.693274 8.112033 9.929974 8.103325 5.716673 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954643 4.498826 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491729 6.394764 6.057132 4.763917 4.402880 47 H 4.895604 6.878807 5.992307 4.923310 4.823438 48 H 3.557411 5.140399 4.555962 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988532136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000030 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 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3431 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000168 -0.000000513 -0.000000484 2 9 0.000000054 0.000000080 -0.000000086 3 9 0.000000713 0.000000825 0.000000321 4 8 0.000000245 0.000000175 0.000000079 5 7 -0.000000366 0.000000376 0.000000318 6 7 -0.000000195 0.000000031 0.000000707 7 7 -0.000000375 0.000000377 0.000000784 8 7 -0.000000146 -0.000000156 -0.000000443 9 7 -0.000000413 -0.000000349 -0.000000059 10 6 -0.000000348 0.000000314 0.000000652 11 6 -0.000000293 0.000000101 0.000000551 12 6 -0.000000135 -0.000000086 0.000000068 13 6 -0.000000080 0.000000097 0.000000091 14 6 0.000000231 0.000000074 -0.000000212 15 6 0.000000302 0.000000041 -0.000000351 16 6 0.000000175 -0.000000358 -0.000000259 17 6 -0.000000260 -0.000000498 -0.000000550 18 6 -0.000000150 -0.000000429 -0.000000243 19 6 -0.000000407 -0.000000378 -0.000000104 20 6 -0.000000207 -0.000000370 -0.000000264 21 6 -0.000000372 -0.000000654 -0.000000190 22 6 -0.000000430 -0.000000564 -0.000000299 23 6 -0.000000270 -0.000000396 -0.000000082 24 6 -0.000000165 -0.000000197 -0.000000061 25 6 0.000000066 -0.000000198 -0.000000226 26 6 0.000000275 0.000000260 0.000000113 27 6 0.000000448 0.000000449 0.000000191 28 6 0.000000353 0.000000724 0.000000347 29 6 0.000000538 0.000000589 0.000000177 30 6 0.000000377 0.000000389 0.000000147 31 6 0.000000252 0.000000288 -0.000000037 32 1 -0.000000454 0.000000319 0.000000862 33 1 -0.000000130 0.000000314 0.000000586 34 1 0.000000102 0.000000092 -0.000000029 35 1 0.000000122 -0.000000125 -0.000000259 36 1 -0.000000294 -0.000000698 -0.000000582 37 1 -0.000000468 -0.000000730 -0.000000360 38 1 -0.000000580 -0.000000706 -0.000000280 39 1 -0.000000015 -0.000000039 -0.000000046 40 1 0.000000076 -0.000000059 -0.000000128 41 1 0.000000391 0.000000533 0.000000252 42 1 0.000000591 0.000000737 0.000000304 43 1 0.000000334 0.000000361 0.000000098 44 1 -0.000000201 -0.000000078 0.000000155 45 1 -0.000000273 -0.000000141 0.000000120 46 1 0.000000513 0.000000117 -0.000000325 47 1 0.000000504 -0.000000072 -0.000000584 48 1 0.000000532 0.000000131 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 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= -1.82D-11 DEPred=-7.26D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.68000115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82831 0.17169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 0.00000 -0.00000 2.07799 A54 2.09054 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.986272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928265 6.666309 2 9 0 -2.012119 10.806880 2.820640 3 9 0 2.347913 9.408341 -0.072986 4 8 0 1.087454 8.426214 4.446915 5 7 0 1.127619 11.186068 5.097253 6 7 0 2.117653 10.906740 5.974734 7 7 0 2.737451 12.579357 4.591091 8 7 0 -0.487015 7.382619 6.488845 9 7 0 3.761076 4.252807 12.000364 10 6 0 3.055629 11.765416 5.631099 11 6 0 1.519821 12.182355 4.282823 12 6 0 -0.105026 10.428594 5.106131 13 6 0 -0.056472 9.192652 4.168623 14 6 0 -1.346583 8.331818 4.367059 15 6 0 -1.353545 7.107236 3.441430 16 6 0 -1.470726 7.876730 5.798016 17 6 0 -2.190364 7.235993 8.031297 18 6 0 -0.870749 7.018992 7.765150 19 6 0 2.981809 4.724029 11.286739 20 6 0 0.123778 6.437851 8.684455 21 6 0 -0.112266 6.381107 10.061844 22 6 0 0.818490 5.818547 10.917106 23 6 0 2.013411 5.306784 10.403157 24 6 0 2.264243 5.366865 9.030219 25 6 0 1.324745 5.928603 8.182379 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168244 9.311365 1.951939 28 6 0 1.265849 9.754695 0.644579 29 6 0 0.293957 10.539148 0.050135 30 6 0 -0.818774 10.888946 0.804421 31 6 0 -0.913278 10.444069 2.109443 32 1 0 4.001413 11.812043 6.152055 33 1 0 0.892613 12.581562 3.498831 34 1 0 0.947408 8.008153 5.317030 35 1 0 -2.208155 8.960418 4.132013 36 1 0 -2.740288 7.011952 8.932393 37 1 0 -1.024536 6.795722 10.475513 38 1 0 0.629818 5.780381 11.983602 39 1 0 3.192080 4.971412 8.633563 40 1 0 1.514465 5.970952 7.117136 41 1 0 1.950681 8.702569 2.383667 42 1 0 0.410658 10.865270 -0.976102 43 1 0 -1.614028 11.500592 0.395487 44 1 0 -0.926974 11.085917 4.822162 45 1 0 -0.255357 10.104991 6.135542 46 1 0 -0.463356 6.500798 3.615247 47 1 0 -2.237232 6.493065 3.627212 48 1 0 -1.365161 7.414056 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233165 4.794041 0.000000 5 N 5.467688 3.896755 5.601857 2.835726 0.000000 6 N 5.938935 5.197432 6.234833 3.090073 1.352097 7 N 7.652180 5.369784 5.653379 4.471227 2.188382 8 N 2.551974 5.244733 7.429535 2.781640 4.360022 9 N 9.344392 12.670950 13.203876 9.034389 10.132036 10 C 7.221328 5.873631 6.212347 4.052934 2.082753 11 C 6.630955 4.062574 5.230101 3.784502 1.345253 12 C 4.112761 3.000595 5.820746 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701172 3.808735 5.598838 2.951131 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265464 17 C 1.719293 6.319332 9.539101 5.000851 5.934704 18 C 2.540948 6.332377 8.803701 4.101892 5.336260 19 C 8.190420 11.559205 12.303981 8.004870 9.138145 20 C 3.986013 7.618057 9.511222 4.779017 6.035004 21 C 4.702219 8.696662 10.859622 6.095016 7.019410 22 C 6.074579 9.922126 11.662242 6.981093 7.923164 23 C 6.760693 10.195613 11.255409 6.787125 7.968891 24 C 6.291610 9.297307 9.960365 5.634815 7.115003 25 C 4.977280 7.980006 9.017011 4.499785 6.099000 26 C 5.267777 2.371651 3.619395 2.356385 3.024311 27 C 6.426004 3.620209 2.345494 2.648570 3.661852 28 C 7.587518 4.072764 1.343772 4.031680 4.679128 29 C 7.827370 3.614604 2.347897 4.942246 5.156248 30 C 6.911646 2.344343 3.604156 4.792339 4.722831 31 C 5.598163 1.358265 4.058460 3.679462 3.693620 32 H 7.999980 6.947751 6.874808 4.781474 3.124603 33 H 6.828914 3.470865 4.994508 4.266584 2.134850 34 H 4.147484 4.777409 5.742318 0.975443 3.190599 35 H 2.841475 2.273225 6.216141 3.353442 4.124632 36 H 2.455448 7.230853 10.617407 6.063931 6.862379 37 H 4.426254 8.698378 11.378489 6.592648 7.268603 38 H 6.772886 10.779860 12.707291 8.000720 8.768754 39 H 7.115426 9.743020 9.808310 5.821781 7.442408 40 H 4.917061 7.367691 8.012997 3.652497 5.605979 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859231 4.504276 2.586739 5.984660 6.123935 43 H 7.343930 2.553641 4.504882 5.758809 5.451803 44 H 4.190528 2.293794 6.123856 3.357491 2.075344 45 H 3.522636 3.816731 6.768172 2.733660 2.039459 46 H 4.200977 4.644610 5.473582 2.608430 5.165200 47 H 3.440671 4.394342 6.573725 3.932241 5.958819 48 H 4.593701 3.480175 4.883786 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403494 0.000000 9 N 9.126000 11.192702 7.630128 0.000000 10 C 1.317273 1.358438 5.700435 9.874436 0.000000 11 C 2.201627 1.317294 5.650786 11.289880 2.085760 12 C 2.433803 3.601489 3.366864 10.030830 3.471660 13 C 3.305594 4.410698 2.974057 10.015583 4.294546 14 C 4.606058 5.896704 2.478267 10.049569 5.724235 15 C 5.736120 6.928353 3.180165 10.371232 6.777470 16 C 4.699857 6.424961 1.299644 8.886714 5.969726 17 C 6.021864 8.041761 2.302619 7.750647 7.334648 18 C 5.220222 7.349246 1.381460 6.858762 6.519138 19 C 8.196955 10.324610 6.490041 1.156965 9.031768 20 C 5.593665 7.829751 2.467054 5.385129 6.804533 21 C 6.492947 8.744617 3.729582 4.826003 7.658841 22 C 7.211420 9.455656 4.874440 3.504826 8.265102 23 C 7.140119 9.337808 5.087540 2.591576 8.097696 24 C 6.328325 8.482325 4.253384 3.507619 7.288468 25 C 5.503113 7.689318 2.874839 4.829183 6.601013 26 C 4.050943 4.386440 4.434767 11.359017 4.682194 27 C 4.430517 4.484117 5.200333 11.544810 4.808411 28 C 5.519360 5.071419 6.546352 12.862767 5.666718 29 C 6.209820 5.545575 7.213222 13.940838 6.346473 30 C 5.946012 5.462884 6.687082 13.797192 6.251081 31 C 4.933668 4.903657 5.360349 12.570268 5.468112 32 H 2.097515 2.150112 6.314998 9.560467 1.080776 33 H 3.230456 2.143937 6.154069 12.242235 3.145044 34 H 3.194347 4.962575 1.954997 8.166168 4.319753 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893237 8.935800 3.344482 7.700198 8.190642 37 H 6.857903 9.068043 4.065329 5.629713 8.050711 38 H 8.037394 10.262427 5.831538 3.484041 9.058669 39 H 6.591804 8.627230 4.893821 3.489341 7.429125 40 H 5.102050 7.179666 2.528532 5.643155 6.177322 41 H 4.216872 4.530034 4.953495 10.749827 4.598669 42 H 7.157490 6.272615 8.286139 14.944518 7.173649 43 H 6.738406 6.140212 7.440220 14.700181 7.020503 44 H 3.260411 3.963807 4.084826 10.963384 4.120342 45 H 2.509947 4.179081 2.754958 9.207384 3.738195 46 H 5.625043 6.938754 3.005949 9.654505 6.645533 47 H 6.629964 7.919564 3.470376 10.540784 7.734832 48 H 6.094970 6.952543 4.187815 11.337951 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892453 3.919368 2.561282 1.535069 0.000000 16 C 5.456885 2.975879 2.527190 1.506703 2.481804 17 C 7.230700 4.806031 4.827241 3.916559 4.667303 18 C 6.670962 4.391139 4.280520 3.673819 4.351486 19 C 10.335321 8.959382 8.936851 8.923736 9.274903 20 C 7.370388 5.364959 5.292840 4.938519 5.488157 21 C 8.349567 6.398538 6.529774 6.144866 6.774800 22 C 9.219742 7.474815 7.595536 7.342151 7.890766 23 C 9.218221 7.666760 7.632418 7.541543 7.940004 24 C 8.339235 6.828837 6.607381 6.601066 6.881268 25 C 7.372517 5.635377 5.354625 5.241001 5.571266 26 C 3.312731 2.514789 1.525449 2.537096 3.000092 27 C 3.714728 3.580272 2.535294 3.621695 3.665540 28 C 4.381193 4.715812 3.805695 4.765106 4.657535 29 C 4.703032 5.072918 4.347159 5.118546 5.098349 30 C 4.386480 4.384754 3.844005 4.416999 4.641242 31 C 3.696645 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625650 7.626157 33 H 1.080463 2.866002 3.582470 4.881408 5.917496 34 H 4.338341 2.647760 1.931231 2.503916 3.102243 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154759 5.767004 5.886580 4.952447 5.664169 37 H 8.592961 6.547788 6.816104 6.306862 7.048660 38 H 10.053823 8.333396 8.555026 8.272104 8.869215 39 H 8.586215 7.286599 6.950371 7.077771 7.223759 40 H 6.827509 5.151453 4.641220 4.617597 4.798691 41 H 3.987648 3.823206 2.730369 3.865650 3.818620 42 H 5.533646 6.119654 5.429922 6.168926 6.062163 43 H 5.039563 5.061268 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183881 2.822809 4.232999 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054645 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714011 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028603 2.501399 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158731 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767874 10.308127 6.777409 27 C 4.880026 7.248863 6.573119 10.557990 7.394238 28 C 6.129724 8.535389 7.921594 11.895700 8.771851 29 C 6.575767 8.987860 8.559760 12.934505 9.560390 30 C 5.868090 8.212981 7.964357 12.740864 9.099207 31 C 4.528527 6.855002 6.612109 11.494056 7.768915 32 H 6.749543 7.925269 7.022348 8.811612 7.094437 33 H 5.745178 7.656572 7.228631 11.258644 8.076322 34 H 2.469006 4.220081 3.205842 7.110673 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743571 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805951 6.940205 42 H 7.639349 10.053367 9.635628 13.953598 10.630648 43 H 6.506938 8.764962 8.657317 13.625817 9.867031 44 H 3.398064 5.168812 5.020380 9.876383 6.133995 45 H 2.560507 3.945794 3.543687 8.122119 4.482032 46 H 2.769921 4.798391 4.201926 8.595222 5.103484 47 H 2.685973 4.466553 4.389351 9.435901 5.581498 48 H 3.436685 5.699904 5.408052 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082735 9.042481 7.942115 6.732800 27 C 8.717607 9.627894 9.390105 8.176941 7.091259 28 C 10.097780 11.009914 10.750470 9.516765 8.453453 29 C 10.848439 11.859607 11.726859 10.548766 9.404947 30 C 10.320835 11.430485 11.459387 10.376037 9.145159 31 C 8.966045 10.097991 10.185426 9.152693 7.891688 32 H 7.855181 8.292087 8.021372 7.269244 6.775074 33 H 9.084523 10.038659 10.091992 9.193992 8.147651 34 H 5.126738 6.014304 5.856829 4.743230 3.560496 35 H 6.797682 8.066562 8.396304 7.543765 6.170798 36 H 2.929184 4.245963 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078492 8.709048 7.443245 6.458463 42 H 11.925494 12.926103 12.765309 11.566966 10.444329 43 H 11.040963 12.202756 12.315643 11.279283 10.015945 44 H 7.088952 8.242583 8.555217 7.784547 6.554325 45 H 5.413283 6.510768 6.810480 6.097326 4.912075 46 H 6.457259 7.444846 7.323644 6.168267 4.937955 47 H 6.777352 7.933156 8.086326 7.122085 5.809978 48 H 7.837643 8.941643 8.944152 7.835789 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649887 6.484465 7.252511 7.258340 33 H 3.142400 3.628090 4.034506 4.052573 3.612982 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308605 8.324102 9.605188 10.027076 9.207998 37 H 8.336862 9.153582 10.518966 11.155275 10.503658 38 H 10.057958 10.648569 12.032171 12.851704 12.376184 39 H 8.168840 8.220414 9.508629 10.633628 10.601869 40 H 5.918521 6.160965 7.501501 8.502973 8.335528 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024021 45 H 3.460244 4.489880 5.708542 6.125554 5.417829 46 H 3.319328 3.650753 4.733166 5.439836 5.223304 47 H 4.010573 4.727222 5.639673 5.964326 5.413312 48 H 2.673695 3.195867 3.932196 4.244263 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949120 4.921882 0.000000 35 H 2.822891 7.125382 4.809196 3.502664 0.000000 36 H 7.853028 8.730503 8.587323 5.259503 5.208007 37 H 9.127647 8.313599 9.264205 5.654069 6.806383 38 H 11.028606 9.041876 10.877337 7.036121 8.933878 39 H 9.453470 7.321689 9.464006 5.025907 8.083233 40 H 7.140007 6.421420 7.561679 2.777070 5.630787 41 H 3.363076 5.298592 4.172491 3.177009 4.518751 42 H 3.383904 8.037445 4.816945 6.932152 6.048097 43 H 2.131886 8.047873 4.133097 6.555889 4.557093 44 H 2.787651 5.156052 2.701676 3.637421 2.575941 45 H 4.093569 4.586326 3.795192 2.552124 3.022846 46 H 4.244910 7.387752 6.231203 2.675526 3.059591 47 H 4.434740 8.578290 6.847059 3.910615 2.518631 48 H 3.076735 7.890720 5.746368 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829833 10.121393 7.384024 5.482494 42 H 11.088498 12.237666 13.923291 11.611181 9.522249 43 H 9.710568 11.139579 13.116405 11.558321 9.249052 44 H 6.064594 7.097581 9.047570 8.299430 6.114768 45 H 4.854292 5.511646 7.327045 6.669225 4.602833 46 H 5.806698 6.889495 8.470147 6.394117 4.056567 47 H 5.354181 6.961426 8.863247 7.540319 5.150476 48 H 6.693274 8.112034 9.929975 8.103328 5.716677 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491727 6.394763 6.057132 4.763916 4.402880 47 H 4.895603 6.878808 5.992309 4.923309 4.823439 48 H 3.557412 5.140400 4.555962 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989499986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2788 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2279 257. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000081 -0.000000479 -0.000000464 2 9 0.000000042 0.000000050 -0.000000028 3 9 0.000000683 0.000000838 0.000000344 4 8 0.000000248 0.000000187 0.000000107 5 7 -0.000000422 0.000000340 0.000000202 6 7 -0.000000152 -0.000000004 0.000000620 7 7 -0.000000402 0.000000180 0.000000713 8 7 -0.000000068 -0.000000119 -0.000000498 9 7 -0.000000426 -0.000000383 -0.000000038 10 6 -0.000000299 0.000000522 0.000000842 11 6 -0.000000230 0.000000245 0.000000584 12 6 -0.000000185 -0.000000092 0.000000074 13 6 0.000000007 0.000000044 0.000000099 14 6 0.000000175 -0.000000015 -0.000000213 15 6 0.000000344 0.000000038 -0.000000385 16 6 0.000000105 -0.000000282 -0.000000234 17 6 -0.000000356 -0.000000509 -0.000000522 18 6 -0.000000209 -0.000000393 -0.000000306 19 6 -0.000000478 -0.000000277 -0.000000222 20 6 -0.000000207 -0.000000381 -0.000000203 21 6 -0.000000330 -0.000000590 -0.000000070 22 6 -0.000000303 -0.000000561 -0.000000335 23 6 -0.000000297 -0.000000401 -0.000000047 24 6 -0.000000166 -0.000000267 0.000000052 25 6 0.000000122 -0.000000313 -0.000000262 26 6 0.000000208 0.000000301 0.000000118 27 6 0.000000444 0.000000482 0.000000182 28 6 0.000000386 0.000000727 0.000000297 29 6 0.000000500 0.000000583 0.000000222 30 6 0.000000389 0.000000377 0.000000130 31 6 0.000000318 0.000000264 -0.000000071 32 1 -0.000000460 0.000000322 0.000000882 33 1 -0.000000133 0.000000272 0.000000596 34 1 0.000000098 0.000000104 0.000000002 35 1 0.000000115 -0.000000140 -0.000000261 36 1 -0.000000291 -0.000000728 -0.000000579 37 1 -0.000000459 -0.000000676 -0.000000376 38 1 -0.000000568 -0.000000652 -0.000000308 39 1 -0.000000058 -0.000000088 -0.000000068 40 1 0.000000042 -0.000000101 -0.000000168 41 1 0.000000395 0.000000538 0.000000253 42 1 0.000000590 0.000000733 0.000000305 43 1 0.000000338 0.000000350 0.000000092 44 1 -0.000000200 -0.000000067 0.000000129 45 1 -0.000000285 -0.000000157 0.000000107 46 1 0.000000489 0.000000119 -0.000000333 47 1 0.000000493 -0.000000072 -0.000000587 48 1 0.000000533 0.000000131 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000365 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 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= 4.14D-11 DEPred=-2.99D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.62095858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26384 0.73616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 -0.00000 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2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.367304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928279 6.666315 2 9 0 -2.012121 10.806873 2.820634 3 9 0 2.347918 9.408341 -0.072983 4 8 0 1.087457 8.426221 4.446918 5 7 0 1.127614 11.186076 5.097251 6 7 0 2.117647 10.906753 5.974735 7 7 0 2.737443 12.579370 4.591091 8 7 0 -0.487013 7.382620 6.488846 9 7 0 3.761069 4.252781 12.000357 10 6 0 3.055620 11.765432 5.631101 11 6 0 1.519815 12.182363 4.282820 12 6 0 -0.105029 10.428599 5.106128 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346580 8.331818 4.367061 15 6 0 -1.353538 7.107234 3.441435 16 6 0 -1.470723 7.876734 5.798019 17 6 0 -2.190359 7.236005 8.031302 18 6 0 -0.870746 7.018997 7.765153 19 6 0 2.981804 4.724010 11.286734 20 6 0 0.123779 6.437851 8.684456 21 6 0 -0.112261 6.381112 10.061846 22 6 0 0.818493 5.818546 10.917107 23 6 0 2.013409 5.306771 10.403155 24 6 0 2.264237 5.366847 9.030216 25 6 0 1.324741 5.928591 8.182377 26 6 0 0.058017 9.654068 2.719147 27 6 0 1.168247 9.311367 1.951940 28 6 0 1.265852 9.754693 0.644580 29 6 0 0.293958 10.539141 0.050133 30 6 0 -0.818775 10.888937 0.804416 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001403 11.812063 6.152060 33 1 0 0.892607 12.581566 3.498825 34 1 0 0.947410 8.008159 5.317034 35 1 0 -2.208153 8.960416 4.132012 36 1 0 -2.740282 7.011969 8.932400 37 1 0 -1.024526 6.795735 10.475517 38 1 0 0.629825 5.780384 11.983602 39 1 0 3.192069 4.971386 8.633557 40 1 0 1.514457 5.970937 7.117133 41 1 0 1.950686 8.702575 2.383672 42 1 0 0.410659 10.865260 -0.976105 43 1 0 -1.614031 11.500579 0.395479 44 1 0 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6.319329 9.539101 5.000850 5.934700 18 C 2.540948 6.332377 8.803700 4.101892 5.336262 19 C 8.190420 11.559211 12.303981 8.004873 9.138163 20 C 3.986013 7.618059 9.511222 4.779018 6.035012 21 C 4.702219 8.696664 10.859620 6.095014 7.019414 22 C 6.074579 9.922129 11.662240 6.981092 7.923172 23 C 6.760693 10.195618 11.255409 6.787128 7.968907 24 C 6.291610 9.297312 9.960367 5.634820 7.115023 25 C 4.977279 7.980010 9.017013 4.499790 6.099017 26 C 5.267775 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661852 28 C 7.587517 4.072764 1.343772 4.031680 4.679129 29 C 7.827368 3.614604 2.347897 4.942246 5.156249 30 C 6.911643 2.344343 3.604156 4.792339 4.722833 31 C 5.598160 1.358265 4.058460 3.679462 3.693622 32 H 7.999970 6.947753 6.874813 4.781477 3.124604 33 H 6.828907 3.470868 4.994507 4.266584 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190601 35 H 2.841474 2.273223 6.216141 3.353442 4.124632 36 H 2.455448 7.230851 10.617407 6.063930 6.862373 37 H 4.426255 8.698379 11.378486 6.592644 7.268600 38 H 6.772886 10.779863 12.707288 8.000718 8.768760 39 H 7.115425 9.743027 9.808313 5.821789 7.442433 40 H 4.917060 7.367695 8.013001 3.652505 5.606001 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859230 4.504276 2.586739 5.984660 6.123936 43 H 7.343926 2.553641 4.504882 5.758809 5.451806 44 H 4.190520 2.293794 6.123855 3.357491 2.075344 45 H 3.522625 3.816730 6.768172 2.733660 2.039459 46 H 4.200982 4.644609 5.473584 2.608431 5.165200 47 H 3.440680 4.394339 6.573726 3.932241 5.958819 48 H 4.593706 3.480173 4.883787 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403499 0.000000 9 N 9.126024 11.192726 7.630128 0.000000 10 C 1.317273 1.358438 5.700441 9.874462 0.000000 11 C 2.201627 1.317294 5.650791 11.289901 2.085760 12 C 2.433803 3.601489 3.366870 10.030845 3.471661 13 C 3.305595 4.410699 2.974059 10.015589 4.294547 14 C 4.606058 5.896705 2.478267 10.049569 5.724236 15 C 5.736121 6.928355 3.180160 10.371223 6.777472 16 C 4.699856 6.424961 1.299644 8.886714 5.969725 17 C 6.021858 8.041756 2.302619 7.750647 7.334642 18 C 5.220224 7.349248 1.381460 6.858762 6.519139 19 C 8.196976 10.324632 6.490040 1.156965 9.031792 20 C 5.593673 7.829759 2.467054 5.385129 6.804542 21 C 6.492949 8.744620 3.729582 4.826003 7.658843 22 C 7.211428 9.455664 4.874440 3.504826 8.265111 23 C 7.140138 9.337826 5.087540 2.591576 8.097716 24 C 6.328350 8.482349 4.253384 3.507619 7.288495 25 C 5.503134 7.689338 2.874839 4.829183 6.601035 26 C 4.050944 4.386443 4.434768 11.359021 4.682196 27 C 4.430519 4.484120 5.200334 11.544813 4.808414 28 C 5.519362 5.071422 6.546352 12.862769 5.666722 29 C 6.209822 5.545579 7.213222 13.940841 6.346478 30 C 5.946014 5.462888 6.687082 13.797197 6.251086 31 C 4.933670 4.903661 5.360350 12.570273 5.468115 32 H 2.097515 2.150112 6.315004 9.560496 1.080776 33 H 3.230456 2.143937 6.154073 12.242254 3.145044 34 H 3.194350 4.962578 1.954997 8.166171 4.319756 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893229 8.935793 3.344482 7.700198 8.190634 37 H 6.857897 9.068038 4.065328 5.629713 8.050705 38 H 8.037398 10.262431 5.831538 3.484041 9.058673 39 H 6.591837 8.627262 4.893821 3.489341 7.429161 40 H 5.102078 7.179692 2.528532 5.643155 6.177350 41 H 4.216873 4.530036 4.953496 10.749828 4.598671 42 H 7.157493 6.272620 8.286139 14.944521 7.173654 43 H 6.738408 6.140217 7.440220 14.700186 7.020508 44 H 3.260411 3.963806 4.084832 10.963400 4.120342 45 H 2.509948 4.179080 2.754966 9.207402 3.738195 46 H 5.625044 6.938757 3.005944 9.654493 6.645536 47 H 6.629964 7.919565 3.470371 10.540771 7.734834 48 H 6.094971 6.952545 4.187811 11.337941 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806028 4.827239 3.916559 4.667305 18 C 6.670965 4.391142 4.280520 3.673819 4.351484 19 C 10.335340 8.959396 8.936856 8.923736 9.274894 20 C 7.370396 5.364966 5.292842 4.938519 5.488152 21 C 8.349570 6.398542 6.529774 6.144865 6.774796 22 C 9.219750 7.474822 7.595538 7.342151 7.890761 23 C 9.218237 7.666772 7.632422 7.541542 7.939996 24 C 8.339256 6.828853 6.607387 6.601065 6.881258 25 C 7.372534 5.635390 5.354631 5.241001 5.571257 26 C 3.312732 2.514788 1.525449 2.537097 3.000092 27 C 3.714729 3.580271 2.535294 3.621695 3.665542 28 C 4.381194 4.715812 3.805695 4.765107 4.657536 29 C 4.703035 5.072918 4.347159 5.118545 5.098348 30 C 4.386484 4.384754 3.844005 4.416998 4.641241 31 C 3.696648 3.103812 2.557418 3.121888 3.619734 32 H 3.128812 4.457660 5.221270 6.625651 7.626159 33 H 1.080463 2.866002 3.582471 4.881409 5.917497 34 H 4.338343 2.647762 1.931231 2.503916 3.102241 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.767000 5.886578 4.952447 5.664172 37 H 8.592958 6.547787 6.816103 6.306862 7.048659 38 H 10.053829 8.333401 8.555027 8.272104 8.869210 39 H 8.586242 7.286618 6.950378 7.077770 7.223748 40 H 6.827531 5.151469 4.641227 4.617595 4.798679 41 H 3.987648 3.823205 2.730369 3.865651 3.818622 42 H 5.533649 6.119654 5.429922 6.168925 6.062162 43 H 5.039567 5.061268 4.689257 5.087832 5.352306 44 H 2.734934 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054647 4.216481 2.778103 2.167474 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028604 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308130 6.777410 27 C 4.880026 7.248862 6.573119 10.557992 7.394239 28 C 6.129724 8.535389 7.921594 11.895701 8.771852 29 C 6.575767 8.987859 8.559760 12.934507 9.560391 30 C 5.868089 8.212980 7.964357 12.740868 9.099209 31 C 4.528526 6.855001 6.612109 11.494060 7.768917 32 H 6.749543 7.925262 7.022349 8.811638 7.094445 33 H 5.745178 7.656569 7.228633 11.258661 8.076329 34 H 2.469005 4.220080 3.205842 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805952 6.940205 42 H 7.639349 10.053366 9.635628 13.953600 10.630649 43 H 6.506937 8.764961 8.657317 13.625822 9.867033 44 H 3.398064 5.168810 5.020384 9.876398 6.134003 45 H 2.560505 3.945790 3.543691 8.122136 4.482041 46 H 2.769921 4.798392 4.201923 8.595210 5.103477 47 H 2.685974 4.466556 4.389349 9.435889 5.581492 48 H 3.436685 5.699906 5.408050 10.257118 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082736 9.042484 7.942120 6.732804 27 C 8.717606 9.627894 9.390107 8.176944 7.091262 28 C 10.097779 11.009914 10.750471 9.516767 8.453456 29 C 10.848438 11.859607 11.726861 10.548769 9.404950 30 C 10.320836 11.430487 11.459390 10.376041 9.145162 31 C 8.966046 10.097993 10.185430 9.152698 7.891692 32 H 7.855182 8.292095 8.021393 7.269274 6.775098 33 H 9.084527 10.038667 10.092007 9.194010 8.147667 34 H 5.126736 6.014303 5.856831 4.743235 3.560502 35 H 6.797683 8.066563 8.396305 7.543766 6.170799 36 H 2.929185 4.245963 5.260076 5.268890 4.273249 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078491 8.709048 7.443248 6.458466 42 H 11.925493 12.926103 12.765311 11.566968 10.444330 43 H 11.040964 12.202759 12.315646 11.279287 10.015948 44 H 7.088958 8.242592 8.555231 7.784562 6.554339 45 H 5.413288 6.510778 6.810495 6.097345 4.912092 46 H 6.457253 7.444839 7.323634 6.168255 4.937944 47 H 6.777348 7.933150 8.086315 7.122072 5.809966 48 H 7.837639 8.941637 8.944144 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388975 1.382002 32 H 5.656158 5.649890 6.484470 7.252517 7.258345 33 H 3.142401 3.628090 4.034506 4.052575 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041296 4.089310 36 H 7.308604 8.324101 9.605188 10.027075 9.207997 37 H 8.336860 9.153579 10.518963 11.155273 10.503658 38 H 10.057959 10.648567 12.032170 12.851703 12.376185 39 H 8.168846 8.220420 9.508633 10.633632 10.601874 40 H 5.918527 6.160970 7.501504 8.502976 8.335532 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972045 4.902326 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319329 3.650755 4.733168 5.439836 5.223304 47 H 4.010573 4.727223 5.639674 5.964326 5.413310 48 H 2.673695 3.195868 3.932197 4.244262 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949124 4.921883 0.000000 35 H 2.822890 7.125382 4.809196 3.502663 0.000000 36 H 7.853026 8.730494 8.587319 5.259501 5.208007 37 H 9.127646 8.313591 9.264203 5.654065 6.806384 38 H 11.028607 9.041880 10.877343 7.036120 8.933879 39 H 9.453476 7.321729 9.464029 5.025914 8.083234 40 H 7.140012 6.421451 7.561697 2.777080 5.630787 41 H 3.363076 5.298595 4.172490 3.177010 4.518752 42 H 3.383903 8.037451 4.816947 6.932152 6.048096 43 H 2.131886 8.047878 4.133101 6.555889 4.557092 44 H 2.787650 5.156051 2.701676 3.637422 2.575941 45 H 4.093569 4.586326 3.795192 2.552127 3.022844 46 H 4.244910 7.387755 6.231204 2.675524 3.059591 47 H 4.434738 8.578292 6.847059 3.910614 2.518631 48 H 3.076734 7.890723 5.746369 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317711 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829829 10.121391 7.384028 5.482500 42 H 11.088497 12.237665 13.923291 11.611185 9.522252 43 H 9.710566 11.139579 13.116407 11.558326 9.249055 44 H 6.064591 7.097584 9.047578 8.299449 6.114783 45 H 4.854286 5.511646 7.327052 6.669247 4.602853 46 H 5.806700 6.889492 8.470140 6.394102 4.056552 47 H 5.354185 6.961426 8.863242 7.540303 5.150460 48 H 6.693276 8.112032 9.929971 8.103316 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954644 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491730 6.394764 6.057131 4.763916 4.402880 47 H 4.895605 6.878807 5.992306 4.923309 4.823438 48 H 3.557414 5.140399 4.555960 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986077916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1662. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000252 -0.000000478 -0.000000526 2 9 0.000000146 0.000000045 -0.000000113 3 9 0.000000698 0.000000825 0.000000320 4 8 0.000000277 0.000000206 0.000000060 5 7 -0.000000331 0.000000170 0.000000561 6 7 -0.000000251 0.000000154 0.000000466 7 7 -0.000000093 0.000000370 0.000000843 8 7 -0.000000079 -0.000000217 -0.000000100 9 7 -0.000000355 -0.000000369 -0.000000002 10 6 -0.000000465 0.000000305 0.000000685 11 6 -0.000000372 0.000000093 0.000000588 12 6 -0.000000085 -0.000000021 0.000000081 13 6 -0.000000104 0.000000155 0.000000049 14 6 0.000000231 0.000000038 -0.000000267 15 6 0.000000318 0.000000022 -0.000000382 16 6 0.000000069 -0.000000282 -0.000000325 17 6 0.000000022 -0.000000602 -0.000000604 18 6 -0.000000090 -0.000000470 -0.000000158 19 6 -0.000000345 -0.000000414 -0.000000043 20 6 -0.000000232 -0.000000348 -0.000000413 21 6 -0.000000415 -0.000000590 -0.000000459 22 6 -0.000000540 -0.000000521 -0.000000189 23 6 -0.000000233 -0.000000398 -0.000000191 24 6 -0.000000194 -0.000000142 -0.000000265 25 6 -0.000000101 -0.000000158 -0.000000086 26 6 0.000000310 0.000000238 0.000000067 27 6 0.000000407 0.000000447 0.000000225 28 6 0.000000457 0.000000653 0.000000370 29 6 0.000000540 0.000000616 0.000000130 30 6 0.000000334 0.000000429 0.000000148 31 6 0.000000125 0.000000297 0.000000120 32 1 -0.000000451 0.000000321 0.000000848 33 1 -0.000000212 0.000000370 0.000000488 34 1 0.000000074 0.000000055 0.000000034 35 1 0.000000120 -0.000000118 -0.000000261 36 1 -0.000000306 -0.000000706 -0.000000597 37 1 -0.000000461 -0.000000734 -0.000000332 38 1 -0.000000576 -0.000000701 -0.000000216 39 1 -0.000000013 -0.000000052 -0.000000024 40 1 0.000000082 -0.000000084 -0.000000070 41 1 0.000000380 0.000000530 0.000000229 42 1 0.000000597 0.000000753 0.000000270 43 1 0.000000331 0.000000380 0.000000087 44 1 -0.000000223 -0.000000086 0.000000149 45 1 -0.000000264 -0.000000158 0.000000084 46 1 0.000000500 0.000000116 -0.000000328 47 1 0.000000497 -0.000000071 -0.000000581 48 1 0.000000530 0.000000135 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 RMS 0.000000365 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 0.000000043 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.82D-11 DEPred=-1.37D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.48387563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82904 0.17096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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-0.00040 D98 -3.13528 -0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.364749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928264 6.666308 2 9 0 -2.012119 10.806879 2.820640 3 9 0 2.347913 9.408343 -0.072987 4 8 0 1.087455 8.426215 4.446914 5 7 0 1.127618 11.186067 5.097255 6 7 0 2.117650 10.906739 5.974738 7 7 0 2.737452 12.579355 4.591096 8 7 0 -0.487015 7.382618 6.488844 9 7 0 3.761076 4.252808 12.000365 10 6 0 3.055627 11.765415 5.631105 11 6 0 1.519822 12.182354 4.282825 12 6 0 -0.105027 10.428593 5.106130 13 6 0 -0.056472 9.192652 4.168623 14 6 0 -1.346582 8.331816 4.367058 15 6 0 -1.353543 7.107235 3.441429 16 6 0 -1.470725 7.876728 5.798015 17 6 0 -2.190363 7.235992 8.031296 18 6 0 -0.870748 7.018992 7.765149 19 6 0 2.981809 4.724030 11.286739 20 6 0 0.123778 6.437852 8.684454 21 6 0 -0.112263 6.381114 10.061844 22 6 0 0.818493 5.818554 10.917107 23 6 0 2.013411 5.306785 10.403157 24 6 0 2.264241 5.366859 9.030218 25 6 0 1.324743 5.928597 8.182378 26 6 0 0.058015 9.654069 2.719147 27 6 0 1.168244 9.311366 1.951938 28 6 0 1.265848 9.754697 0.644578 29 6 0 0.293956 10.539150 0.050135 30 6 0 -0.818775 10.888947 0.804421 31 6 0 -0.913279 10.444069 2.109443 32 1 0 4.001410 11.812041 6.152063 33 1 0 0.892615 12.581561 3.498832 34 1 0 0.947409 8.008153 5.317029 35 1 0 -2.208155 8.960417 4.132012 36 1 0 -2.740287 7.011952 8.932392 37 1 0 -1.024531 6.795734 10.475513 38 1 0 0.629823 5.780394 11.983603 39 1 0 3.192076 4.971401 8.633562 40 1 0 1.514460 5.970941 7.117134 41 1 0 1.950681 8.702571 2.383666 42 1 0 0.410657 10.865272 -0.976102 43 1 0 -1.614030 11.500593 0.395487 44 1 0 -0.926974 11.085916 4.822161 45 1 0 -0.255359 10.104990 6.135541 46 1 0 -0.463354 6.500798 3.615246 47 1 0 -2.237231 6.493063 3.627211 48 1 0 -1.365159 7.414055 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233165 4.794042 0.000000 5 N 5.467686 3.896756 5.601859 2.835726 0.000000 6 N 5.938932 5.197432 6.234836 3.090072 1.352097 7 N 7.652178 5.369787 5.653382 4.471225 2.188382 8 N 2.551974 5.244733 7.429536 2.781641 4.360020 9 N 9.344392 12.670950 13.203878 9.034389 10.132034 10 C 7.221325 5.873632 6.212351 4.052933 2.082753 11 C 6.630953 4.062576 5.230102 3.784501 1.345253 12 C 4.112759 3.000594 5.820746 2.422003 1.446810 13 C 4.043146 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701172 3.808736 5.598839 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265463 17 C 1.719293 6.319330 9.539101 5.000851 5.934701 18 C 2.540948 6.332376 8.803701 4.101892 5.336257 19 C 8.190420 11.559204 12.303982 8.004871 9.138143 20 C 3.986013 7.618056 9.511223 4.779017 6.035001 21 C 4.702219 8.696659 10.859621 6.095014 7.019403 22 C 6.074579 9.922123 11.662241 6.981091 7.923158 23 C 6.760693 10.195612 11.255411 6.787126 7.968889 24 C 6.291610 9.297308 9.960369 5.634817 7.115005 25 C 4.977279 7.980007 9.017015 4.499788 6.099003 26 C 5.267777 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661854 28 C 7.587517 4.072764 1.343772 4.031680 4.679130 29 C 7.827369 3.614604 2.347897 4.942246 5.156250 30 C 6.911645 2.344343 3.604156 4.792339 4.722832 31 C 5.598162 1.358265 4.058460 3.679462 3.693621 32 H 7.999976 6.947752 6.874813 4.781474 3.124603 33 H 6.828914 3.470868 4.994507 4.266582 2.134850 34 H 4.147484 4.777409 5.742318 0.975443 3.190597 35 H 2.841474 2.273225 6.216140 3.353442 4.124632 36 H 2.455448 7.230852 10.617407 6.063931 6.862376 37 H 4.426254 8.698373 11.378486 6.592644 7.268592 38 H 6.772886 10.779856 12.707289 8.000717 8.768745 39 H 7.115426 9.743023 9.808316 5.821786 7.442414 40 H 4.917060 7.367694 8.013003 3.652503 5.605987 41 H 6.571879 4.508087 2.586707 2.253558 3.769450 42 H 8.859231 4.504276 2.586739 5.984660 6.123937 43 H 7.343929 2.553641 4.504882 5.758809 5.451805 44 H 4.190527 2.293793 6.123856 3.357491 2.075345 45 H 3.522633 3.816729 6.768173 2.733660 2.039459 46 H 4.200978 4.644611 5.473583 2.608430 5.165200 47 H 3.440672 4.394342 6.573725 3.932241 5.958819 48 H 4.593702 3.480176 4.883786 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403492 0.000000 9 N 9.125997 11.192697 7.630127 0.000000 10 C 1.317273 1.358438 5.700433 9.874431 0.000000 11 C 2.201627 1.317294 5.650785 11.289877 2.085760 12 C 2.433803 3.601489 3.366864 10.030830 3.471660 13 C 3.305594 4.410698 2.974057 10.015584 4.294546 14 C 4.606058 5.896704 2.478267 10.049569 5.724234 15 C 5.736120 6.928353 3.180165 10.371232 6.777470 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021859 8.041757 2.302619 7.750646 7.334644 18 C 5.220218 7.349243 1.381459 6.858762 6.519133 19 C 8.196951 10.324605 6.490040 1.156965 9.031763 20 C 5.593661 7.829747 2.467054 5.385129 6.804529 21 C 6.492937 8.744607 3.729581 4.826003 7.658829 22 C 7.211411 9.455647 4.874439 3.504826 8.265092 23 C 7.140116 9.337804 5.087540 2.591576 8.097691 24 C 6.328327 8.482326 4.253384 3.507619 7.288470 25 C 5.503115 7.689320 2.874839 4.829183 6.601015 26 C 4.050944 4.386442 4.434768 11.359018 4.682196 27 C 4.430520 4.484119 5.200333 11.544812 4.808414 28 C 5.519363 5.071421 6.546352 12.862769 5.666722 29 C 6.209823 5.545578 7.213222 13.940839 6.346477 30 C 5.946014 5.462887 6.687082 13.797193 6.251085 31 C 4.933670 4.903660 5.360349 12.570268 5.468114 32 H 2.097515 2.150111 6.314995 9.560460 1.080776 33 H 3.230456 2.143937 6.154068 12.242232 3.145044 34 H 3.194346 4.962572 1.954997 8.166168 4.319751 35 H 5.088850 6.145445 3.317594 10.940944 6.150016 36 H 6.893232 8.935796 3.344482 7.700198 8.190637 37 H 6.857889 9.068029 4.065327 5.629713 8.050696 38 H 8.037381 10.262414 5.831537 3.484041 9.058655 39 H 6.591811 8.627235 4.893821 3.489341 7.429131 40 H 5.102059 7.179674 2.528534 5.643155 6.177330 41 H 4.216875 4.530035 4.953496 10.749828 4.598672 42 H 7.157493 6.272618 8.286139 14.944519 7.173653 43 H 6.738407 6.140216 7.440220 14.700181 7.020507 44 H 3.260411 3.963808 4.084827 10.963384 4.120343 45 H 2.509947 4.179081 2.754958 9.207385 3.738194 46 H 5.625042 6.938754 3.005949 9.654505 6.645533 47 H 6.629963 7.919564 3.470376 10.540784 7.734832 48 H 6.094971 6.952544 4.187815 11.337951 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975878 2.527190 1.506703 2.481804 17 C 7.230698 4.806029 4.827240 3.916559 4.667304 18 C 6.670960 4.391138 4.280519 3.673819 4.351486 19 C 10.335318 8.959382 8.936851 8.923736 9.274904 20 C 7.370385 5.364958 5.292839 4.938519 5.488157 21 C 8.349559 6.398534 6.529771 6.144865 6.774800 22 C 9.219734 7.474811 7.595534 7.342150 7.890767 23 C 9.218218 7.666759 7.632418 7.541543 7.940004 24 C 8.339237 6.828840 6.607384 6.601067 6.881267 25 C 7.372519 5.635380 5.354628 5.241002 5.571266 26 C 3.312732 2.514789 1.525449 2.537096 3.000092 27 C 3.714729 3.580272 2.535294 3.621695 3.665541 28 C 4.381194 4.715812 3.805695 4.765106 4.657536 29 C 4.703034 5.072918 4.347159 5.118546 5.098349 30 C 4.386483 4.384753 3.844005 4.416999 4.641242 31 C 3.696647 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582470 4.881409 5.917497 34 H 4.338339 2.647760 1.931231 2.503916 3.102243 35 H 4.929648 2.743646 2.164488 1.092105 2.154425 36 H 8.154757 5.767002 5.886579 4.952447 5.664170 37 H 8.592949 6.547780 6.816100 6.306860 7.048661 38 H 10.053813 8.333390 8.555023 8.272103 8.869216 39 H 8.586220 7.286605 6.950374 7.077772 7.223758 40 H 6.827516 5.151460 4.641225 4.617598 4.798689 41 H 3.987648 3.823206 2.730369 3.865650 3.818620 42 H 5.533648 6.119654 5.429922 6.168926 6.062163 43 H 5.039565 5.061268 4.689256 5.087833 5.352309 44 H 2.734935 1.090096 2.183881 2.822810 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177413 46 H 6.054645 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308127 6.777409 27 C 4.880026 7.248863 6.573119 10.557991 7.394239 28 C 6.129724 8.535389 7.921594 11.895701 8.771852 29 C 6.575767 8.987859 8.559760 12.934506 9.560391 30 C 5.868090 8.212980 7.964357 12.740864 9.099207 31 C 4.528527 6.855001 6.612108 11.494056 7.768915 32 H 6.749541 7.925263 7.022343 8.811605 7.094431 33 H 5.745178 7.656571 7.228630 11.258642 8.076320 34 H 2.469006 4.220081 3.205842 7.110674 3.805754 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821475 2.743572 2.723888 4.582663 2.157449 38 H 6.860642 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805953 6.940206 42 H 7.639349 10.053367 9.635628 13.953599 10.630648 43 H 6.506938 8.764961 8.657317 13.625817 9.867031 44 H 3.398064 5.168811 5.020380 9.876383 6.133995 45 H 2.560505 3.945791 3.543686 8.122119 4.482031 46 H 2.769921 4.798392 4.201926 8.595222 5.103484 47 H 2.685973 4.466554 4.389352 9.435901 5.581498 48 H 3.436685 5.699904 5.408053 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042482 7.942117 6.732803 27 C 8.717606 9.627893 9.390106 8.176944 7.091262 28 C 10.097779 11.009913 10.750471 9.516768 8.453457 29 C 10.848437 11.859605 11.726860 10.548768 9.404950 30 C 10.320832 11.430483 11.459387 10.376039 9.145162 31 C 8.966042 10.097988 10.185426 9.152696 7.891690 32 H 7.855168 8.292074 8.021365 7.269244 6.775075 33 H 9.084516 10.038653 10.091990 9.193994 8.147654 34 H 5.126736 6.014302 5.856829 4.743233 3.560499 35 H 6.797681 8.066561 8.396303 7.543766 6.170799 36 H 2.929185 4.245963 5.260075 5.268890 4.273248 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078492 8.709049 7.443249 6.458466 42 H 11.925492 12.926101 12.765310 11.566969 10.444331 43 H 11.040961 12.202754 12.315642 11.279285 10.015947 44 H 7.088948 8.242580 8.555217 7.784550 6.554329 45 H 5.413278 6.510765 6.810480 6.097329 4.912079 46 H 6.457260 7.444847 7.323645 6.168267 4.937954 47 H 6.777353 7.933158 8.086326 7.122083 5.809976 48 H 7.837643 8.941643 8.944152 7.835789 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649890 6.484470 7.252516 7.258344 33 H 3.142400 3.628089 4.034505 4.052573 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308605 8.324102 9.605188 10.027076 9.207997 37 H 8.336858 9.153578 10.518962 11.155271 10.503654 38 H 10.057955 10.648566 12.032169 12.851701 12.376181 39 H 8.168844 8.220419 9.508634 10.633632 10.601873 40 H 5.918526 6.160971 7.501506 8.502978 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319328 3.650754 4.733167 5.439837 5.223305 47 H 4.010573 4.727222 5.639673 5.964327 5.413313 48 H 2.673695 3.195867 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949118 4.921880 0.000000 35 H 2.822891 7.125382 4.809197 3.502664 0.000000 36 H 7.853027 8.730496 8.587322 5.259502 5.208007 37 H 9.127642 8.313582 9.264195 5.654065 6.806381 38 H 11.028602 9.041859 10.877328 7.036119 8.933876 39 H 9.453473 7.321695 9.464011 5.025911 8.083235 40 H 7.140012 6.421428 7.561686 2.777077 5.630789 41 H 3.363077 5.298595 4.172490 3.177010 4.518751 42 H 3.383904 8.037450 4.816946 6.932152 6.048097 43 H 2.131886 8.047877 4.133100 6.555889 4.557093 44 H 2.787650 5.156052 2.701677 3.637421 2.575942 45 H 4.093568 4.586326 3.795192 2.552124 3.022844 46 H 4.244911 7.387751 6.231203 2.675526 3.059591 47 H 4.434740 8.578289 6.847060 3.910615 2.518631 48 H 3.076736 7.890721 5.746370 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829830 10.121391 7.384029 5.482500 42 H 11.088498 12.237662 13.923288 11.611186 9.522254 43 H 9.710567 11.139575 13.116401 11.558325 9.249056 44 H 6.064593 7.097574 9.047565 8.299436 6.114775 45 H 4.854289 5.511638 7.327039 6.669231 4.602841 46 H 5.806698 6.889496 8.470148 6.394115 4.056564 47 H 5.354182 6.961429 8.863249 7.540316 5.150472 48 H 6.693274 8.112034 9.929976 8.103327 5.716676 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954645 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491727 6.394764 6.057133 4.763916 4.402879 47 H 4.895603 6.878809 5.992309 4.923309 4.823438 48 H 3.557412 5.140401 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989798294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 -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 3.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2930 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000000392 -0.000000468 2 9 0.000000119 0.000000016 -0.000000125 3 9 0.000000661 0.000000859 0.000000359 4 8 0.000000240 0.000000198 0.000000052 5 7 -0.000000221 0.000000022 0.000000590 6 7 -0.000000347 0.000000252 0.000000368 7 7 -0.000000116 0.000000417 0.000000869 8 7 -0.000000084 -0.000000315 -0.000000138 9 7 -0.000000370 -0.000000466 -0.000000005 10 6 -0.000000444 0.000000267 0.000000775 11 6 -0.000000419 0.000000101 0.000000526 12 6 -0.000000022 0.000000035 0.000000135 13 6 -0.000000026 0.000000141 0.000000086 14 6 0.000000187 -0.000000071 -0.000000307 15 6 0.000000353 0.000000037 -0.000000395 16 6 0.000000061 -0.000000257 -0.000000315 17 6 -0.000000040 -0.000000538 -0.000000497 18 6 -0.000000076 -0.000000419 -0.000000310 19 6 -0.000000437 -0.000000265 -0.000000138 20 6 -0.000000210 -0.000000349 -0.000000366 21 6 -0.000000381 -0.000000540 -0.000000427 22 6 -0.000000506 -0.000000539 -0.000000210 23 6 -0.000000199 -0.000000465 -0.000000145 24 6 -0.000000192 -0.000000185 -0.000000199 25 6 -0.000000103 -0.000000174 -0.000000089 26 6 0.000000333 0.000000241 0.000000077 27 6 0.000000411 0.000000497 0.000000231 28 6 0.000000514 0.000000638 0.000000332 29 6 0.000000500 0.000000600 0.000000152 30 6 0.000000331 0.000000392 0.000000114 31 6 0.000000133 0.000000301 0.000000125 32 1 -0.000000456 0.000000351 0.000000867 33 1 -0.000000209 0.000000345 0.000000464 34 1 0.000000075 0.000000073 0.000000037 35 1 0.000000105 -0.000000123 -0.000000266 36 1 -0.000000313 -0.000000707 -0.000000601 37 1 -0.000000444 -0.000000725 -0.000000330 38 1 -0.000000576 -0.000000709 -0.000000236 39 1 -0.000000036 -0.000000076 -0.000000026 40 1 0.000000081 -0.000000086 -0.000000080 41 1 0.000000397 0.000000563 0.000000250 42 1 0.000000592 0.000000738 0.000000268 43 1 0.000000318 0.000000350 0.000000073 44 1 -0.000000206 -0.000000078 0.000000118 45 1 -0.000000297 -0.000000144 0.000000079 46 1 0.000000492 0.000000119 -0.000000328 47 1 0.000000492 -0.000000067 -0.000000578 48 1 0.000000534 0.000000136 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000363 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 0.000000073 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= -1.14D-11 DEPred=-3.36D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.24444524D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 -0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 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-0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000051 0.000004 NO Predicted change in Energy=-3.533955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973623 7.928329 6.666335 2 9 0 -2.012133 10.806843 2.820613 3 9 0 2.347941 9.408350 -0.072972 4 8 0 1.087468 8.426246 4.446932 5 7 0 1.127593 11.186105 5.097244 6 7 0 2.117620 10.906802 5.974741 7 7 0 2.737409 12.579419 4.591094 8 7 0 -0.487004 7.382620 6.488850 9 7 0 3.761043 4.252687 12.000334 10 6 0 3.055586 11.765492 5.631113 11 6 0 1.519789 12.182393 4.282812 12 6 0 -0.105043 10.428618 5.106118 13 6 0 -0.056467 9.192666 4.168625 14 6 0 -1.346568 8.331816 4.367064 15 6 0 -1.353509 7.107224 3.441450 16 6 0 -1.470711 7.876746 5.798027 17 6 0 -2.190340 7.236051 8.031322 18 6 0 -0.870734 7.019015 7.765162 19 6 0 2.981786 4.723937 11.286716 20 6 0 0.123786 6.437850 8.684459 21 6 0 -0.112232 6.381147 10.061854 22 6 0 0.818514 5.818558 10.917108 23 6 0 2.013399 5.306724 10.403144 24 6 0 2.264205 5.366765 9.030199 25 6 0 1.324717 5.928532 8.182367 26 6 0 0.058022 9.654068 2.719145 27 6 0 1.168262 9.311377 1.951947 28 6 0 1.265866 9.754692 0.644583 29 6 0 0.293961 10.539119 0.050124 30 6 0 -0.818780 10.888905 0.804399 31 6 0 -0.913283 10.444043 2.109426 32 1 0 4.001362 11.812139 6.152082 33 1 0 0.892585 12.581583 3.498808 34 1 0 0.947418 8.008181 5.317045 35 1 0 -2.208147 8.960403 4.132006 36 1 0 -2.740260 7.012029 8.932426 37 1 0 -1.024473 6.795816 10.475533 38 1 0 0.629863 5.780423 11.983608 39 1 0 3.192014 4.971258 8.633532 40 1 0 1.514415 5.970851 7.117119 41 1 0 1.950708 8.702600 2.383688 42 1 0 0.410662 10.865229 -0.976117 43 1 0 -1.614044 11.500531 0.395452 44 1 0 -0.926994 11.085928 4.822131 45 1 0 -0.255382 10.105026 6.135531 46 1 0 -0.463316 6.500798 3.615281 47 1 0 -2.237192 6.493046 3.627232 48 1 0 -1.365120 7.414032 2.394271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898968 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654689 4.233164 4.794043 0.000000 5 N 5.467643 3.896764 5.601856 2.835725 0.000000 6 N 5.938885 5.197439 6.234840 3.090076 1.352096 7 N 7.652133 5.369802 5.653395 4.471234 2.188382 8 N 2.551974 5.244739 7.429536 2.781644 4.360045 9 N 9.344389 12.670982 13.203879 9.034405 10.132126 10 C 7.221278 5.873644 6.212364 4.052942 2.082753 11 C 6.630912 4.062590 5.230106 3.784506 1.345254 12 C 4.112720 3.000596 5.820743 2.422004 1.446810 13 C 4.043130 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993367 5.875563 2.437175 3.847285 15 C 3.701199 3.808727 5.598845 2.951132 5.053196 16 C 1.736481 4.212315 7.169138 2.944772 4.265458 17 C 1.719293 6.319319 9.539101 5.000843 5.934679 18 C 2.540948 6.332377 8.803700 4.101890 5.336266 19 C 8.190417 11.559233 12.303982 8.004884 9.138227 20 C 3.986012 7.618066 9.511221 4.779020 6.035036 21 C 4.702220 8.696664 10.859608 6.095002 7.019411 22 C 6.074579 9.922136 11.662230 6.981085 7.923188 23 C 6.760691 10.195636 11.255410 6.787136 7.968961 24 C 6.291606 9.297337 9.960379 5.634844 7.115106 25 C 4.977275 7.980031 9.017025 4.499815 6.099091 26 C 5.267766 2.371651 3.619395 2.356385 3.024314 27 C 6.426001 3.620209 2.345494 2.648572 3.661851 28 C 7.587514 4.072764 1.343772 4.031682 4.679130 29 C 7.827361 3.614604 2.347897 4.942247 5.156254 30 C 6.911632 2.344343 3.604156 4.792340 4.722840 31 C 5.598146 1.358265 4.058460 3.679462 3.693628 32 H 7.999927 6.947764 6.874831 4.781484 3.124603 33 H 6.828876 3.470884 4.994505 4.266585 2.134850 34 H 4.147472 4.777408 5.742319 0.975443 3.190608 35 H 2.841471 2.273216 6.216142 3.353442 4.124633 36 H 2.455449 7.230839 10.617406 6.063922 6.862347 37 H 4.426257 8.698368 11.378464 6.592618 7.268563 38 H 6.772888 10.779867 12.707272 8.000704 8.768759 39 H 7.115421 9.743060 9.808336 5.821827 7.442546 40 H 4.917053 7.367722 8.013025 3.652553 5.606104 41 H 6.571879 4.508087 2.586707 2.253560 3.769443 42 H 8.859224 4.504276 2.586739 5.984661 6.123942 43 H 7.343913 2.553641 4.504882 5.758809 5.451815 44 H 4.190490 2.293794 6.123847 3.357490 2.075344 45 H 3.522583 3.816727 6.768173 2.733664 2.039459 46 H 4.201003 4.644605 5.473594 2.608433 5.165202 47 H 3.440715 4.394329 6.573732 3.932242 5.958819 48 H 4.593726 3.480166 4.883791 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403517 0.000000 9 N 9.126108 11.192816 7.630127 0.000000 10 C 1.317273 1.358438 5.700458 9.874557 0.000000 11 C 2.201626 1.317294 5.650810 11.289978 2.085760 12 C 2.433803 3.601489 3.366890 10.030900 3.471661 13 C 3.305597 4.410705 2.974066 10.015609 4.294552 14 C 4.606058 5.896709 2.478265 10.049566 5.724238 15 C 5.736122 6.928362 3.180145 10.371187 6.777477 16 C 4.699849 6.424958 1.299645 8.886713 5.969721 17 C 6.021831 8.041732 2.302619 7.750643 7.334614 18 C 5.220225 7.349251 1.381459 6.858761 6.519141 19 C 8.197053 10.324711 6.490039 1.156965 9.031875 20 C 5.593700 7.829784 2.467053 5.385128 6.804567 21 C 6.492941 8.744611 3.729579 4.826003 7.658831 22 C 7.211442 9.455678 4.874437 3.504826 8.265123 23 C 7.140202 9.337890 5.087539 2.591576 8.097784 24 C 6.328453 8.482449 4.253385 3.507619 7.288606 25 C 5.503224 7.689423 2.874840 4.829183 6.601128 26 C 4.050949 4.386454 4.434772 11.359038 4.682206 27 C 4.430523 4.484130 5.200336 11.544823 4.808424 28 C 5.519368 5.071437 6.546353 12.862778 5.666736 29 C 6.209832 5.545599 7.213223 13.940854 6.346496 30 C 5.946024 5.462909 6.687084 13.797214 6.251103 31 C 4.933678 4.903677 5.360353 12.570293 5.468128 32 H 2.097515 2.150112 6.315020 9.560602 1.080776 33 H 3.230456 2.143938 6.154091 12.242324 3.145044 34 H 3.194360 4.962589 1.954999 8.166184 4.319768 35 H 5.088850 6.145450 3.317597 10.940951 6.150018 36 H 6.893196 8.935762 3.344482 7.700192 8.190598 37 H 6.857848 9.067989 4.065323 5.629714 8.050649 38 H 8.037392 10.262424 5.831535 3.484041 9.058663 39 H 6.591978 8.627403 4.893823 3.489340 7.429317 40 H 5.102205 7.179811 2.528536 5.643156 6.177482 41 H 4.216874 4.530040 4.953499 10.749834 4.598677 42 H 7.157504 6.272642 8.286140 14.944532 7.173673 43 H 6.738419 6.140240 7.440222 14.700207 7.020527 44 H 3.260410 3.963804 4.084854 10.963460 4.120340 45 H 2.509948 4.179079 2.754991 9.207467 3.738194 46 H 5.625047 6.938767 3.005923 9.654445 6.645544 47 H 6.629964 7.919572 3.470354 10.540724 7.734838 48 H 6.094972 6.952553 4.187798 11.337905 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801046 2.546401 1.563586 0.000000 15 C 5.892459 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527188 1.506703 2.481805 17 C 7.230676 4.806013 4.827233 3.916559 4.667313 18 C 6.670970 4.391149 4.280521 3.673818 4.351476 19 C 10.335408 8.959447 8.936874 8.923733 9.274861 20 C 7.370420 5.364990 5.292849 4.938516 5.488133 21 C 8.349567 6.398546 6.529769 6.144861 6.774785 22 C 9.219765 7.474839 7.595539 7.342147 7.890743 23 C 9.218293 7.666816 7.632438 7.541539 7.939966 24 C 8.339342 6.828917 6.607415 6.601064 6.881219 25 C 7.372609 5.635450 5.354658 5.241000 5.571222 26 C 3.312740 2.514787 1.525448 2.537097 3.000093 27 C 3.714733 3.580269 2.535294 3.621698 3.665547 28 C 4.381201 4.715810 3.805695 4.765108 4.657540 29 C 4.703048 5.072918 4.347159 5.118544 5.098348 30 C 4.386500 4.384754 3.844005 4.416995 4.641237 31 C 3.696662 3.103812 2.557417 3.121885 3.619730 32 H 3.128812 4.457660 5.221275 6.625654 7.626165 33 H 1.080463 2.866001 3.582473 4.881412 5.917502 34 H 4.338352 2.647769 1.931232 2.503913 3.102233 35 H 4.929652 2.743646 2.164489 1.092104 2.154425 36 H 8.154728 5.766981 5.886571 4.952448 5.664182 37 H 8.592920 6.547764 6.816084 6.306856 7.048657 38 H 10.053828 8.333407 8.555022 8.272100 8.869196 39 H 8.586360 7.286701 6.950417 7.077770 7.223701 40 H 6.827634 5.151549 4.641269 4.617595 4.798633 41 H 3.987646 3.823202 2.730369 3.865655 3.818630 42 H 5.533662 6.119654 5.429922 6.168924 6.062161 43 H 5.039585 5.061270 4.689256 5.087828 5.352300 44 H 2.734931 1.090096 2.183880 2.822810 4.232999 45 H 3.301402 1.089498 2.177312 2.731746 4.177412 46 H 6.054654 4.216483 2.778105 2.167474 1.091061 47 H 6.849333 4.714010 3.512352 2.172934 1.092074 48 H 5.884434 4.246132 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718316 3.028606 2.501398 3.717470 1.398619 22 C 5.973415 4.403437 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540446 4.933048 3.762724 2.453572 2.418296 25 C 4.158730 3.753405 2.486607 3.719396 1.397761 26 C 3.869808 6.254691 5.767875 10.308145 6.777415 27 C 4.880028 7.248860 6.573119 10.558001 7.394241 28 C 6.129724 8.535387 7.921593 11.895708 8.771853 29 C 6.575765 8.987855 8.559758 12.934517 9.560393 30 C 5.868086 8.212973 7.964356 12.740883 9.099212 31 C 4.528522 6.854994 6.612109 11.494078 7.768922 32 H 6.749537 7.925231 7.022349 8.811731 7.094470 33 H 5.745177 7.656553 7.228639 11.258724 8.076353 34 H 2.469001 4.220072 3.205839 7.110687 3.805756 35 H 2.119847 4.263610 4.330992 9.801679 5.703158 36 H 3.490551 1.079160 2.204015 6.596958 2.931540 37 H 4.821473 2.743578 2.723888 4.582664 2.157448 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870407 4.631770 2.672966 3.401105 40 H 3.779341 4.020163 2.684686 4.592766 2.146740 41 H 4.903657 7.155055 6.305177 9.805957 6.940206 42 H 7.639347 10.053363 9.635627 13.953609 10.630650 43 H 6.506932 8.764953 8.657316 13.625839 9.867037 44 H 3.398065 5.168800 5.020396 9.876454 6.134031 45 H 2.560501 3.945770 3.543701 8.122196 4.482073 46 H 2.769921 4.798399 4.201911 8.595166 5.103452 47 H 2.685976 4.466571 4.389341 9.435845 5.581470 48 H 3.436685 5.699913 5.408043 10.257084 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040918 9.082736 9.042496 7.942142 6.732825 27 C 8.717597 9.627888 9.390113 8.176962 7.091280 28 C 10.097770 11.009907 10.750476 9.516783 8.453470 29 C 10.848431 11.859604 11.726868 10.548785 9.404964 30 C 10.320831 11.430488 11.459402 10.376060 9.145179 31 C 8.966042 10.097995 10.185444 9.152720 7.891711 32 H 7.855166 8.292105 8.021467 7.269396 6.775198 33 H 9.084526 10.038684 10.092058 9.194086 8.147732 34 H 5.126724 6.014297 5.856840 4.743260 3.560528 35 H 6.797685 8.066566 8.396308 7.543770 6.170802 36 H 2.929189 4.245964 5.260071 5.268883 4.273241 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141724 1.082834 41 H 8.282457 9.078482 8.709052 7.443265 6.458483 42 H 11.925486 12.926099 12.765317 11.566983 10.444343 43 H 11.040962 12.202762 12.315660 11.279307 10.015964 44 H 7.088969 8.242617 8.555279 7.784627 6.554397 45 H 5.413296 6.510802 6.810549 6.097421 4.912163 46 H 6.457235 7.444812 7.323593 6.168204 4.937897 47 H 6.777340 7.933131 8.086276 7.122018 5.809917 48 H 7.837627 8.941619 8.944114 7.835742 6.553167 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656169 5.649903 6.484487 7.252537 7.258364 33 H 3.142405 3.628088 4.034508 4.052584 3.613000 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759143 4.034349 4.986159 5.041294 4.089306 36 H 7.308598 8.324099 9.605185 10.027071 9.207989 37 H 8.336843 9.153559 10.518944 11.155256 10.503643 38 H 10.057952 10.648556 12.032158 12.851695 12.376182 39 H 8.168879 8.220449 9.508659 10.633658 10.601903 40 H 5.918559 6.161001 7.501531 8.503000 8.335556 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728192 3.972038 4.902320 4.955985 4.024016 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319332 3.650764 4.733175 5.439839 5.223303 47 H 4.010573 4.727228 5.639676 5.964323 5.413304 48 H 2.673694 3.195871 3.932199 4.244260 3.860171 31 32 33 34 35 31 C 0.000000 32 H 6.509108 0.000000 33 H 3.124198 4.158894 0.000000 34 H 4.436717 4.949137 4.921890 0.000000 35 H 2.822887 7.125384 4.809201 3.502662 0.000000 36 H 7.853018 8.730454 8.587298 5.259492 5.208007 37 H 9.127632 8.313527 9.264172 5.654040 6.806384 38 H 11.028605 9.041863 10.877345 7.036107 8.933882 39 H 9.453507 7.321905 9.464133 5.025952 8.083239 40 H 7.140039 6.421592 7.561787 2.777132 5.630790 41 H 3.363076 5.298604 4.172484 3.177011 4.518755 42 H 3.383904 8.037474 4.816957 6.932152 6.048094 43 H 2.131886 8.047899 4.133120 6.555889 4.557086 44 H 2.787647 5.156049 2.701672 3.637429 2.575942 45 H 4.093567 4.586325 3.795190 2.552138 3.022841 46 H 4.244909 7.387764 6.231210 2.675514 3.059591 47 H 4.434733 8.578297 6.847063 3.910607 2.518629 48 H 3.076729 7.890730 5.746374 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317726 0.000000 38 H 4.710021 2.458077 0.000000 39 H 6.280602 4.949823 4.294459 0.000000 40 H 4.741481 4.290158 4.949890 2.472455 0.000000 41 H 8.230989 8.829806 10.121375 7.384058 5.482534 42 H 11.088493 12.237648 13.923282 11.611209 9.522273 43 H 9.710557 11.139567 13.116407 11.558354 9.249077 44 H 6.064578 7.097571 9.047593 8.299530 6.114856 45 H 4.854262 5.511622 7.327063 6.669342 4.602945 46 H 5.806708 6.889484 8.470117 6.394042 4.056493 47 H 5.354204 6.961435 8.863231 7.540236 5.150394 48 H 6.693286 8.112030 9.929956 8.103271 5.716624 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461774 5.954638 4.498825 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491743 6.394766 6.057128 4.763917 4.402881 47 H 4.895614 6.878804 5.992297 4.923309 4.823436 48 H 3.557420 5.140397 4.555953 4.423718 4.740253 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724182 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4975276929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000034 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 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2076 979. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 -0.000000586 -0.000000498 2 9 0.000000103 0.000000116 -0.000000161 3 9 0.000000800 0.000000788 0.000000254 4 8 0.000000366 0.000000214 0.000000105 5 7 -0.000000450 0.000000747 0.000000329 6 7 -0.000000107 -0.000000116 0.000000921 7 7 -0.000000362 0.000000361 0.000000775 8 7 -0.000000298 -0.000000051 -0.000000595 9 7 -0.000000469 -0.000000233 -0.000000124 10 6 -0.000000396 0.000000343 0.000000538 11 6 -0.000000395 -0.000000113 0.000000437 12 6 -0.000000115 -0.000000159 -0.000000064 13 6 -0.000000341 0.000000110 0.000000065 14 6 0.000000356 0.000000283 -0.000000168 15 6 0.000000189 0.000000017 -0.000000322 16 6 0.000000374 -0.000000469 -0.000000241 17 6 -0.000000249 -0.000000517 -0.000000616 18 6 -0.000000120 -0.000000482 -0.000000105 19 6 -0.000000197 -0.000000605 0.000000129 20 6 -0.000000246 -0.000000348 -0.000000331 21 6 -0.000000377 -0.000000727 -0.000000210 22 6 -0.000000553 -0.000000478 -0.000000257 23 6 -0.000000307 -0.000000329 -0.000000109 24 6 -0.000000199 -0.000000182 -0.000000209 25 6 0.000000088 -0.000000172 -0.000000238 26 6 0.000000340 0.000000205 0.000000070 27 6 0.000000460 0.000000387 0.000000203 28 6 0.000000192 0.000000788 0.000000440 29 6 0.000000607 0.000000584 0.000000122 30 6 0.000000410 0.000000392 0.000000201 31 6 0.000000180 0.000000345 -0.000000053 32 1 -0.000000429 0.000000296 0.000000862 33 1 -0.000000056 0.000000356 0.000000677 34 1 0.000000107 0.000000049 -0.000000085 35 1 0.000000129 -0.000000127 -0.000000224 36 1 -0.000000315 -0.000000644 -0.000000584 37 1 -0.000000442 -0.000000730 -0.000000321 38 1 -0.000000566 -0.000000683 -0.000000250 39 1 0.000000036 -0.000000049 -0.000000043 40 1 0.000000096 -0.000000077 -0.000000107 41 1 0.000000382 0.000000508 0.000000249 42 1 0.000000588 0.000000740 0.000000326 43 1 0.000000336 0.000000377 0.000000115 44 1 -0.000000222 -0.000000106 0.000000257 45 1 -0.000000227 -0.000000161 0.000000137 46 1 0.000000556 0.000000112 -0.000000313 47 1 0.000000533 -0.000000079 -0.000000592 48 1 0.000000532 0.000000104 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000093 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 7.64D-11 DEPred=-3.53D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.17808225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848644D-03 Quartic linear search produced a step of -0.87129. Iteration 1 RMS(Cart)= 0.00005293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.093465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928278 6.666319 2 9 0 -2.012121 10.806870 2.820628 3 9 0 2.347924 9.408332 -0.072978 4 8 0 1.087454 8.426221 4.446921 5 7 0 1.127615 11.186079 5.097249 6 7 0 2.117646 10.906760 5.974737 7 7 0 2.737450 12.579363 4.591081 8 7 0 -0.487014 7.382628 6.488851 9 7 0 3.761071 4.252770 12.000350 10 6 0 3.055623 11.765433 5.631098 11 6 0 1.519821 12.182358 4.282810 12 6 0 -0.105028 10.428604 5.106127 13 6 0 -0.056472 9.192657 4.168626 14 6 0 -1.346583 8.331825 4.367065 15 6 0 -1.353552 7.107242 3.441438 16 6 0 -1.470725 7.876739 5.798024 17 6 0 -2.190359 7.236007 8.031306 18 6 0 -0.870746 7.019002 7.765157 19 6 0 2.981806 4.724003 11.286729 20 6 0 0.123780 6.437855 8.684458 21 6 0 -0.112271 6.381086 10.061844 22 6 0 0.818483 5.818517 10.917103 23 6 0 2.013411 5.306769 10.403152 24 6 0 2.264250 5.366875 9.030217 25 6 0 1.324754 5.928622 8.182380 26 6 0 0.058018 9.654067 2.719147 27 6 0 1.168249 9.311363 1.951944 28 6 0 1.265856 9.754686 0.644582 29 6 0 0.293962 10.539130 0.050130 30 6 0 -0.818773 10.888928 0.804411 31 6 0 -0.913278 10.444060 2.109436 32 1 0 4.001405 11.812066 6.152059 33 1 0 0.892617 12.581558 3.498812 34 1 0 0.947409 8.008165 5.317039 35 1 0 -2.208154 8.960428 4.132021 36 1 0 -2.740283 7.011969 8.932404 37 1 0 -1.024546 6.795686 10.475516 38 1 0 0.629805 5.780331 11.983597 39 1 0 3.192092 4.971434 8.633559 40 1 0 1.514480 5.970990 7.117139 41 1 0 1.950688 8.702574 2.383678 42 1 0 0.410664 10.865246 -0.976108 43 1 0 -1.614029 11.500568 0.395471 44 1 0 -0.926976 11.085924 4.822153 45 1 0 -0.255362 10.105006 6.135539 46 1 0 -0.463360 6.500806 3.615250 47 1 0 -2.237237 6.493069 3.627229 48 1 0 -1.365177 7.414059 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713656 5.416536 0.000000 4 O 4.654698 4.233166 4.794040 0.000000 5 N 5.467686 3.896761 5.601856 2.835728 0.000000 6 N 5.938931 5.197438 6.234835 3.090079 1.352097 7 N 7.652178 5.369792 5.653372 4.471226 2.188382 8 N 2.551974 5.244736 7.429532 2.781638 4.360025 9 N 9.344392 12.670962 13.203865 9.034390 10.132061 10 C 7.221325 5.873638 6.212347 4.052937 2.082753 11 C 6.630954 4.062581 5.230093 3.784499 1.345253 12 C 4.112760 3.000599 5.820744 2.422004 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497626 14 C 2.845479 2.993369 5.875563 2.437176 3.847284 15 C 3.701170 3.808723 5.598844 2.951137 5.053198 16 C 1.736481 4.212323 7.169136 2.944773 4.265464 17 C 1.719293 6.319335 9.539100 5.000848 5.934704 18 C 2.540949 6.332381 8.803698 4.101890 5.336264 19 C 8.190421 11.559215 12.303970 8.004871 9.138168 20 C 3.986013 7.618062 9.511216 4.779014 6.035013 21 C 4.702220 8.696679 10.859623 6.095021 7.019436 22 C 6.074579 9.922142 11.662240 6.981097 7.923193 23 C 6.760694 10.195622 11.255400 6.787125 7.968910 24 C 6.291611 9.297306 9.960348 5.634806 7.115006 25 C 4.977280 7.980002 9.016995 4.499774 6.098996 26 C 5.267779 2.371652 3.619395 2.356384 3.024313 27 C 6.426006 3.620209 2.345494 2.648569 3.661852 28 C 7.587520 4.072764 1.343772 4.031679 4.679129 29 C 7.827373 3.614604 2.347897 4.942245 5.156251 30 C 6.911649 2.344343 3.604156 4.792339 4.722836 31 C 5.598166 1.358265 4.058460 3.679462 3.693625 32 H 7.999976 6.947758 6.874811 4.781479 3.124604 33 H 6.828917 3.470872 4.994494 4.266580 2.134851 34 H 4.147482 4.777410 5.742317 0.975443 3.190599 35 H 2.841474 2.273220 6.216147 3.353442 4.124627 36 H 2.455447 7.230857 10.617406 6.063928 6.862379 37 H 4.426256 8.698403 11.378497 6.592658 7.268639 38 H 6.772886 10.779883 12.707294 8.000728 8.768792 39 H 7.115426 9.743014 9.808286 5.821768 7.442403 40 H 4.917062 7.367677 8.012973 3.652475 5.605959 41 H 6.571881 4.508087 2.586707 2.253556 3.769445 42 H 8.859234 4.504276 2.586739 5.984659 6.123938 43 H 7.343932 2.553640 4.504883 5.758808 5.451810 44 H 4.190529 2.293799 6.123854 3.357491 2.075344 45 H 3.522633 3.816734 6.768171 2.733661 2.039459 46 H 4.200980 4.644596 5.473577 2.608434 5.165202 47 H 3.440667 4.394333 6.573734 3.932244 5.958819 48 H 4.593698 3.480157 4.883801 3.354591 5.267664 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403496 0.000000 9 N 9.126031 11.192731 7.630128 0.000000 10 C 1.317273 1.358438 5.700438 9.874469 0.000000 11 C 2.201627 1.317294 5.650788 11.289906 2.085760 12 C 2.433803 3.601489 3.366869 10.030850 3.471660 13 C 3.305597 4.410697 2.974058 10.015589 4.294548 14 C 4.606059 5.896702 2.478267 10.049570 5.724235 15 C 5.736127 6.928354 3.180165 10.371226 6.777476 16 C 4.699857 6.424961 1.299644 8.886714 5.969726 17 C 6.021861 8.041761 2.302618 7.750647 7.334646 18 C 5.220225 7.349249 1.381459 6.858762 6.519140 19 C 8.196982 10.324636 6.490041 1.156965 9.031796 20 C 5.593675 7.829759 2.467054 5.385129 6.804542 21 C 6.492974 8.744645 3.729584 4.826003 7.658868 22 C 7.211451 9.455688 4.874442 3.504826 8.265135 23 C 7.140142 9.337828 5.087541 2.591576 8.097719 24 C 6.328331 8.482325 4.253382 3.507619 7.288472 25 C 5.503110 7.689311 2.874835 4.829183 6.601008 26 C 4.050947 4.386440 4.434767 11.359019 4.682197 27 C 4.430520 4.484112 5.200331 11.544806 4.808411 28 C 5.519363 5.071415 6.546350 12.862762 5.666720 29 C 6.209826 5.545576 7.213221 13.940836 6.346479 30 C 5.946019 5.462889 6.687082 13.797195 6.251089 31 C 4.933674 4.903662 5.360349 12.570274 5.468118 32 H 2.097515 2.150111 6.315002 9.560503 1.080776 33 H 3.230457 2.143937 6.154071 12.242258 3.145044 34 H 3.194350 4.962572 1.954995 8.166169 4.319753 35 H 5.088846 6.145440 3.317593 10.940945 6.150011 36 H 6.893233 8.935800 3.344482 7.700200 8.190639 37 H 6.857938 9.068083 4.065334 5.629713 8.050749 38 H 8.037433 10.262470 5.831541 3.484042 9.058712 39 H 6.591802 8.627220 4.893817 3.489340 7.429120 40 H 5.102031 7.179640 2.528526 5.643155 6.177299 41 H 4.216872 4.530024 4.953493 10.749819 4.598666 42 H 7.157496 6.272617 8.286137 14.944515 7.173655 43 H 6.738413 6.140220 7.440220 14.700186 7.020512 44 H 3.260410 3.963808 4.084831 10.963407 4.120343 45 H 2.509947 4.179081 2.754965 9.207410 3.738195 46 H 5.625051 6.938753 3.005953 9.654501 6.645539 47 H 6.629967 7.919564 3.470371 10.540768 7.734835 48 H 6.094982 6.952548 4.187817 11.337948 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801039 2.546400 1.563585 0.000000 15 C 5.892451 3.919368 2.561284 1.535069 0.000000 16 C 5.456884 2.975880 2.527190 1.506704 2.481804 17 C 7.230701 4.806033 4.827241 3.916559 4.667302 18 C 6.670966 4.391145 4.280521 3.673820 4.351486 19 C 10.335344 8.959401 8.936856 8.923737 9.274898 20 C 7.370396 5.364968 5.292841 4.938519 5.488155 21 C 8.349594 6.398562 6.529784 6.144869 6.774796 22 C 9.219771 7.474839 7.595546 7.342154 7.890761 23 C 9.218239 7.666776 7.632422 7.541543 7.940000 24 C 8.339235 6.828841 6.607377 6.601063 6.881265 25 C 7.372510 5.635375 5.354618 5.240998 5.571265 26 C 3.312728 2.514789 1.525449 2.537097 3.000091 27 C 3.714721 3.580270 2.535294 3.621697 3.665546 28 C 4.381187 4.715811 3.805695 4.765108 4.657538 29 C 4.703032 5.072919 4.347160 5.118546 5.098346 30 C 4.386484 4.384756 3.844005 4.416997 4.641234 31 C 3.696648 3.103814 2.557418 3.121887 3.619727 32 H 3.128812 4.457660 5.221271 6.625651 7.626165 33 H 1.080463 2.866002 3.582467 4.881405 5.917491 34 H 4.338338 2.647760 1.931231 2.503918 3.102251 35 H 4.929642 2.743640 2.164487 1.092105 2.154426 36 H 8.154761 5.767006 5.886580 4.952447 5.664168 37 H 8.592999 6.547820 6.816121 6.306869 7.048657 38 H 10.053864 8.333427 8.555040 8.272108 8.869209 39 H 8.586205 7.286596 6.950361 7.077765 7.223757 40 H 6.827484 5.151437 4.641203 4.617589 4.798693 41 H 3.987636 3.823202 2.730368 3.865654 3.818631 42 H 5.533646 6.119655 5.429922 6.168926 6.062159 43 H 5.039569 5.061271 4.689257 5.087831 5.352297 44 H 2.734936 1.090096 2.183880 2.822806 4.232995 45 H 3.301404 1.089498 2.177311 2.731745 4.177414 46 H 6.054641 4.216481 2.778101 2.167473 1.091062 47 H 6.849326 4.714009 3.512353 2.172934 1.092074 48 H 5.884428 4.246135 2.832752 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718320 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793559 24 C 5.540445 4.933054 3.762725 2.453572 2.418297 25 C 4.158728 3.753412 2.486609 3.719396 1.397761 26 C 3.869809 6.254697 5.767875 10.308129 6.777409 27 C 4.880027 7.248862 6.573117 10.557986 7.394235 28 C 6.129724 8.535389 7.921592 11.895694 8.771847 29 C 6.575768 8.987861 8.559759 12.934503 9.560389 30 C 5.868091 8.212983 7.964359 12.740867 9.099208 31 C 4.528527 6.855004 6.612111 11.494061 7.768917 32 H 6.749543 7.925265 7.022350 8.811643 7.094445 33 H 5.745179 7.656576 7.228636 11.258665 8.076331 34 H 2.469005 4.220078 3.205840 7.110674 3.805751 35 H 2.119846 4.263610 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821482 2.743568 2.723889 4.582663 2.157449 38 H 6.860646 5.068819 4.645556 2.670836 3.401869 39 H 6.182468 5.870416 4.631771 2.672967 3.401105 40 H 3.779337 4.020174 2.684689 4.592766 2.146740 41 H 4.903654 7.155053 6.305173 9.805944 6.940199 42 H 7.639350 10.053368 9.635628 13.953595 10.630646 43 H 6.506938 8.764965 8.657319 13.625822 9.867033 44 H 3.398066 5.168816 5.020387 9.876404 6.134006 45 H 2.560506 3.945795 3.543695 8.122143 4.482045 46 H 2.769924 4.798395 4.201930 8.595219 5.103486 47 H 2.685970 4.466547 4.389345 9.435886 5.581488 48 H 3.436685 5.699902 5.408053 10.257125 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082743 9.042482 7.942107 6.732791 27 C 8.717611 9.627897 9.390101 8.176928 7.091246 28 C 10.097784 11.009916 10.750465 9.516751 8.453439 29 C 10.848446 11.859613 11.726857 10.548754 9.404935 30 C 10.320846 11.430495 11.459389 10.376029 9.145150 31 C 8.966056 10.098002 10.185430 9.152688 7.891680 32 H 7.855208 8.292121 8.021396 7.269249 6.775070 33 H 9.084550 10.038688 10.092009 9.193991 8.147644 34 H 5.126742 6.014307 5.856829 4.743224 3.560487 35 H 6.797686 8.066565 8.396304 7.543762 6.170794 36 H 2.929180 4.245960 5.260077 5.268895 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389396 2.141723 1.082834 41 H 8.282472 9.078492 8.709040 7.443230 6.458448 42 H 11.925500 12.926108 12.765306 11.566953 10.444316 43 H 11.040976 12.202768 12.315646 11.279276 10.015936 44 H 7.088978 8.242610 8.555236 7.784552 6.554325 45 H 5.413310 6.510797 6.810501 6.097334 4.912077 46 H 6.457258 7.444844 7.323643 6.168268 4.937958 47 H 6.777337 7.933140 8.086312 7.122076 5.809973 48 H 7.837641 8.941641 8.944151 7.835789 6.553210 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714712 2.388976 1.382002 32 H 5.656159 5.649889 6.484469 7.252519 7.258348 33 H 3.142394 3.628078 4.034495 4.052568 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759145 4.034352 4.986163 5.041301 4.089313 36 H 7.308606 8.324101 9.605188 10.027077 9.208000 37 H 8.336878 9.153593 10.518978 11.155290 10.503677 38 H 10.057971 10.648576 12.032178 12.851715 12.376200 39 H 8.168827 8.220396 9.508608 10.633609 10.601855 40 H 5.918502 6.160943 7.501478 8.502952 8.335510 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972044 4.902326 4.955993 4.024023 45 H 3.460243 4.489878 5.708541 6.125555 5.417831 46 H 3.319320 3.650749 4.733158 5.439823 5.223289 47 H 4.010575 4.727229 5.639679 5.964328 5.413309 48 H 2.673699 3.195881 3.932206 4.244263 3.860169 31 32 33 34 35 31 C 0.000000 32 H 6.509097 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949122 4.921878 0.000000 35 H 2.822892 7.125378 4.809191 3.502663 0.000000 36 H 7.853030 8.730498 8.587328 5.259499 5.208006 37 H 9.127667 8.313635 9.264245 5.654077 6.806391 38 H 11.028623 9.041921 10.877377 7.036128 8.933883 39 H 9.453458 7.321685 9.463995 5.025897 8.083228 40 H 7.139990 6.421397 7.561655 2.777051 5.630779 41 H 3.363077 5.298591 4.172477 3.177008 4.518757 42 H 3.383904 8.037453 4.816941 6.932151 6.048101 43 H 2.131886 8.047883 4.133103 6.555889 4.557094 44 H 2.787653 5.156052 2.701679 3.637421 2.575933 45 H 4.093570 4.586326 3.795194 2.552125 3.022836 46 H 4.244897 7.387760 6.231194 2.675535 3.059591 47 H 4.434737 8.578294 6.847056 3.910619 2.518635 48 H 3.076726 7.890734 5.746365 3.774074 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317699 0.000000 38 H 4.710011 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949889 2.472453 0.000000 41 H 8.230987 8.829840 10.121396 7.384002 5.482470 42 H 11.088499 12.237681 13.923302 11.611161 9.522227 43 H 9.710571 11.139601 13.116423 11.558308 9.249034 44 H 6.064598 7.097618 9.047605 8.299429 6.114754 45 H 4.854293 5.511682 7.327080 6.669227 4.602821 46 H 5.806702 6.889495 8.470143 6.394117 4.056573 47 H 5.354175 6.961410 8.863228 7.540313 5.150477 48 H 6.693271 8.112033 9.929972 8.103328 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954646 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491730 6.394750 6.057114 4.763912 4.402883 47 H 4.895615 6.878810 5.992303 4.923305 4.823436 48 H 3.557435 5.140399 4.555947 4.423716 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985844955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= -0.000018 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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 3.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000364 -0.000000449 2 9 0.000000145 0.000000072 -0.000000013 3 9 0.000000646 0.000000842 0.000000373 4 8 0.000000171 0.000000324 0.000000098 5 7 -0.000000125 0.000000081 0.000000169 6 7 -0.000000339 0.000000020 0.000000708 7 7 -0.000000461 0.000000307 0.000000747 8 7 0.000000053 -0.000000268 -0.000000288 9 7 -0.000000403 -0.000000338 -0.000000006 10 6 -0.000000364 0.000000329 0.000000646 11 6 -0.000000144 0.000000528 0.000000584 12 6 -0.000000342 -0.000000032 0.000000216 13 6 0.000000190 0.000000094 -0.000000028 14 6 0.000000053 -0.000000075 -0.000000190 15 6 0.000000593 0.000000099 -0.000000373 16 6 -0.000000016 -0.000000165 -0.000000384 17 6 -0.000000303 -0.000000759 -0.000000550 18 6 -0.000000213 -0.000000268 -0.000000259 19 6 -0.000000307 -0.000000418 -0.000000087 20 6 -0.000000226 -0.000000415 -0.000000225 21 6 -0.000000340 -0.000000523 -0.000000203 22 6 -0.000000395 -0.000000611 -0.000000209 23 6 -0.000000425 -0.000000308 -0.000000153 24 6 -0.000000035 -0.000000228 -0.000000076 25 6 -0.000000081 -0.000000316 -0.000000204 26 6 0.000000129 0.000000302 0.000000094 27 6 0.000000365 0.000000539 0.000000196 28 6 0.000000498 0.000000665 0.000000216 29 6 0.000000481 0.000000623 0.000000290 30 6 0.000000384 0.000000416 0.000000096 31 6 0.000000249 0.000000187 0.000000030 32 1 -0.000000464 0.000000288 0.000000853 33 1 -0.000000149 0.000000207 0.000000606 34 1 0.000000009 -0.000000016 0.000000024 35 1 0.000000086 -0.000000253 -0.000000322 36 1 -0.000000298 -0.000000749 -0.000000576 37 1 -0.000000482 -0.000000688 -0.000000393 38 1 -0.000000553 -0.000000684 -0.000000309 39 1 -0.000000049 -0.000000046 -0.000000025 40 1 0.000000055 -0.000000044 -0.000000180 41 1 0.000000385 0.000000488 0.000000212 42 1 0.000000598 0.000000741 0.000000276 43 1 0.000000375 0.000000362 0.000000076 44 1 -0.000000180 -0.000000041 0.000000123 45 1 -0.000000249 -0.000000141 0.000000105 46 1 0.000000453 0.000000102 -0.000000320 47 1 0.000000450 -0.000000059 -0.000000582 48 1 0.000000528 0.000000195 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000365 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 0.000000050 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= -7.37D-11 DEPred=-3.09D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.43521748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Quartic linear search produced a step of -0.09728. 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 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 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0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 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0.00367 D101 -3.12496 0.00000 -0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.587444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928261 6.666308 2 9 0 -2.012119 10.806878 2.820639 3 9 0 2.347917 9.408346 -0.072984 4 8 0 1.087454 8.426213 4.446915 5 7 0 1.127616 11.186068 5.097254 6 7 0 2.117648 10.906743 5.974739 7 7 0 2.737450 12.579355 4.591092 8 7 0 -0.487014 7.382619 6.488844 9 7 0 3.761075 4.252805 12.000364 10 6 0 3.055625 11.765418 5.631104 11 6 0 1.519821 12.182352 4.282821 12 6 0 -0.105028 10.428593 5.106131 13 6 0 -0.056472 9.192651 4.168623 14 6 0 -1.346583 8.331817 4.367058 15 6 0 -1.353547 7.107237 3.441427 16 6 0 -1.470725 7.876728 5.798015 17 6 0 -2.190363 7.235991 8.031296 18 6 0 -0.870748 7.018992 7.765149 19 6 0 2.981809 4.724028 11.286739 20 6 0 0.123779 6.437852 8.684454 21 6 0 -0.112262 6.381116 10.061844 22 6 0 0.818494 5.818556 10.917107 23 6 0 2.013412 5.306784 10.403157 24 6 0 2.264240 5.366857 9.030218 25 6 0 1.324743 5.928596 8.182378 26 6 0 0.058016 9.654068 2.719147 27 6 0 1.168245 9.311367 1.951939 28 6 0 1.265852 9.754698 0.644580 29 6 0 0.293959 10.539150 0.050136 30 6 0 -0.818773 10.888946 0.804421 31 6 0 -0.913278 10.444068 2.109442 32 1 0 4.001407 11.812047 6.152062 33 1 0 0.892615 12.581556 3.498827 34 1 0 0.947408 8.008153 5.317031 35 1 0 -2.208154 8.960419 4.132014 36 1 0 -2.740286 7.011951 8.932393 37 1 0 -1.024528 6.795737 10.475514 38 1 0 0.629826 5.780396 11.983603 39 1 0 3.192074 4.971398 8.633562 40 1 0 1.514460 5.970939 7.117134 41 1 0 1.950683 8.702572 2.383668 42 1 0 0.410661 10.865273 -0.976101 43 1 0 -1.614028 11.500591 0.395486 44 1 0 -0.926976 11.085914 4.822163 45 1 0 -0.255357 10.104988 6.135542 46 1 0 -0.463356 6.500802 3.615238 47 1 0 -2.237232 6.493063 3.627214 48 1 0 -1.365171 7.414059 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654699 4.233165 4.794041 0.000000 5 N 5.467688 3.896755 5.601856 2.835727 0.000000 6 N 5.938933 5.197432 6.234835 3.090077 1.352097 7 N 7.652179 5.369785 5.653374 4.471226 2.188382 8 N 2.551974 5.244733 7.429535 2.781639 4.360021 9 N 9.344391 12.670951 13.203877 9.034390 10.132037 10 C 7.221327 5.873631 6.212347 4.052936 2.082753 11 C 6.630955 4.062574 5.230095 3.784500 1.345254 12 C 4.112760 3.000595 5.820745 2.422003 1.446810 13 C 4.043146 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875561 2.437175 3.847284 15 C 3.701171 3.808731 5.598841 2.951134 5.053196 16 C 1.736481 4.212322 7.169136 2.944773 4.265463 17 C 1.719293 6.319332 9.539102 5.000850 5.934702 18 C 2.540948 6.332377 8.803701 4.101891 5.336257 19 C 8.190420 11.559205 12.303981 8.004871 9.138146 20 C 3.986013 7.618056 9.511222 4.779016 6.035002 21 C 4.702219 8.696659 10.859620 6.095012 7.019402 22 C 6.074579 9.922123 11.662240 6.981090 7.923158 23 C 6.760693 10.195613 11.255409 6.787125 7.968891 24 C 6.291610 9.297309 9.960368 5.634817 7.115008 25 C 4.977279 7.980008 9.017014 4.499787 6.099005 26 C 5.267778 2.371651 3.619395 2.356385 3.024311 27 C 6.426005 3.620209 2.345494 2.648571 3.661852 28 C 7.587519 4.072764 1.343772 4.031680 4.679128 29 C 7.827371 3.614604 2.347897 4.942246 5.156248 30 C 6.911647 2.344343 3.604156 4.792339 4.722831 31 C 5.598164 1.358265 4.058460 3.679462 3.693621 32 H 7.999978 6.947751 6.874810 4.781477 3.124603 33 H 6.828915 3.470865 4.994497 4.266580 2.134850 34 H 4.147483 4.777408 5.742319 0.975443 3.190599 35 H 2.841474 2.273223 6.216143 3.353442 4.124629 36 H 2.455448 7.230853 10.617407 6.063930 6.862377 37 H 4.426255 8.698373 11.378484 6.592642 7.268590 38 H 6.772886 10.779856 12.707287 8.000716 8.768745 39 H 7.115425 9.743025 9.808315 5.821786 7.442418 40 H 4.917060 7.367695 8.013003 3.652503 5.605990 41 H 6.571880 4.508087 2.586707 2.253558 3.769448 42 H 8.859232 4.504276 2.586739 5.984660 6.123935 43 H 7.343931 2.553641 4.504882 5.758809 5.451804 44 H 4.190526 2.293795 6.123857 3.357491 2.075345 45 H 3.522636 3.816732 6.768171 2.733658 2.039458 46 H 4.200980 4.644604 5.473578 2.608430 5.165199 47 H 3.440668 4.394342 6.573730 3.932241 5.958818 48 H 4.593698 3.480168 4.883795 3.354585 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.126002 11.192702 7.630128 0.000000 10 C 1.317273 1.358438 5.700434 9.874437 0.000000 11 C 2.201627 1.317294 5.650784 11.289881 2.085760 12 C 2.433803 3.601489 3.366863 10.030831 3.471660 13 C 3.305596 4.410697 2.974057 10.015584 4.294546 14 C 4.606059 5.896702 2.478268 10.049571 5.724235 15 C 5.736123 6.928352 3.180167 10.371237 6.777472 16 C 4.699856 6.424960 1.299644 8.886714 5.969725 17 C 6.021861 8.041759 2.302619 7.750646 7.334645 18 C 5.220219 7.349243 1.381459 6.858762 6.519135 19 C 8.196956 10.324610 6.490041 1.156965 9.031768 20 C 5.593662 7.829748 2.467054 5.385129 6.804530 21 C 6.492937 8.744607 3.729581 4.826003 7.658830 22 C 7.211412 9.455648 4.874439 3.504826 8.265093 23 C 7.140119 9.337807 5.087540 2.591577 8.097695 24 C 6.328332 8.482329 4.253385 3.507619 7.288475 25 C 5.503119 7.689322 2.874840 4.829183 6.601019 26 C 4.050945 4.386439 4.434767 11.359018 4.682195 27 C 4.430520 4.484114 5.200333 11.544811 4.808411 28 C 5.519362 5.071415 6.546352 12.862768 5.666719 29 C 6.209822 5.545572 7.213222 13.940839 6.346474 30 C 5.946014 5.462883 6.687082 13.797193 6.251083 31 C 4.933670 4.903657 5.360349 12.570269 5.468112 32 H 2.097514 2.150111 6.314997 9.560468 1.080776 33 H 3.230456 2.143937 6.154067 12.242235 3.145044 34 H 3.194350 4.962573 1.954995 8.166169 4.319753 35 H 5.088849 6.145442 3.317593 10.940945 6.150013 36 H 6.893233 8.935798 3.344482 7.700197 8.190638 37 H 6.857887 9.068028 4.065327 5.629714 8.050695 38 H 8.037381 10.262414 5.831537 3.484041 9.058656 39 H 6.591817 8.627240 4.893822 3.489341 7.429138 40 H 5.102065 7.179677 2.528534 5.643156 6.177335 41 H 4.216876 4.530030 4.953495 10.749828 4.598670 42 H 7.157493 6.272612 8.286139 14.944519 7.173649 43 H 6.738407 6.140212 7.440220 14.700182 7.020505 44 H 3.260410 3.963809 4.084824 10.963383 4.120342 45 H 2.509945 4.179080 2.754956 9.207384 3.738193 46 H 5.625046 6.938751 3.005956 9.654514 6.645534 47 H 6.629965 7.919563 3.470375 10.540783 7.734833 48 H 6.094978 6.952545 4.187819 11.337958 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546400 1.563585 0.000000 15 C 5.892451 3.919367 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230699 4.806029 4.827241 3.916559 4.667305 18 C 6.670960 4.391137 4.280519 3.673820 4.351489 19 C 10.335321 8.959382 8.936852 8.923738 9.274908 20 C 7.370385 5.364957 5.292839 4.938520 5.488160 21 C 8.349559 6.398532 6.529770 6.144865 6.774803 22 C 9.219735 7.474810 7.595534 7.342151 7.890770 23 C 9.218220 7.666759 7.632418 7.541544 7.940008 24 C 8.339239 6.828841 6.607384 6.601068 6.881272 25 C 7.372520 5.635380 5.354628 5.241003 5.571270 26 C 3.312728 2.514789 1.525449 2.537097 3.000092 27 C 3.714723 3.580271 2.535294 3.621696 3.665542 28 C 4.381187 4.715812 3.805695 4.765107 4.657537 29 C 4.703028 5.072918 4.347159 5.118546 5.098349 30 C 4.386478 4.384754 3.844005 4.416999 4.641240 31 C 3.696644 3.103812 2.557418 3.121889 3.619732 32 H 3.128811 4.457659 5.221269 6.625650 7.626160 33 H 1.080463 2.866003 3.582467 4.881405 5.917492 34 H 4.338339 2.647759 1.931231 2.503917 3.102246 35 H 4.929644 2.743643 2.164488 1.092105 2.154425 36 H 8.154758 5.767002 5.886579 4.952447 5.664170 37 H 8.592948 6.547777 6.816099 6.306860 7.048663 38 H 10.053814 8.333388 8.555023 8.272103 8.869219 39 H 8.586223 7.286606 6.950375 7.077774 7.223763 40 H 6.827518 5.151461 4.641226 4.617600 4.798693 41 H 3.987643 3.823205 2.730369 3.865651 3.818623 42 H 5.533642 6.119654 5.429922 6.168926 6.062163 43 H 5.039562 5.061269 4.689257 5.087833 5.352305 44 H 2.734937 1.090096 2.183881 2.822807 4.232997 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054640 4.216480 2.778101 2.167473 1.091062 47 H 6.849326 4.714009 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832750 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397761 26 C 3.869809 6.254697 5.767874 10.308127 6.777408 27 C 4.880027 7.248863 6.573119 10.557991 7.394238 28 C 6.129724 8.535389 7.921594 11.895700 8.771851 29 C 6.575768 8.987860 8.559760 12.934505 9.560390 30 C 5.868091 8.212981 7.964357 12.740865 9.099207 31 C 4.528527 6.855002 6.612109 11.494056 7.768915 32 H 6.749542 7.925265 7.022344 8.811611 7.094433 33 H 5.745177 7.656572 7.228629 11.258644 8.076320 34 H 2.469005 4.220080 3.205841 7.110674 3.805752 35 H 2.119846 4.263610 4.330989 9.801674 5.703154 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821475 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592767 2.146740 41 H 4.903654 7.155055 6.305177 9.805952 6.940205 42 H 7.639350 10.053368 9.635629 13.953599 10.630648 43 H 6.506938 8.764963 8.657317 13.625818 9.867031 44 H 3.398062 5.168809 5.020377 9.876382 6.133992 45 H 2.560506 3.945792 3.543684 8.122118 4.482029 46 H 2.769924 4.798398 4.201934 8.595231 5.103493 47 H 2.685971 4.466551 4.389350 9.435899 5.581497 48 H 3.436685 5.699904 5.408055 10.257134 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082733 9.042481 7.942118 6.732803 27 C 8.717604 9.627892 9.390106 8.176943 7.091262 28 C 10.097778 11.009912 10.750471 9.516767 8.453456 29 C 10.848436 11.859605 11.726859 10.548768 9.404950 30 C 10.320832 11.430483 11.459387 10.376039 9.145162 31 C 8.966042 10.097988 10.185427 9.152696 7.891690 32 H 7.855169 8.292076 8.021371 7.269251 6.775080 33 H 9.084516 10.038653 10.091991 9.193995 8.147654 34 H 5.126734 6.014301 5.856829 4.743233 3.560499 35 H 6.797680 8.066560 8.396303 7.543766 6.170799 36 H 2.929185 4.245963 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078490 8.709048 7.443248 6.458465 42 H 11.925491 12.926101 12.765309 11.566968 10.444331 43 H 11.040961 12.202754 12.315643 11.279285 10.015947 44 H 7.088945 8.242577 8.555216 7.784549 6.554328 45 H 5.413275 6.510763 6.810479 6.097328 4.912078 46 H 6.457269 7.444857 7.323654 6.168275 4.937963 47 H 6.777352 7.933156 8.086324 7.122082 5.809975 48 H 7.837647 8.941648 8.944159 7.835796 6.553215 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484467 7.252513 7.258342 33 H 3.142394 3.628081 4.034496 4.052565 3.612977 34 H 3.201414 3.615381 4.998362 5.879891 5.637554 35 H 2.759143 4.034349 4.986160 5.041299 4.089312 36 H 7.308605 8.324102 9.605188 10.027077 9.207998 37 H 8.336857 9.153577 10.518961 11.155270 10.503653 38 H 10.057955 10.648565 12.032167 12.851700 12.376180 39 H 8.168845 8.220419 9.508634 10.633632 10.601874 40 H 5.918527 6.160971 7.501506 8.502978 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955994 4.024023 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319322 3.650748 4.733161 5.439829 5.223297 47 H 4.010574 4.727225 5.639677 5.964330 5.413314 48 H 2.673698 3.195875 3.932203 4.244265 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436717 4.949121 4.921879 0.000000 35 H 2.822891 7.125379 4.809192 3.502663 0.000000 36 H 7.853028 8.730498 8.587323 5.259501 5.208006 37 H 9.127642 8.313580 9.264194 5.654063 6.806380 38 H 11.028602 9.041861 10.877328 7.036118 8.933875 39 H 9.453474 7.321704 9.464013 5.025912 8.083235 40 H 7.140012 6.421434 7.561686 2.777078 5.630789 41 H 3.363077 5.298594 4.172483 3.177010 4.518753 42 H 3.383904 8.037447 4.816937 6.932152 6.048099 43 H 2.131886 8.047875 4.133094 6.555889 4.557094 44 H 2.787653 5.156051 2.701680 3.637420 2.575937 45 H 4.093570 4.586324 3.795194 2.552121 3.022843 46 H 4.244903 7.387754 6.231195 2.675530 3.059591 47 H 4.434741 8.578291 6.847056 3.910615 2.518634 48 H 3.076732 7.890728 5.746365 3.774069 2.474200 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829828 10.121390 7.384029 5.482500 42 H 11.088499 12.237661 13.923287 11.611186 9.522254 43 H 9.710568 11.139574 13.116401 11.558325 9.249056 44 H 6.064590 7.097570 9.047562 8.299436 6.114774 45 H 4.854290 5.511635 7.327037 6.669231 4.602840 46 H 5.806704 6.889505 8.470157 6.394123 4.056573 47 H 5.354179 6.961427 8.863248 7.540315 5.150471 48 H 6.693273 8.112036 9.929980 8.103336 5.716684 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572739 7.183110 6.061513 1.771511 0.000000 46 H 3.491724 6.394756 6.057124 4.763913 4.402880 47 H 4.895607 6.878812 5.992311 4.923307 4.823437 48 H 3.557423 5.140402 4.555957 4.423718 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989956243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000029 -0.000000 -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 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2245 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000233 -0.000000411 -0.000000445 2 9 0.000000006 0.000000058 -0.000000042 3 9 0.000000665 0.000000832 0.000000342 4 8 0.000000226 0.000000189 0.000000124 5 7 -0.000000331 0.000000233 0.000000280 6 7 -0.000000307 0.000000181 0.000000325 7 7 -0.000000243 0.000000340 0.000000685 8 7 -0.000000135 -0.000000123 -0.000000364 9 7 -0.000000465 -0.000000358 -0.000000105 10 6 -0.000000208 0.000000315 0.000000975 11 6 -0.000000520 0.000000025 0.000000732 12 6 -0.000000059 0.000000082 0.000000155 13 6 0.000000037 0.000000174 0.000000149 14 6 0.000000185 -0.000000023 -0.000000246 15 6 0.000000386 0.000000013 -0.000000395 16 6 0.000000247 -0.000000369 -0.000000083 17 6 -0.000000327 -0.000000489 -0.000000465 18 6 -0.000000055 -0.000000398 -0.000000562 19 6 -0.000000367 -0.000000341 -0.000000081 20 6 -0.000000175 -0.000000406 -0.000000249 21 6 -0.000000350 -0.000000589 -0.000000154 22 6 -0.000000464 -0.000000579 -0.000000318 23 6 -0.000000268 -0.000000417 -0.000000069 24 6 -0.000000160 -0.000000137 -0.000000068 25 6 0.000000036 -0.000000242 -0.000000259 26 6 0.000000236 0.000000260 0.000000129 27 6 0.000000415 0.000000470 0.000000213 28 6 0.000000396 0.000000708 0.000000311 29 6 0.000000516 0.000000577 0.000000194 30 6 0.000000380 0.000000390 0.000000131 31 6 0.000000352 0.000000244 -0.000000044 32 1 -0.000000407 0.000000350 0.000000879 33 1 -0.000000134 0.000000303 0.000000533 34 1 0.000000109 0.000000091 -0.000000067 35 1 0.000000033 -0.000000192 -0.000000282 36 1 -0.000000317 -0.000000749 -0.000000588 37 1 -0.000000491 -0.000000779 -0.000000368 38 1 -0.000000610 -0.000000756 -0.000000281 39 1 0.000000012 -0.000000025 -0.000000049 40 1 0.000000085 -0.000000029 -0.000000089 41 1 0.000000386 0.000000548 0.000000259 42 1 0.000000589 0.000000733 0.000000306 43 1 0.000000322 0.000000364 0.000000089 44 1 -0.000000155 -0.000000092 0.000000107 45 1 -0.000000334 -0.000000146 0.000000063 46 1 0.000000472 0.000000121 -0.000000316 47 1 0.000000474 -0.000000075 -0.000000605 48 1 0.000000551 0.000000127 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000975 RMS 0.000000369 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 0.000000074 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.77D-11 DEPred=-1.59D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.09849321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37241 0.62759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 0.00000 -0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.882467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928282 6.666317 2 9 0 -2.012121 10.806874 2.820633 3 9 0 2.347918 9.408337 -0.072983 4 8 0 1.087456 8.426222 4.446918 5 7 0 1.127615 11.186076 5.097251 6 7 0 2.117647 10.906753 5.974736 7 7 0 2.737449 12.579363 4.591087 8 7 0 -0.487014 7.382623 6.488848 9 7 0 3.761070 4.252780 12.000356 10 6 0 3.055623 11.765428 5.631101 11 6 0 1.519820 12.182359 4.282817 12 6 0 -0.105029 10.428601 5.106127 13 6 0 -0.056472 9.192657 4.168624 14 6 0 -1.346581 8.331820 4.367062 15 6 0 -1.353542 7.107236 3.441437 16 6 0 -1.470723 7.876737 5.798021 17 6 0 -2.190359 7.236007 8.031303 18 6 0 -0.870746 7.018999 7.765154 19 6 0 2.981805 4.724009 11.286733 20 6 0 0.123779 6.437852 8.684457 21 6 0 -0.112268 6.381097 10.061845 22 6 0 0.818486 5.818530 10.917105 23 6 0 2.013409 5.306772 10.403154 24 6 0 2.264244 5.366864 9.030217 25 6 0 1.324748 5.928608 8.182379 26 6 0 0.058016 9.654068 2.719146 27 6 0 1.168246 9.311366 1.951940 28 6 0 1.265851 9.754691 0.644579 29 6 0 0.293957 10.539138 0.050131 30 6 0 -0.818776 10.888935 0.804414 31 6 0 -0.913279 10.444064 2.109438 32 1 0 4.001406 11.812057 6.152060 33 1 0 0.892614 12.581563 3.498821 34 1 0 0.947409 8.008161 5.317034 35 1 0 -2.208154 8.960420 4.132015 36 1 0 -2.740283 7.011972 8.932402 37 1 0 -1.024539 6.795707 10.475516 38 1 0 0.629812 5.780356 11.983599 39 1 0 3.192083 4.971415 8.633560 40 1 0 1.514470 5.970966 7.117137 41 1 0 1.950685 8.702574 2.383672 42 1 0 0.410658 10.865256 -0.976107 43 1 0 -1.614032 11.500577 0.395477 44 1 0 -0.926977 11.085922 4.822154 45 1 0 -0.255363 10.105001 6.135539 46 1 0 -0.463351 6.500802 3.615254 47 1 0 -2.237227 6.493063 3.627223 48 1 0 -1.365161 7.414052 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233166 4.794041 0.000000 5 N 5.467679 3.896759 5.601858 2.835726 0.000000 6 N 5.938924 5.197435 6.234837 3.090073 1.352097 7 N 7.652171 5.369790 5.653379 4.471224 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360026 9 N 9.344392 12.670959 13.203874 9.034392 10.132055 10 C 7.221318 5.873635 6.212351 4.052933 2.082753 11 C 6.630947 4.062579 5.230099 3.784499 1.345253 12 C 4.112753 3.000596 5.820745 2.422003 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875561 2.437176 3.847284 15 C 3.701176 3.808732 5.598841 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265462 17 C 1.719293 6.319331 9.539101 5.000850 5.934700 18 C 2.540949 6.332379 8.803700 4.101892 5.336262 19 C 8.190421 11.559213 12.303979 8.004873 9.138163 20 C 3.986013 7.618061 9.511221 4.779018 6.035011 21 C 4.702219 8.696672 10.859624 6.095020 7.019425 22 C 6.074579 9.922136 11.662243 6.981097 7.923182 23 C 6.760694 10.195620 11.255408 6.787128 7.968906 24 C 6.291611 9.297309 9.960360 5.634814 7.115011 25 C 4.977280 7.980006 9.017006 4.499783 6.099004 26 C 5.267776 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031680 4.679130 29 C 7.827369 3.614604 2.347897 4.942246 5.156252 30 C 6.911644 2.344343 3.604156 4.792339 4.722835 31 C 5.598161 1.358265 4.058460 3.679462 3.693624 32 H 7.999968 6.947756 6.874813 4.781474 3.124604 33 H 6.828909 3.470872 4.994503 4.266581 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190599 35 H 2.841473 2.273224 6.216143 3.353443 4.124631 36 H 2.455447 7.230852 10.617406 6.063930 6.862373 37 H 4.426255 8.698391 11.378494 6.592654 7.268620 38 H 6.772886 10.779873 12.707294 8.000725 8.768775 39 H 7.115427 9.743021 9.808302 5.821779 7.442414 40 H 4.917062 7.367687 8.012989 3.652491 5.605976 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123939 43 H 7.343927 2.553640 4.504882 5.758809 5.451808 44 H 4.190522 2.293795 6.123855 3.357491 2.075345 45 H 3.522625 3.816730 6.768172 2.733661 2.039459 46 H 4.200983 4.644607 5.473581 2.608430 5.165199 47 H 3.440677 4.394340 6.573728 3.932241 5.958818 48 H 4.593704 3.480171 4.883791 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403496 0.000000 9 N 9.126022 11.192723 7.630128 0.000000 10 C 1.317273 1.358438 5.700438 9.874459 0.000000 11 C 2.201627 1.317294 5.650789 11.289900 2.085760 12 C 2.433803 3.601489 3.366870 10.030847 3.471661 13 C 3.305595 4.410697 2.974059 10.015590 4.294546 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736121 6.928353 3.180161 10.371223 6.777471 16 C 4.699854 6.424959 1.299644 8.886714 5.969723 17 C 6.021856 8.041755 2.302618 7.750647 7.334641 18 C 5.220222 7.349246 1.381459 6.858762 6.519137 19 C 8.196975 10.324629 6.490041 1.156965 9.031788 20 C 5.593671 7.829757 2.467054 5.385129 6.804539 21 C 6.492960 8.744631 3.729583 4.826003 7.658854 22 C 7.211438 9.455674 4.874441 3.504826 8.265120 23 C 7.140136 9.337823 5.087541 2.591576 8.097712 24 C 6.328335 8.482331 4.253383 3.507619 7.288477 25 C 5.503117 7.689320 2.874837 4.829183 6.601016 26 C 4.050946 4.386442 4.434769 11.359022 4.682196 27 C 4.430520 4.484116 5.200333 11.544812 4.808413 28 C 5.519364 5.071420 6.546352 12.862768 5.666723 29 C 6.209825 5.545580 7.213223 13.940841 6.346480 30 C 5.946017 5.462890 6.687083 13.797197 6.251088 31 C 4.933673 4.903662 5.360350 12.570274 5.468117 32 H 2.097515 2.150112 6.315000 9.560492 1.080776 33 H 3.230456 2.143937 6.154073 12.242253 3.145044 34 H 3.194349 4.962573 1.954998 8.166172 4.319752 35 H 5.088849 6.145444 3.317594 10.940946 6.150015 36 H 6.893227 8.935793 3.344482 7.700199 8.190632 37 H 6.857918 9.068061 4.065332 5.629713 8.050727 38 H 8.037415 10.262449 5.831540 3.484041 9.058691 39 H 6.591813 8.627233 4.893819 3.489341 7.429132 40 H 5.102048 7.179660 2.528529 5.643155 6.177317 41 H 4.216873 4.530030 4.953495 10.749827 4.598669 42 H 7.157496 6.272621 8.286139 14.944520 7.173656 43 H 6.738411 6.140221 7.440221 14.700187 7.020512 44 H 3.260411 3.963808 4.084833 10.963402 4.120343 45 H 2.509948 4.179081 2.754965 9.207405 3.738195 46 H 5.625043 6.938752 3.005945 9.654495 6.645532 47 H 6.629963 7.919563 3.470369 10.540768 7.734832 48 H 6.094974 6.952545 4.187813 11.337943 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806029 4.827240 3.916559 4.667304 18 C 6.670964 4.391143 4.280521 3.673819 4.351484 19 C 10.335339 8.959398 8.936857 8.923736 9.274895 20 C 7.370394 5.364967 5.292842 4.938519 5.488152 21 C 8.349581 6.398553 6.529780 6.144868 6.774794 22 C 9.219759 7.474831 7.595543 7.342153 7.890760 23 C 9.218235 7.666774 7.632423 7.541543 7.939997 24 C 8.339242 6.828845 6.607383 6.601064 6.881260 25 C 7.372519 5.635382 5.354625 5.240999 5.571260 26 C 3.312731 2.514789 1.525449 2.537097 3.000092 27 C 3.714726 3.580271 2.535294 3.621696 3.665542 28 C 4.381192 4.715812 3.805695 4.765107 4.657537 29 C 4.703036 5.072919 4.347160 5.118546 5.098348 30 C 4.386486 4.384755 3.844005 4.416998 4.641240 31 C 3.696649 3.103813 2.557418 3.121889 3.619733 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338339 2.647762 1.931231 2.503916 3.102242 35 H 4.929647 2.743645 2.164488 1.092105 2.154425 36 H 8.154754 5.767000 5.886578 4.952447 5.664170 37 H 8.592979 6.547805 6.816113 6.306866 7.048657 38 H 10.053846 8.333415 8.555035 8.272106 8.869208 39 H 8.586218 7.286605 6.950370 7.077768 7.223751 40 H 6.827503 5.151451 4.641215 4.617593 4.798685 41 H 3.987643 3.823205 2.730369 3.865651 3.818623 42 H 5.533650 6.119655 5.429922 6.168926 6.062162 43 H 5.039570 5.061269 4.689257 5.087832 5.352305 44 H 2.734935 1.090096 2.183880 2.822809 4.232998 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054642 4.216480 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158729 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308131 6.777411 27 C 4.880026 7.248862 6.573119 10.557992 7.394239 28 C 6.129724 8.535388 7.921594 11.895701 8.771851 29 C 6.575767 8.987859 8.559760 12.934507 9.560391 30 C 5.868090 8.212980 7.964358 12.740868 9.099209 31 C 4.528527 6.855002 6.612110 11.494061 7.768918 32 H 6.749540 7.925260 7.022346 8.811633 7.094441 33 H 5.745178 7.656571 7.228634 11.258660 8.076329 34 H 2.469005 4.220080 3.205842 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490550 1.079160 2.204015 6.596965 2.931543 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860645 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779340 4.020173 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305176 9.805951 6.940204 42 H 7.639349 10.053367 9.635629 13.953600 10.630649 43 H 6.506938 8.764962 8.657318 13.625823 9.867033 44 H 3.398065 5.168812 5.020386 9.876400 6.134005 45 H 2.560504 3.945790 3.543692 8.122138 4.482043 46 H 2.769922 4.798393 4.201924 8.595212 5.103479 47 H 2.685972 4.466552 4.389346 9.435886 5.581488 48 H 3.436685 5.699904 5.408050 10.257120 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082741 9.042485 7.942115 6.732799 27 C 8.717611 9.627898 9.390106 8.176938 7.091256 28 C 10.097784 11.009918 10.750471 9.516761 8.453450 29 C 10.848444 11.859612 11.726861 10.548763 9.404944 30 C 10.320842 11.430492 11.459391 10.376036 9.145157 31 C 8.966052 10.097998 10.185431 9.152694 7.891687 32 H 7.855193 8.292105 8.021389 7.269253 6.775077 33 H 9.084538 10.038677 10.092006 9.193998 8.147654 34 H 5.126742 6.014308 5.856832 4.743231 3.560495 35 H 6.797685 8.066565 8.396305 7.543765 6.170797 36 H 2.929182 4.245961 5.260077 5.268894 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078494 8.709047 7.443242 6.458459 42 H 11.925498 12.926108 12.765310 11.566963 10.444325 43 H 11.040971 12.202764 12.315647 11.279282 10.015943 44 H 7.088969 8.242601 8.555233 7.784556 6.554331 45 H 5.413300 6.510788 6.810497 6.097338 4.912083 46 H 6.457253 7.444839 7.323636 6.168259 4.937948 47 H 6.777341 7.933143 8.086312 7.122073 5.809968 48 H 7.837639 8.941638 8.944146 7.835782 6.553203 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649890 6.484470 7.252519 7.258348 33 H 3.142399 3.628085 4.034503 4.052574 3.612987 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759144 4.034349 4.986160 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027075 9.207997 37 H 8.336871 9.153589 10.518973 11.155283 10.503669 38 H 10.057967 10.648574 12.032176 12.851711 12.376194 39 H 8.168837 8.220409 9.508623 10.633622 10.601866 40 H 5.918515 6.160958 7.501493 8.502966 8.335522 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972044 4.902326 4.955992 4.024021 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439833 5.223300 47 H 4.010574 4.727225 5.639675 5.964327 5.413312 48 H 2.673697 3.195872 3.932200 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949120 4.921880 0.000000 35 H 2.822891 7.125381 4.809197 3.502663 0.000000 36 H 7.853027 8.730492 8.587321 5.259501 5.208006 37 H 9.127658 8.313613 9.264225 5.654074 6.806389 38 H 11.028616 9.041898 10.877359 7.036127 8.933882 39 H 9.453468 7.321696 9.464008 5.025906 8.083231 40 H 7.140002 6.421415 7.561673 2.777065 5.630783 41 H 3.363076 5.298593 4.172484 3.177009 4.518753 42 H 3.383904 8.037454 4.816947 6.932151 6.048098 43 H 2.131886 8.047882 4.133104 6.555889 4.557093 44 H 2.787651 5.156052 2.701678 3.637422 2.575940 45 H 4.093569 4.586326 3.795193 2.552126 3.022841 46 H 4.244907 7.387751 6.231200 2.675524 3.059591 47 H 4.434740 8.578289 6.847060 3.910613 2.518633 48 H 3.076733 7.890725 5.746370 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829838 10.121397 7.384018 5.482487 42 H 11.088497 12.237675 13.923298 11.611175 9.522241 43 H 9.710566 11.139591 13.116415 11.558318 9.249045 44 H 6.064592 7.097602 9.047592 8.299437 6.114767 45 H 4.854287 5.511665 7.327067 6.669235 4.602835 46 H 5.806700 6.889491 8.470139 6.394107 4.056561 47 H 5.354181 6.961417 8.863233 7.540307 5.150468 48 H 6.693274 8.112032 9.929970 8.103320 5.716672 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954645 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491728 6.394760 6.057127 4.763914 4.402879 47 H 4.895607 6.878809 5.992308 4.923309 4.823436 48 H 3.557419 5.140400 4.555958 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986654864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000000569 -0.000000523 2 9 0.000000095 0.000000047 -0.000000034 3 9 0.000000623 0.000000853 0.000000375 4 8 0.000000121 0.000000191 0.000000108 5 7 -0.000000297 0.000000154 0.000000399 6 7 -0.000000273 0.000000090 0.000000616 7 7 -0.000000393 0.000000367 0.000000859 8 7 0.000000034 -0.000000127 -0.000000295 9 7 -0.000000431 -0.000000312 -0.000000057 10 6 -0.000000410 0.000000286 0.000000569 11 6 -0.000000081 0.000000308 0.000000556 12 6 -0.000000195 -0.000000027 0.000000175 13 6 0.000000053 0.000000132 -0.000000016 14 6 0.000000228 -0.000000013 -0.000000201 15 6 0.000000451 0.000000016 -0.000000371 16 6 -0.000000040 -0.000000270 -0.000000376 17 6 -0.000000228 -0.000000571 -0.000000461 18 6 -0.000000198 -0.000000424 -0.000000238 19 6 -0.000000231 -0.000000488 0.000000037 20 6 -0.000000186 -0.000000403 -0.000000238 21 6 -0.000000387 -0.000000528 -0.000000346 22 6 -0.000000440 -0.000000485 -0.000000230 23 6 -0.000000337 -0.000000342 -0.000000166 24 6 -0.000000146 -0.000000230 -0.000000167 25 6 -0.000000147 -0.000000224 -0.000000172 26 6 0.000000245 0.000000275 0.000000116 27 6 0.000000383 0.000000462 0.000000179 28 6 0.000000507 0.000000641 0.000000232 29 6 0.000000524 0.000000625 0.000000235 30 6 0.000000368 0.000000416 0.000000115 31 6 0.000000212 0.000000254 0.000000038 32 1 -0.000000472 0.000000313 0.000000860 33 1 -0.000000205 0.000000286 0.000000526 34 1 0.000000089 0.000000068 0.000000011 35 1 0.000000130 -0.000000139 -0.000000297 36 1 -0.000000279 -0.000000747 -0.000000588 37 1 -0.000000457 -0.000000685 -0.000000389 38 1 -0.000000535 -0.000000674 -0.000000250 39 1 -0.000000033 -0.000000095 -0.000000026 40 1 0.000000031 -0.000000105 -0.000000162 41 1 0.000000390 0.000000508 0.000000236 42 1 0.000000606 0.000000752 0.000000284 43 1 0.000000356 0.000000381 0.000000089 44 1 -0.000000184 -0.000000056 0.000000128 45 1 -0.000000252 -0.000000135 0.000000131 46 1 0.000000447 0.000000129 -0.000000347 47 1 0.000000452 -0.000000075 -0.000000573 48 1 0.000000534 0.000000172 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000064 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= -3.05D-11 DEPred=-1.88D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.21557099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44793 0.55207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.178687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928272 6.666312 2 9 0 -2.012121 10.806876 2.820635 3 9 0 2.347916 9.408340 -0.072984 4 8 0 1.087455 8.426219 4.446917 5 7 0 1.127616 11.186072 5.097253 6 7 0 2.117646 10.906747 5.974740 7 7 0 2.737452 12.579357 4.591092 8 7 0 -0.487014 7.382622 6.488846 9 7 0 3.761073 4.252793 12.000359 10 6 0 3.055624 11.765421 5.631106 11 6 0 1.519823 12.182355 4.282820 12 6 0 -0.105029 10.428598 5.106128 13 6 0 -0.056473 9.192655 4.168623 14 6 0 -1.346582 8.331819 4.367060 15 6 0 -1.353543 7.107236 3.441433 16 6 0 -1.470724 7.876733 5.798018 17 6 0 -2.190361 7.235999 8.031299 18 6 0 -0.870747 7.018995 7.765151 19 6 0 2.981808 4.724019 11.286735 20 6 0 0.123779 6.437852 8.684455 21 6 0 -0.112264 6.381107 10.061844 22 6 0 0.818491 5.818544 10.917106 23 6 0 2.013411 5.306778 10.403155 24 6 0 2.264242 5.366860 9.030217 25 6 0 1.324745 5.928602 8.182378 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168245 9.311366 1.951939 28 6 0 1.265850 9.754694 0.644579 29 6 0 0.293956 10.539143 0.050133 30 6 0 -0.818776 10.888940 0.804417 31 6 0 -0.913280 10.444066 2.109440 32 1 0 4.001406 11.812050 6.152066 33 1 0 0.892618 12.581559 3.498824 34 1 0 0.947409 8.008158 5.317032 35 1 0 -2.208155 8.960418 4.132014 36 1 0 -2.740285 7.011960 8.932397 37 1 0 -1.024533 6.795723 10.475514 38 1 0 0.629820 5.780377 11.983601 39 1 0 3.192078 4.971406 8.633560 40 1 0 1.514464 5.970952 7.117135 41 1 0 1.950683 8.702573 2.383670 42 1 0 0.410658 10.865263 -0.976105 43 1 0 -1.614031 11.500584 0.395481 44 1 0 -0.926976 11.085920 4.822156 45 1 0 -0.255363 10.104997 6.135540 46 1 0 -0.463352 6.500801 3.615249 47 1 0 -2.237228 6.493063 3.627217 48 1 0 -1.365161 7.414054 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467684 3.896758 5.601859 2.835725 0.000000 6 N 5.938927 5.197435 6.234839 3.090074 1.352097 7 N 7.652175 5.369791 5.653379 4.471222 2.188382 8 N 2.551974 5.244734 7.429534 2.781641 4.360022 9 N 9.344392 12.670955 13.203875 9.034391 10.132045 10 C 7.221321 5.873636 6.212353 4.052933 2.082753 11 C 6.630952 4.062579 5.230098 3.784497 1.345253 12 C 4.112758 3.000595 5.820745 2.422003 1.446810 13 C 4.043145 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701173 3.808733 5.598839 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265462 17 C 1.719293 6.319332 9.539101 5.000850 5.934701 18 C 2.540948 6.332378 8.803700 4.101892 5.336259 19 C 8.190420 11.559209 12.303980 8.004872 9.138153 20 C 3.986013 7.618059 9.511221 4.779017 6.035006 21 C 4.702219 8.696665 10.859621 6.095016 7.019412 22 C 6.074579 9.922130 11.662241 6.981093 7.923169 23 C 6.760693 10.195616 11.255408 6.787127 7.968897 24 C 6.291610 9.297310 9.960364 5.634816 7.115009 25 C 4.977280 7.980008 9.017010 4.499786 6.099004 26 C 5.267776 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031680 4.679130 29 C 7.827369 3.614604 2.347897 4.942246 5.156252 30 C 6.911645 2.344343 3.604156 4.792339 4.722835 31 C 5.598162 1.358265 4.058460 3.679462 3.693624 32 H 7.999971 6.947756 6.874816 4.781474 3.124604 33 H 6.828915 3.470872 4.994499 4.266578 2.134850 34 H 4.147483 4.777409 5.742317 0.975443 3.190598 35 H 2.841474 2.273224 6.216142 3.353443 4.124632 36 H 2.455448 7.230853 10.617406 6.063930 6.862375 37 H 4.426255 8.698382 11.378489 6.592648 7.268604 38 H 6.772886 10.779865 12.707290 8.000720 8.768758 39 H 7.115426 9.743023 9.808309 5.821783 7.442415 40 H 4.917061 7.367691 8.012996 3.652498 5.605984 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859231 4.504276 2.586739 5.984659 6.123939 43 H 7.343929 2.553641 4.504882 5.758808 5.451808 44 H 4.190527 2.293794 6.123854 3.357491 2.075345 45 H 3.522630 3.816729 6.768173 2.733661 2.039459 46 H 4.200980 4.644607 5.473580 2.608430 5.165199 47 H 3.440674 4.394341 6.573727 3.932241 5.958819 48 H 4.593702 3.480172 4.883789 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412258 6.403492 0.000000 9 N 9.126009 11.192708 7.630128 0.000000 10 C 1.317273 1.358438 5.700433 9.874443 0.000000 11 C 2.201627 1.317294 5.650786 11.289888 2.085760 12 C 2.433803 3.601489 3.366867 10.030839 3.471661 13 C 3.305596 4.410697 2.974058 10.015587 4.294546 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736121 6.928352 3.180163 10.371228 6.777471 16 C 4.699853 6.424959 1.299644 8.886714 5.969723 17 C 6.021857 8.041756 2.302619 7.750647 7.334641 18 C 5.220219 7.349243 1.381459 6.858762 6.519133 19 C 8.196962 10.324615 6.490041 1.156965 9.031774 20 C 5.593665 7.829750 2.467054 5.385129 6.804531 21 C 6.492945 8.744616 3.729582 4.826003 7.658838 22 C 7.211422 9.455658 4.874440 3.504826 8.265102 23 C 7.140125 9.337811 5.087540 2.591577 8.097700 24 C 6.328332 8.482327 4.253384 3.507619 7.288473 25 C 5.503117 7.689319 2.874838 4.829183 6.601015 26 C 4.050947 4.386442 4.434768 11.359020 4.682197 27 C 4.430522 4.484117 5.200333 11.544811 4.808415 28 C 5.519366 5.071420 6.546351 12.862768 5.666724 29 C 6.209826 5.545580 7.213222 13.940840 6.346481 30 C 5.946018 5.462890 6.687082 13.797195 6.251089 31 C 4.933673 4.903663 5.360349 12.570271 5.468117 32 H 2.097515 2.150112 6.314995 9.560473 1.080776 33 H 3.230456 2.143937 6.154070 12.242242 3.145044 34 H 3.194347 4.962570 1.954997 8.166170 4.319750 35 H 5.088850 6.145445 3.317594 10.940945 6.150015 36 H 6.893228 8.935795 3.344482 7.700198 8.190634 37 H 6.857899 9.068042 4.065329 5.629713 8.050707 38 H 8.037395 10.262428 5.831538 3.484041 9.058669 39 H 6.591814 8.627233 4.893820 3.489341 7.429132 40 H 5.102056 7.179667 2.528532 5.643155 6.177324 41 H 4.216876 4.530030 4.953495 10.749827 4.598671 42 H 7.157497 6.272620 8.286139 14.944519 7.173657 43 H 6.738411 6.140221 7.440220 14.700184 7.020512 44 H 3.260410 3.963808 4.084831 10.963395 4.120343 45 H 2.509947 4.179081 2.754962 9.207397 3.738195 46 H 5.625043 6.938751 3.005948 9.654501 6.645532 47 H 6.629963 7.919563 3.470373 10.540775 7.734832 48 H 6.094974 6.952544 4.187814 11.337948 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230698 4.806030 4.827240 3.916559 4.667304 18 C 6.670962 4.391141 4.280520 3.673819 4.351485 19 C 10.335327 8.959391 8.936854 8.923737 9.274899 20 C 7.370389 5.364963 5.292841 4.938519 5.488154 21 C 8.349569 6.398543 6.529775 6.144866 6.774798 22 C 9.219745 7.474821 7.595538 7.342151 7.890763 23 C 9.218226 7.666768 7.632421 7.541543 7.940001 24 C 8.339239 6.828844 6.607384 6.601065 6.881264 25 C 7.372519 5.635383 5.354627 5.241001 5.571263 26 C 3.312730 2.514789 1.525449 2.537096 3.000092 27 C 3.714725 3.580271 2.535294 3.621695 3.665541 28 C 4.381191 4.715812 3.805695 4.765107 4.657536 29 C 4.703034 5.072918 4.347159 5.118546 5.098348 30 C 4.386485 4.384754 3.844005 4.416999 4.641240 31 C 3.696649 3.103812 2.557418 3.121889 3.619733 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338337 2.647761 1.931231 2.503916 3.102243 35 H 4.929648 2.743645 2.164489 1.092105 2.154425 36 H 8.154757 5.767003 5.886579 4.952447 5.664170 37 H 8.592963 6.547792 6.816106 6.306863 7.048659 38 H 10.053828 8.333402 8.555029 8.272104 8.869212 39 H 8.586219 7.286607 6.950373 7.077770 7.223755 40 H 6.827510 5.151458 4.641221 4.617596 4.798687 41 H 3.987642 3.823205 2.730369 3.865650 3.818622 42 H 5.533648 6.119654 5.429922 6.168926 6.062162 43 H 5.039569 5.061268 4.689257 5.087833 5.352306 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054641 4.216480 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308129 6.777409 27 C 4.880026 7.248862 6.573119 10.557991 7.394238 28 C 6.129724 8.535389 7.921593 11.895700 8.771851 29 C 6.575767 8.987859 8.559760 12.934506 9.560391 30 C 5.868090 8.212981 7.964358 12.740866 9.099208 31 C 4.528527 6.855002 6.612109 11.494059 7.768917 32 H 6.749539 7.925259 7.022342 8.811616 7.094433 33 H 5.745179 7.656573 7.228632 11.258650 8.076325 34 H 2.469006 4.220080 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805951 6.940204 42 H 7.639349 10.053367 9.635628 13.953599 10.630648 43 H 6.506938 8.764962 8.657317 13.625820 9.867032 44 H 3.398066 5.168814 5.020384 9.876394 6.134001 45 H 2.560505 3.945792 3.543690 8.122131 4.482038 46 H 2.769922 4.798393 4.201926 8.595218 5.103482 47 H 2.685973 4.466553 4.389348 9.435893 5.581493 48 H 3.436685 5.699904 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082737 9.042483 7.942116 6.732801 27 C 8.717607 9.627894 9.390106 8.176941 7.091259 28 C 10.097780 11.009914 10.750470 9.516764 8.453453 29 C 10.848440 11.859608 11.726860 10.548766 9.404947 30 C 10.320837 11.430487 11.459389 10.376038 9.145160 31 C 8.966047 10.097993 10.185429 9.152695 7.891689 32 H 7.855176 8.292085 8.021374 7.269248 6.775075 33 H 9.084527 10.038664 10.091997 9.193995 8.147653 34 H 5.126738 6.014304 5.856830 4.743232 3.560498 35 H 6.797683 8.066563 8.396304 7.543765 6.170798 36 H 2.929184 4.245962 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078492 8.709047 7.443245 6.458462 42 H 11.925494 12.926104 12.765310 11.566966 10.444328 43 H 11.040965 12.202759 12.315645 11.279284 10.015945 44 H 7.088960 8.242592 8.555227 7.784555 6.554332 45 H 5.413289 6.510777 6.810491 6.097336 4.912084 46 H 6.457257 7.444844 7.323641 6.168263 4.937952 47 H 6.777347 7.933150 8.086318 7.122077 5.809971 48 H 7.837641 8.941641 8.944150 7.835786 6.553206 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656160 5.649892 6.484473 7.252521 7.258349 33 H 3.142397 3.628083 4.034499 4.052571 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308605 8.324101 9.605188 10.027076 9.207998 37 H 8.336864 9.153582 10.518966 11.155276 10.503661 38 H 10.057960 10.648569 12.032171 12.851705 12.376187 39 H 8.168841 8.220414 9.508629 10.633628 10.601870 40 H 5.918522 6.160964 7.501499 8.502972 8.335528 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439833 5.223301 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673696 3.195870 3.932199 4.244263 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509097 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949118 4.921878 0.000000 35 H 2.822892 7.125381 4.809198 3.502664 0.000000 36 H 7.853027 8.730492 8.587324 5.259502 5.208006 37 H 9.127650 8.313591 9.264210 5.654069 6.806384 38 H 11.028609 9.041873 10.877343 7.036122 8.933879 39 H 9.453471 7.321696 9.464009 5.025909 8.083233 40 H 7.140007 6.421422 7.561680 2.777072 5.630786 41 H 3.363076 5.298596 4.172482 3.177009 4.518753 42 H 3.383904 8.037455 4.816943 6.932151 6.048098 43 H 2.131886 8.047883 4.133103 6.555889 4.557093 44 H 2.787650 5.156052 2.701679 3.637422 2.575941 45 H 4.093568 4.586326 3.795193 2.552126 3.022842 46 H 4.244907 7.387751 6.231198 2.675526 3.059591 47 H 4.434740 8.578289 6.847059 3.910614 2.518632 48 H 3.076734 7.890725 5.746368 3.774064 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829832 10.121393 7.384023 5.482493 42 H 11.088498 12.237668 13.923292 11.611180 9.522248 43 H 9.710567 11.139582 13.116408 11.558322 9.249051 44 H 6.064595 7.097589 9.047579 8.299439 6.114774 45 H 4.854289 5.511651 7.327053 6.669236 4.602841 46 H 5.806700 6.889495 8.470144 6.394112 4.056563 47 H 5.354181 6.961423 8.863241 7.540310 5.150469 48 H 6.693274 8.112033 9.929973 8.103324 5.716674 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491727 6.394760 6.057128 4.763915 4.402880 47 H 4.895605 6.878809 5.992308 4.923310 4.823437 48 H 3.557417 5.140400 4.555959 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988133954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 -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 4.44D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2602 2512. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000000466 -0.000000484 2 9 0.000000091 0.000000038 -0.000000068 3 9 0.000000632 0.000000857 0.000000379 4 8 0.000000190 0.000000222 0.000000061 5 7 -0.000000351 0.000000045 0.000000403 6 7 -0.000000182 0.000000065 0.000000687 7 7 -0.000000385 0.000000256 0.000000901 8 7 0.000000014 -0.000000319 -0.000000308 9 7 -0.000000495 -0.000000343 -0.000000115 10 6 -0.000000450 0.000000410 0.000000522 11 6 -0.000000029 0.000000441 0.000000526 12 6 -0.000000189 -0.000000072 0.000000143 13 6 0.000000044 0.000000086 0.000000036 14 6 0.000000200 -0.000000055 -0.000000210 15 6 0.000000408 0.000000039 -0.000000377 16 6 -0.000000135 -0.000000158 -0.000000428 17 6 -0.000000156 -0.000000545 -0.000000528 18 6 -0.000000211 -0.000000429 -0.000000088 19 6 0.000000000 -0.000000565 0.000000241 20 6 -0.000000198 -0.000000372 -0.000000279 21 6 -0.000000403 -0.000000590 -0.000000384 22 6 -0.000000674 -0.000000509 -0.000000198 23 6 -0.000000400 -0.000000339 -0.000000245 24 6 -0.000000096 -0.000000148 -0.000000327 25 6 -0.000000110 -0.000000133 -0.000000142 26 6 0.000000260 0.000000292 0.000000103 27 6 0.000000434 0.000000487 0.000000174 28 6 0.000000518 0.000000656 0.000000247 29 6 0.000000493 0.000000601 0.000000217 30 6 0.000000360 0.000000391 0.000000107 31 6 0.000000177 0.000000297 0.000000036 32 1 -0.000000497 0.000000301 0.000000854 33 1 -0.000000225 0.000000292 0.000000510 34 1 0.000000065 0.000000068 0.000000049 35 1 0.000000134 -0.000000133 -0.000000287 36 1 -0.000000273 -0.000000721 -0.000000597 37 1 -0.000000473 -0.000000750 -0.000000371 38 1 -0.000000563 -0.000000756 -0.000000221 39 1 0.000000027 -0.000000049 -0.000000013 40 1 0.000000090 -0.000000037 -0.000000141 41 1 0.000000403 0.000000532 0.000000252 42 1 0.000000598 0.000000736 0.000000279 43 1 0.000000342 0.000000354 0.000000085 44 1 -0.000000212 -0.000000053 0.000000116 45 1 -0.000000264 -0.000000133 0.000000151 46 1 0.000000477 0.000000115 -0.000000337 47 1 0.000000475 -0.000000060 -0.000000571 48 1 0.000000536 0.000000154 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000059 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 2.09D-11 DEPred=-1.18D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.23253639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58069 0.41931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.702135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928283 6.666317 2 9 0 -2.012120 10.806874 2.820635 3 9 0 2.347919 9.408341 -0.072982 4 8 0 1.087457 8.426220 4.446918 5 7 0 1.127614 11.186077 5.097249 6 7 0 2.117650 10.906754 5.974731 7 7 0 2.737441 12.579370 4.591084 8 7 0 -0.487014 7.382619 6.488847 9 7 0 3.761068 4.252778 12.000358 10 6 0 3.055622 11.765433 5.631093 11 6 0 1.519812 12.182363 4.282817 12 6 0 -0.105029 10.428598 5.106129 13 6 0 -0.056471 9.192655 4.168624 14 6 0 -1.346580 8.331818 4.367061 15 6 0 -1.353538 7.107234 3.441436 16 6 0 -1.470723 7.876734 5.798020 17 6 0 -2.190359 7.236009 8.031304 18 6 0 -0.870746 7.018998 7.765154 19 6 0 2.981804 4.724008 11.286734 20 6 0 0.123779 6.437851 8.684457 21 6 0 -0.112265 6.381105 10.061846 22 6 0 0.818489 5.818538 10.917107 23 6 0 2.013408 5.306770 10.403155 24 6 0 2.264239 5.366853 9.030217 25 6 0 1.324743 5.928598 8.182379 26 6 0 0.058017 9.654068 2.719147 27 6 0 1.168248 9.311366 1.951941 28 6 0 1.265853 9.754693 0.644580 29 6 0 0.293959 10.539142 0.050133 30 6 0 -0.818774 10.888938 0.804417 31 6 0 -0.913278 10.444064 2.109440 32 1 0 4.001406 11.812064 6.152049 33 1 0 0.892602 12.581567 3.498824 34 1 0 0.947410 8.008157 5.317033 35 1 0 -2.208153 8.960416 4.132013 36 1 0 -2.740282 7.011974 8.932402 37 1 0 -1.024532 6.795723 10.475517 38 1 0 0.629818 5.780371 11.983602 39 1 0 3.192074 4.971397 8.633559 40 1 0 1.514462 5.970949 7.117136 41 1 0 1.950686 8.702574 2.383672 42 1 0 0.410661 10.865261 -0.976104 43 1 0 -1.614030 11.500580 0.395480 44 1 0 -0.926978 11.085917 4.822159 45 1 0 -0.255358 10.104997 6.135541 46 1 0 -0.463348 6.500799 3.615255 47 1 0 -2.237224 6.493060 3.627220 48 1 0 -1.365155 7.414050 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467678 3.896755 5.601856 2.835727 0.000000 6 N 5.938926 5.197432 6.234829 3.090074 1.352097 7 N 7.652169 5.369783 5.653377 4.471229 2.188382 8 N 2.551974 5.244736 7.429536 2.781642 4.360029 9 N 9.344392 12.670958 13.203877 9.034393 10.132059 10 C 7.221319 5.873630 6.212343 4.052936 2.082753 11 C 6.630943 4.062572 5.230100 3.784504 1.345254 12 C 4.112750 3.000596 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875561 2.437175 3.847285 15 C 3.701178 3.808735 5.598841 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265463 17 C 1.719293 6.319329 9.539101 5.000850 5.934699 18 C 2.540948 6.332378 8.803701 4.101892 5.336263 19 C 8.190421 11.559212 12.303981 8.004874 9.138166 20 C 3.986013 7.618059 9.511222 4.779018 6.035013 21 C 4.702219 8.696667 10.859622 6.095017 7.019421 22 C 6.074579 9.922132 11.662242 6.981095 7.923179 23 C 6.760693 10.195618 11.255409 6.787128 7.968909 24 C 6.291610 9.297311 9.960365 5.634818 7.115020 25 C 4.977280 7.980008 9.017011 4.499787 6.099013 26 C 5.267774 2.371651 3.619395 2.356385 3.024310 27 C 6.426003 3.620209 2.345494 2.648570 3.661851 28 C 7.587517 4.072764 1.343772 4.031680 4.679127 29 C 7.827368 3.614604 2.347897 4.942246 5.156247 30 C 6.911643 2.344343 3.604156 4.792339 4.722830 31 C 5.598159 1.358265 4.058460 3.679462 3.693620 32 H 7.999971 6.947750 6.874803 4.781476 3.124603 33 H 6.828903 3.470863 4.994509 4.266586 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190603 35 H 2.841473 2.273224 6.216141 3.353442 4.124631 36 H 2.455448 7.230849 10.617406 6.063930 6.862372 37 H 4.426255 8.698384 11.378490 6.592649 7.268611 38 H 6.772886 10.779867 12.707292 8.000722 8.768769 39 H 7.115426 9.743024 9.808309 5.821785 7.442428 40 H 4.917061 7.367691 8.012996 3.652499 5.605992 41 H 6.571879 4.508087 2.586707 2.253558 3.769447 42 H 8.859230 4.504276 2.586739 5.984660 6.123934 43 H 7.343926 2.553641 4.504882 5.758809 5.451803 44 H 4.190514 2.293796 6.123857 3.357491 2.075345 45 H 3.522624 3.816733 6.768171 2.733659 2.039459 46 H 4.200984 4.644610 5.473584 2.608430 5.165200 47 H 3.440681 4.394341 6.573728 3.932241 5.958819 48 H 4.593707 3.480174 4.883789 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412269 6.403502 0.000000 9 N 9.126029 11.192734 7.630128 0.000000 10 C 1.317273 1.358438 5.700445 9.874470 0.000000 11 C 2.201627 1.317294 5.650793 11.289906 2.085760 12 C 2.433804 3.601489 3.366870 10.030845 3.471661 13 C 3.305595 4.410698 2.974059 10.015589 4.294546 14 C 4.606059 5.896704 2.478267 10.049569 5.724235 15 C 5.736121 6.928353 3.180160 10.371223 6.777471 16 C 4.699858 6.424961 1.299644 8.886714 5.969727 17 C 6.021860 8.041756 2.302619 7.750647 7.334645 18 C 5.220228 7.349250 1.381460 6.858763 6.519144 19 C 8.196981 10.324639 6.490041 1.156965 9.031799 20 C 5.593678 7.829763 2.467054 5.385129 6.804547 21 C 6.492960 8.744630 3.729583 4.826004 7.658855 22 C 7.211438 9.455675 4.874440 3.504826 8.265123 23 C 7.140142 9.337832 5.087540 2.591577 8.097723 24 C 6.328348 8.482348 4.253383 3.507620 7.288495 25 C 5.503131 7.689336 2.874837 4.829184 6.601033 26 C 4.050942 4.386439 4.434769 11.359022 4.682192 27 C 4.430515 4.484116 5.200334 11.544813 4.808408 28 C 5.519357 5.071416 6.546352 12.862770 5.666715 29 C 6.209818 5.545572 7.213223 13.940842 6.346471 30 C 5.946011 5.462881 6.687083 13.797198 6.251079 31 C 4.933668 4.903656 5.360350 12.570274 5.468110 32 H 2.097514 2.150111 6.315008 9.560506 1.080776 33 H 3.230457 2.143937 6.154074 12.242258 3.145044 34 H 3.194353 4.962580 1.954998 8.166172 4.319759 35 H 5.088851 6.145444 3.317594 10.940946 6.150015 36 H 6.893231 8.935793 3.344482 7.700199 8.190636 37 H 6.857913 9.068053 4.065330 5.629714 8.050722 38 H 8.037412 10.262446 5.831539 3.484041 9.058690 39 H 6.591830 8.627257 4.893820 3.489341 7.429155 40 H 5.102068 7.179683 2.528530 5.643156 6.177341 41 H 4.216869 4.530033 4.953496 10.749828 4.598666 42 H 7.157488 6.272612 8.286140 14.944522 7.173645 43 H 6.738405 6.140210 7.440221 14.700187 7.020502 44 H 3.260411 3.963807 4.084830 10.963398 4.120343 45 H 2.509948 4.179081 2.754965 9.207400 3.738195 46 H 5.625044 6.938755 3.005944 9.654493 6.645534 47 H 6.629964 7.919564 3.470369 10.540769 7.734833 48 H 6.094972 6.952544 4.187811 11.337942 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230695 4.806025 4.827239 3.916559 4.667305 18 C 6.670966 4.391140 4.280520 3.673819 4.351484 19 C 10.335345 8.959396 8.936857 8.923736 9.274894 20 C 7.370398 5.364965 5.292842 4.938519 5.488151 21 C 8.349578 6.398545 6.529777 6.144866 6.774795 22 C 9.219757 7.474824 7.595540 7.342152 7.890760 23 C 9.218241 7.666772 7.632423 7.541542 7.939996 24 C 8.339254 6.828848 6.607385 6.601064 6.881258 25 C 7.372531 5.635385 5.354628 5.241000 5.571258 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714728 3.580271 2.535294 3.621696 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072919 4.347160 5.118546 5.098350 30 C 4.386479 4.384755 3.844005 4.416999 4.641242 31 C 3.696644 3.103813 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625651 7.626158 33 H 1.080463 2.866002 3.582471 4.881407 5.917496 34 H 4.338346 2.647762 1.931231 2.503915 3.102240 35 H 4.929646 2.743646 2.164489 1.092105 2.154425 36 H 8.154751 5.766997 5.886577 4.952447 5.664172 37 H 8.592969 6.547793 6.816107 6.306864 7.048658 38 H 10.053840 8.333406 8.555031 8.272105 8.869209 39 H 8.586236 7.286611 6.950375 7.077769 7.223748 40 H 6.827522 5.151460 4.641222 4.617594 4.798681 41 H 3.987648 3.823205 2.730369 3.865651 3.818622 42 H 5.533645 6.119655 5.429922 6.168926 6.062164 43 H 5.039561 5.061269 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183880 2.822808 4.232998 45 H 3.301404 1.089498 2.177311 2.731748 4.177414 46 H 6.054646 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719397 1.397762 26 C 3.869809 6.254695 5.767875 10.308131 6.777410 27 C 4.880027 7.248862 6.573119 10.557993 7.394239 28 C 6.129724 8.535388 7.921594 11.895702 8.771852 29 C 6.575767 8.987859 8.559760 12.934508 9.560391 30 C 5.868090 8.212979 7.964358 12.740869 9.099209 31 C 4.528526 6.855000 6.612109 11.494061 7.768917 32 H 6.749545 7.925266 7.022355 8.811647 7.094452 33 H 5.745177 7.656566 7.228633 11.258665 8.076330 34 H 2.469005 4.220080 3.205842 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821478 2.743571 2.723888 4.582664 2.157449 38 H 6.860644 5.068821 4.645556 2.670836 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779340 4.020171 2.684689 4.592767 2.146740 41 H 4.903654 7.155055 6.305177 9.805953 6.940205 42 H 7.639349 10.053366 9.635629 13.953601 10.630649 43 H 6.506937 8.764960 8.657317 13.625823 9.867033 44 H 3.398061 5.168804 5.020380 9.876396 6.133999 45 H 2.560505 3.945788 3.543689 8.122134 4.482039 46 H 2.769921 4.798394 4.201924 8.595211 5.103478 47 H 2.685973 4.466556 4.389348 9.435887 5.581490 48 H 3.436685 5.699906 5.408051 10.257119 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082739 9.042485 7.942117 6.732802 27 C 8.717609 9.627896 9.390107 8.176942 7.091260 28 C 10.097782 11.009916 10.750472 9.516765 8.453453 29 C 10.848441 11.859609 11.726861 10.548767 9.404948 30 C 10.320838 11.430489 11.459390 10.376039 9.145160 31 C 8.966048 10.097995 10.185431 9.152696 7.891689 32 H 7.855197 8.292110 8.021402 7.269274 6.775097 33 H 9.084533 10.038673 10.092010 9.194008 8.147663 34 H 5.126739 6.014306 5.856832 4.743233 3.560499 35 H 6.797684 8.066564 8.396305 7.543765 6.170797 36 H 2.929183 4.245962 5.260077 5.268892 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078493 8.709049 7.443246 6.458463 42 H 11.925496 12.926105 12.765311 11.566966 10.444328 43 H 11.040967 12.202761 12.315647 11.279285 10.015946 44 H 7.088958 8.242592 8.555228 7.784556 6.554332 45 H 5.413291 6.510779 6.810493 6.097338 4.912084 46 H 6.457253 7.444838 7.323634 6.168256 4.937945 47 H 6.777345 7.933147 8.086313 7.122071 5.809966 48 H 7.837639 8.941637 8.944145 7.835780 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649884 6.484461 7.252508 7.258338 33 H 3.142400 3.628090 4.034506 4.052573 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308603 8.324101 9.605187 10.027075 9.207996 37 H 8.336865 9.153584 10.518968 11.155278 10.503662 38 H 10.057962 10.648571 12.032173 12.851707 12.376189 39 H 8.168843 8.220416 9.508629 10.633628 10.601871 40 H 5.918522 6.160965 7.501500 8.502972 8.335528 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024023 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319328 3.650755 4.733167 5.439836 5.223304 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673696 3.195870 3.932199 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949126 4.921886 0.000000 35 H 2.822891 7.125382 4.809193 3.502663 0.000000 36 H 7.853025 8.730498 8.587315 5.259501 5.208006 37 H 9.127651 8.313610 9.264212 5.654070 6.806387 38 H 11.028611 9.041899 10.877351 7.036124 8.933881 39 H 9.453472 7.321724 9.464024 5.025910 8.083232 40 H 7.140007 6.421441 7.561690 2.777073 5.630785 41 H 3.363077 5.298589 4.172492 3.177009 4.518752 42 H 3.383904 8.037441 4.816945 6.932151 6.048097 43 H 2.131886 8.047871 4.133096 6.555889 4.557093 44 H 2.787653 5.156052 2.701677 3.637422 2.575940 45 H 4.093570 4.586326 3.795192 2.552125 3.022846 46 H 4.244910 7.387753 6.231203 2.675521 3.059591 47 H 4.434740 8.578291 6.847058 3.910612 2.518632 48 H 3.076735 7.890721 5.746369 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317707 0.000000 38 H 4.710015 2.458076 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829833 10.121394 7.384024 5.482494 42 H 11.088497 12.237669 13.923294 11.611181 9.522248 43 H 9.710565 11.139584 13.116410 11.558323 9.249051 44 H 6.064584 7.097587 9.047580 8.299441 6.114773 45 H 4.854284 5.511653 7.327056 6.669238 4.602841 46 H 5.806702 6.889492 8.470139 6.394103 4.056555 47 H 5.354186 6.961422 8.863238 7.540303 5.150463 48 H 6.693277 8.112032 9.929970 8.103317 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491729 6.394764 6.057131 4.763915 4.402879 47 H 4.895606 6.878810 5.992309 4.923308 4.823438 48 H 3.557416 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986458711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 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 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3113 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2449 1408. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000200 -0.000000510 -0.000000536 2 9 0.000000125 0.000000040 -0.000000060 3 9 0.000000656 0.000000839 0.000000345 4 8 0.000000188 0.000000159 0.000000110 5 7 -0.000000235 0.000000204 0.000000409 6 7 -0.000000347 0.000000176 0.000000393 7 7 -0.000000244 0.000000335 0.000000686 8 7 -0.000000062 -0.000000165 -0.000000212 9 7 -0.000000339 -0.000000378 0.000000012 10 6 -0.000000332 0.000000270 0.000000918 11 6 -0.000000456 0.000000145 0.000000615 12 6 -0.000000104 0.000000020 0.000000131 13 6 0.000000019 0.000000138 0.000000040 14 6 0.000000196 -0.000000005 -0.000000258 15 6 0.000000392 0.000000027 -0.000000390 16 6 0.000000122 -0.000000283 -0.000000228 17 6 -0.000000156 -0.000000556 -0.000000502 18 6 -0.000000098 -0.000000413 -0.000000401 19 6 -0.000000584 -0.000000274 -0.000000259 20 6 -0.000000204 -0.000000384 -0.000000316 21 6 -0.000000352 -0.000000598 -0.000000276 22 6 -0.000000301 -0.000000608 -0.000000273 23 6 -0.000000251 -0.000000392 -0.000000135 24 6 -0.000000173 -0.000000203 0.000000020 25 6 -0.000000030 -0.000000230 -0.000000137 26 6 0.000000256 0.000000270 0.000000062 27 6 0.000000355 0.000000483 0.000000238 28 6 0.000000488 0.000000650 0.000000314 29 6 0.000000503 0.000000615 0.000000195 30 6 0.000000348 0.000000408 0.000000148 31 6 0.000000239 0.000000232 0.000000076 32 1 -0.000000415 0.000000334 0.000000875 33 1 -0.000000154 0.000000298 0.000000547 34 1 0.000000086 0.000000103 0.000000003 35 1 0.000000115 -0.000000128 -0.000000283 36 1 -0.000000315 -0.000000736 -0.000000571 37 1 -0.000000484 -0.000000715 -0.000000364 38 1 -0.000000571 -0.000000698 -0.000000295 39 1 -0.000000063 -0.000000037 -0.000000024 40 1 0.000000055 -0.000000073 -0.000000113 41 1 0.000000378 0.000000538 0.000000229 42 1 0.000000599 0.000000747 0.000000271 43 1 0.000000343 0.000000371 0.000000080 44 1 -0.000000193 -0.000000073 0.000000118 45 1 -0.000000274 -0.000000153 0.000000064 46 1 0.000000469 0.000000126 -0.000000336 47 1 0.000000471 -0.000000071 -0.000000576 48 1 0.000000534 0.000000153 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000918 RMS 0.000000362 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 0.000000033 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= -1.36D-12 DEPred=-3.70D-12 R= 3.69D-01 Trust test= 3.69D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.00208767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 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0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.160178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928266 6.666308 2 9 0 -2.012122 10.806876 2.820637 3 9 0 2.347915 9.408345 -0.072986 4 8 0 1.087455 8.426219 4.446916 5 7 0 1.127615 11.186069 5.097257 6 7 0 2.117642 10.906744 5.974747 7 7 0 2.737453 12.579354 4.591101 8 7 0 -0.487013 7.382619 6.488844 9 7 0 3.761076 4.252802 12.000361 10 6 0 3.055621 11.765418 5.631116 11 6 0 1.519825 12.182352 4.282825 12 6 0 -0.105031 10.428597 5.106128 13 6 0 -0.056473 9.192654 4.168622 14 6 0 -1.346582 8.331817 4.367058 15 6 0 -1.353541 7.107235 3.441429 16 6 0 -1.470724 7.876729 5.798015 17 6 0 -2.190361 7.235994 8.031296 18 6 0 -0.870747 7.018993 7.765149 19 6 0 2.981809 4.724025 11.286736 20 6 0 0.123780 6.437852 8.684453 21 6 0 -0.112257 6.381123 10.061844 22 6 0 0.818498 5.818561 10.917107 23 6 0 2.013412 5.306782 10.403155 24 6 0 2.264237 5.366848 9.030215 25 6 0 1.324739 5.928587 8.182375 26 6 0 0.058015 9.654070 2.719146 27 6 0 1.168245 9.311368 1.951938 28 6 0 1.265849 9.754697 0.644578 29 6 0 0.293955 10.539147 0.050133 30 6 0 -0.818777 10.888943 0.804418 31 6 0 -0.913281 10.444067 2.109441 32 1 0 4.001401 11.812046 6.152079 33 1 0 0.892623 12.581557 3.498826 34 1 0 0.947409 8.008158 5.317031 35 1 0 -2.208155 8.960416 4.132011 36 1 0 -2.740285 7.011954 8.932393 37 1 0 -1.024521 6.795751 10.475514 38 1 0 0.629833 5.780407 11.983603 39 1 0 3.192068 4.971382 8.633557 40 1 0 1.514453 5.970926 7.117131 41 1 0 1.950683 8.702575 2.383668 42 1 0 0.410657 10.865269 -0.976104 43 1 0 -1.614033 11.500587 0.395483 44 1 0 -0.926977 11.085919 4.822155 45 1 0 -0.255367 10.104994 6.135539 46 1 0 -0.463351 6.500799 3.615247 47 1 0 -2.237227 6.493062 3.627212 48 1 0 -1.365157 7.414054 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794042 0.000000 5 N 5.467683 3.896759 5.601860 2.835724 0.000000 6 N 5.938924 5.197435 6.234845 3.090074 1.352097 7 N 7.652175 5.369794 5.653383 4.471220 2.188382 8 N 2.551974 5.244733 7.429535 2.781640 4.360020 9 N 9.344391 12.670952 13.203877 9.034390 10.132037 10 C 7.221319 5.873637 6.212360 4.052932 2.082753 11 C 6.630953 4.062582 5.230098 3.784495 1.345253 12 C 4.112758 3.000593 5.820745 2.422003 1.446810 13 C 4.043145 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847284 15 C 3.701173 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319330 9.539101 5.000850 5.934699 18 C 2.540948 6.332376 8.803700 4.101891 5.336255 19 C 8.190420 11.559206 12.303981 8.004871 9.138146 20 C 3.986013 7.618056 9.511222 4.779017 6.035001 21 C 4.702219 8.696657 10.859618 6.095010 7.019396 22 C 6.074579 9.922122 11.662238 6.981088 7.923153 23 C 6.760692 10.195614 11.255410 6.787126 7.968891 24 C 6.291609 9.297312 9.960370 5.634821 7.115013 25 C 4.977278 7.980011 9.017016 4.499792 6.099011 26 C 5.267776 2.371651 3.619395 2.356385 3.024314 27 C 6.426004 3.620209 2.345494 2.648571 3.661855 28 C 7.587517 4.072764 1.343772 4.031680 4.679132 29 C 7.827369 3.614604 2.347897 4.942247 5.156253 30 C 6.911645 2.344343 3.604157 4.792339 4.722836 31 C 5.598162 1.358265 4.058460 3.679462 3.693625 32 H 7.999968 6.947758 6.874826 4.781474 3.124604 33 H 6.828917 3.470876 4.994495 4.266575 2.134850 34 H 4.147483 4.777408 5.742319 0.975443 3.190595 35 H 2.841474 2.273224 6.216141 3.353442 4.124632 36 H 2.455448 7.230852 10.617406 6.063930 6.862373 37 H 4.426255 8.698369 11.378481 6.592638 7.268579 38 H 6.772886 10.779854 12.707285 8.000713 8.768737 39 H 7.115425 9.743029 9.808319 5.821792 7.442427 40 H 4.917059 7.367700 8.013007 3.652512 5.606002 41 H 6.571879 4.508087 2.586707 2.253559 3.769450 42 H 8.859230 4.504276 2.586739 5.984660 6.123940 43 H 7.343928 2.553641 4.504882 5.758809 5.451809 44 H 4.190530 2.293792 6.123853 3.357491 2.075345 45 H 3.522629 3.816726 6.768173 2.733662 2.039458 46 H 4.200979 4.644609 5.473582 2.608431 5.165199 47 H 3.440674 4.394340 6.573725 3.932242 5.958818 48 H 4.593702 3.480173 4.883787 3.354580 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403488 0.000000 9 N 9.125999 11.192695 7.630127 0.000000 10 C 1.317273 1.358438 5.700428 9.874430 0.000000 11 C 2.201627 1.317294 5.650783 11.289878 2.085760 12 C 2.433803 3.601489 3.366867 10.030836 3.471661 13 C 3.305596 4.410697 2.974058 10.015585 4.294547 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736121 6.928352 3.180164 10.371230 6.777471 16 C 4.699851 6.424957 1.299644 8.886713 5.969720 17 C 6.021852 8.041753 2.302619 7.750646 7.334636 18 C 5.220212 7.349238 1.381459 6.858762 6.519127 19 C 8.196953 10.324603 6.490040 1.156965 9.031761 20 C 5.593657 7.829743 2.467054 5.385129 6.804523 21 C 6.492924 8.744595 3.729580 4.826003 7.658815 22 C 7.211401 9.455636 4.874439 3.504826 8.265079 23 C 7.140115 9.337800 5.087540 2.591577 8.097688 24 C 6.328336 8.482330 4.253385 3.507619 7.288475 25 C 5.503123 7.689324 2.874840 4.829183 6.601020 26 C 4.050950 4.386444 4.434767 11.359019 4.682201 27 C 4.430527 4.484119 5.200333 11.544812 4.808420 28 C 5.519371 5.071424 6.546352 12.862768 5.666731 29 C 6.209831 5.545585 7.213222 13.940840 6.346487 30 C 5.946021 5.462895 6.687082 13.797194 6.251094 31 C 4.933675 4.903666 5.360349 12.570270 5.468121 32 H 2.097515 2.150112 6.314990 9.560457 1.080776 33 H 3.230456 2.143937 6.154068 12.242233 3.145044 34 H 3.194345 4.962567 1.954996 8.166169 4.319747 35 H 5.088849 6.145447 3.317594 10.940945 6.150016 36 H 6.893223 8.935792 3.344482 7.700197 8.190628 37 H 6.857869 9.068012 4.065325 5.629714 8.050674 38 H 8.037367 10.262399 5.831536 3.484041 9.058637 39 H 6.591827 8.627245 4.893823 3.489340 7.429145 40 H 5.102077 7.179685 2.528536 5.643155 6.177344 41 H 4.216881 4.530031 4.953495 10.749828 4.598676 42 H 7.157502 6.272626 8.286139 14.944520 7.173664 43 H 6.738414 6.140226 7.440220 14.700183 7.020517 44 H 3.260410 3.963809 4.084831 10.963392 4.120343 45 H 2.509946 4.179081 2.754961 9.207394 3.738194 46 H 5.625044 6.938751 3.005948 9.654502 6.645533 47 H 6.629963 7.919563 3.470375 10.540780 7.734832 48 H 6.094974 6.952544 4.187815 11.337949 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975879 2.527189 1.506703 2.481804 17 C 7.230697 4.806030 4.827240 3.916559 4.667304 18 C 6.670959 4.391140 4.280520 3.673819 4.351486 19 C 10.335319 8.959388 8.936853 8.923736 9.274901 20 C 7.370384 5.364961 5.292840 4.938519 5.488156 21 C 8.349552 6.398532 6.529769 6.144864 6.774800 22 C 9.219728 7.474811 7.595533 7.342150 7.890766 23 C 9.218218 7.666765 7.632420 7.541542 7.940002 24 C 8.339243 6.828850 6.607388 6.601067 6.881264 25 C 7.372525 5.635390 5.354633 5.241003 5.571262 26 C 3.312732 2.514788 1.525448 2.537096 3.000092 27 C 3.714726 3.580272 2.535294 3.621695 3.665541 28 C 4.381192 4.715812 3.805695 4.765106 4.657535 29 C 4.703036 5.072918 4.347159 5.118545 5.098348 30 C 4.386488 4.384753 3.844005 4.416998 4.641241 31 C 3.696652 3.103811 2.557417 3.121888 3.619734 32 H 3.128812 4.457660 5.221270 6.625649 7.626157 33 H 1.080463 2.866002 3.582467 4.881409 5.917495 34 H 4.338334 2.647761 1.931231 2.503916 3.102244 35 H 4.929650 2.743645 2.164488 1.092105 2.154425 36 H 8.154756 5.767002 5.886579 4.952447 5.664170 37 H 8.592937 6.547773 6.816095 6.306858 7.048662 38 H 10.053804 8.333388 8.555020 8.272102 8.869216 39 H 8.586231 7.286618 6.950381 7.077773 7.223754 40 H 6.827528 5.151475 4.641233 4.617600 4.798684 41 H 3.987642 3.823206 2.730369 3.865650 3.818621 42 H 5.533651 6.119654 5.429922 6.168925 6.062162 43 H 5.039572 5.061267 4.689256 5.087833 5.352306 44 H 2.734937 1.090096 2.183881 2.822811 4.233000 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054642 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246133 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573119 10.557991 7.394238 28 C 6.129724 8.535389 7.921594 11.895701 8.771851 29 C 6.575767 8.987859 8.559759 12.934506 9.560390 30 C 5.868090 8.212980 7.964357 12.740865 9.099207 31 C 4.528526 6.855001 6.612108 11.494057 7.768915 32 H 6.749536 7.925253 7.022334 8.811601 7.094422 33 H 5.745179 7.656573 7.228630 11.258643 8.076321 34 H 2.469006 4.220080 3.205841 7.110674 3.805753 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743574 2.723888 4.582664 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684688 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805952 6.940205 42 H 7.639349 10.053367 9.635628 13.953599 10.630648 43 H 6.506937 8.764961 8.657317 13.625819 9.867031 44 H 3.398068 5.168815 5.020385 9.876392 6.134001 45 H 2.560504 3.945790 3.543688 8.122128 4.482036 46 H 2.769921 4.798392 4.201926 8.595220 5.103483 47 H 2.685973 4.466554 4.389351 9.435897 5.581496 48 H 3.436685 5.699905 5.408052 10.257125 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042482 7.942121 6.732806 27 C 8.717603 9.627890 9.390106 8.176946 7.091265 28 C 10.097776 11.009910 10.750471 9.516770 8.453459 29 C 10.848434 11.859603 11.726860 10.548771 9.404953 30 C 10.320830 11.430481 11.459388 10.376042 9.145165 31 C 8.966040 10.097987 10.185427 9.152699 7.891693 32 H 7.855150 8.292058 8.021360 7.269250 6.775080 33 H 9.084512 10.038650 10.091991 9.193999 8.147659 34 H 5.126732 6.014299 5.856829 4.743236 3.560504 35 H 6.797680 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260074 5.268888 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078489 8.709048 7.443251 6.458469 42 H 11.925489 12.926099 12.765310 11.566971 10.444333 43 H 11.040959 12.202753 12.315644 11.279288 10.015949 44 H 7.088950 8.242583 8.555225 7.784561 6.554340 45 H 5.413277 6.510767 6.810488 6.097343 4.912092 46 H 6.457260 7.444847 7.323642 6.168263 4.937950 47 H 6.777354 7.933157 8.086322 7.122077 5.809970 48 H 7.837643 8.941642 8.944150 7.835786 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656164 5.649898 6.484481 7.252528 7.258355 33 H 3.142396 3.628080 4.034496 4.052570 3.612986 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308604 8.324101 9.605188 10.027076 9.207997 37 H 8.336853 9.153573 10.518957 11.155266 10.503649 38 H 10.057952 10.648562 12.032165 12.851697 12.376178 39 H 8.168850 8.220424 9.508638 10.633637 10.601878 40 H 5.918533 6.160976 7.501511 8.502983 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955989 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010572 4.727222 5.639673 5.964326 5.413311 48 H 2.673695 3.195868 3.932197 4.244262 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509101 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436717 4.949115 4.921875 0.000000 35 H 2.822891 7.125381 4.809201 3.502664 0.000000 36 H 7.853027 8.730485 8.587325 5.259501 5.208007 37 H 9.127638 8.313555 9.264187 5.654059 6.806379 38 H 11.028600 9.041837 10.877322 7.036115 8.933875 39 H 9.453479 7.321710 9.464019 5.025917 8.083236 40 H 7.140017 6.421442 7.561696 2.777087 5.630790 41 H 3.363076 5.298602 4.172478 3.177010 4.518752 42 H 3.383904 8.037464 4.816942 6.932152 6.048097 43 H 2.131886 8.047888 4.133105 6.555889 4.557093 44 H 2.787648 5.156052 2.701680 3.637422 2.575943 45 H 4.093567 4.586325 3.795194 2.552126 3.022841 46 H 4.244909 7.387752 6.231198 2.675527 3.059591 47 H 4.434739 8.578289 6.847059 3.910616 2.518631 48 H 3.076734 7.890725 5.746367 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829824 10.121387 7.384034 5.482506 42 H 11.088498 12.237658 13.923285 11.611190 9.522258 43 H 9.710567 11.139571 13.116399 11.558329 9.249061 44 H 6.064597 7.097572 9.047566 8.299450 6.114790 45 H 4.854288 5.511631 7.327038 6.669248 4.602859 46 H 5.806699 6.889498 8.470148 6.394110 4.056558 47 H 5.354182 6.961431 8.863250 7.540308 5.150463 48 H 6.693275 8.112034 9.929975 8.103324 5.716672 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498824 0.000000 45 H 4.572742 7.183110 6.061509 1.771511 0.000000 46 H 3.491728 6.394762 6.057130 4.763917 4.402880 47 H 4.895604 6.878808 5.992307 4.923311 4.823436 48 H 3.557414 5.140400 4.555960 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989150984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000021 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000040 -0.000000454 -0.000000457 2 9 0.000000047 0.000000055 -0.000000101 3 9 0.000000645 0.000000850 0.000000362 4 8 0.000000213 0.000000231 0.000000027 5 7 -0.000000399 0.000000200 0.000000356 6 7 -0.000000149 0.000000016 0.000000696 7 7 -0.000000484 0.000000373 0.000000911 8 7 -0.000000035 -0.000000254 -0.000000399 9 7 -0.000000431 -0.000000402 -0.000000045 10 6 -0.000000377 0.000000323 0.000000507 11 6 -0.000000050 0.000000305 0.000000511 12 6 -0.000000184 -0.000000060 0.000000132 13 6 0.000000028 0.000000074 0.000000124 14 6 0.000000210 -0.000000065 -0.000000210 15 6 0.000000347 0.000000047 -0.000000380 16 6 -0.000000067 -0.000000219 -0.000000359 17 6 -0.000000236 -0.000000500 -0.000000508 18 6 -0.000000195 -0.000000430 -0.000000174 19 6 -0.000000352 -0.000000316 -0.000000100 20 6 -0.000000207 -0.000000360 -0.000000285 21 6 -0.000000377 -0.000000620 -0.000000227 22 6 -0.000000500 -0.000000571 -0.000000283 23 6 -0.000000256 -0.000000438 -0.000000086 24 6 -0.000000141 -0.000000161 -0.000000104 25 6 0.000000041 -0.000000194 -0.000000190 26 6 0.000000296 0.000000270 0.000000112 27 6 0.000000449 0.000000457 0.000000167 28 6 0.000000462 0.000000684 0.000000273 29 6 0.000000498 0.000000598 0.000000207 30 6 0.000000382 0.000000392 0.000000123 31 6 0.000000211 0.000000325 -0.000000025 32 1 -0.000000480 0.000000306 0.000000852 33 1 -0.000000182 0.000000297 0.000000566 34 1 0.000000076 0.000000072 0.000000014 35 1 0.000000119 -0.000000134 -0.000000263 36 1 -0.000000289 -0.000000714 -0.000000601 37 1 -0.000000480 -0.000000759 -0.000000364 38 1 -0.000000596 -0.000000737 -0.000000273 39 1 -0.000000002 -0.000000033 -0.000000043 40 1 0.000000088 -0.000000038 -0.000000140 41 1 0.000000401 0.000000530 0.000000267 42 1 0.000000598 0.000000735 0.000000301 43 1 0.000000338 0.000000357 0.000000093 44 1 -0.000000187 -0.000000086 0.000000156 45 1 -0.000000281 -0.000000129 0.000000149 46 1 0.000000498 0.000000114 -0.000000332 47 1 0.000000494 -0.000000068 -0.000000581 48 1 0.000000535 0.000000132 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000054 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 3.64D-12 DEPred=-3.16D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.60000612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 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 0.000426 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.842105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928312 6.666332 2 9 0 -2.012113 10.806884 2.820632 3 9 0 2.347914 9.408309 -0.072982 4 8 0 1.087454 8.426215 4.446920 5 7 0 1.127625 11.186080 5.097237 6 7 0 2.117679 10.906748 5.974697 7 7 0 2.737450 12.579366 4.591044 8 7 0 -0.487021 7.382627 6.488856 9 7 0 3.761069 4.252770 12.000352 10 6 0 3.055648 11.765424 5.631044 11 6 0 1.519813 12.182366 4.282800 12 6 0 -0.105017 10.428602 5.106131 13 6 0 -0.056471 9.192657 4.168629 14 6 0 -1.346585 8.331830 4.367072 15 6 0 -1.353556 7.107241 3.441451 16 6 0 -1.470728 7.876750 5.798032 17 6 0 -2.190363 7.236031 8.031317 18 6 0 -0.870753 7.019007 7.765164 19 6 0 2.981804 4.724002 11.286732 20 6 0 0.123773 6.437854 8.684463 21 6 0 -0.112316 6.381001 10.061841 22 6 0 0.818440 5.818432 10.917098 23 6 0 2.013407 5.306767 10.403156 24 6 0 2.264282 5.366954 9.030231 25 6 0 1.324785 5.928701 8.182396 26 6 0 0.058018 9.654065 2.719149 27 6 0 1.168245 9.311352 1.951943 28 6 0 1.265851 9.754672 0.644581 29 6 0 0.293962 10.539124 0.050131 30 6 0 -0.818768 10.888932 0.804414 31 6 0 -0.913273 10.444065 2.109439 32 1 0 4.001443 11.812049 6.151981 33 1 0 0.892590 12.581578 3.498822 34 1 0 0.947406 8.008154 5.317035 35 1 0 -2.208155 8.960433 4.132025 36 1 0 -2.740288 7.012008 8.932417 37 1 0 -1.024622 6.795534 10.475510 38 1 0 0.629731 5.780182 11.983584 39 1 0 3.192154 4.971578 8.633579 40 1 0 1.514540 5.971130 7.117163 41 1 0 1.950680 8.702558 2.383677 42 1 0 0.410665 10.865238 -0.976108 43 1 0 -1.614021 11.500577 0.395476 44 1 0 -0.926969 11.085922 4.822167 45 1 0 -0.255339 10.105003 6.135545 46 1 0 -0.463366 6.500804 3.615268 47 1 0 -2.237242 6.493072 3.627244 48 1 0 -1.365177 7.414051 2.394273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233168 4.794036 0.000000 5 N 5.467681 3.896752 5.601852 2.835732 0.000000 6 N 5.938942 5.197430 6.234802 3.090066 1.352098 7 N 7.652173 5.369768 5.653361 4.471233 2.188382 8 N 2.551974 5.244741 7.429534 2.781645 4.360039 9 N 9.344397 12.670963 13.203863 9.034390 10.132068 10 C 7.221332 5.873621 6.212310 4.052932 2.082753 11 C 6.630941 4.062559 5.230103 3.784513 1.345253 12 C 4.112750 3.000603 5.820746 2.422003 1.446810 13 C 4.043142 2.871822 4.880455 1.404793 2.497625 14 C 2.845479 2.993376 5.875561 2.437176 3.847285 15 C 3.701177 3.808736 5.598842 2.951133 5.053198 16 C 1.736481 4.212326 7.169135 2.944776 4.265467 17 C 1.719293 6.319335 9.539099 5.000852 5.934707 18 C 2.540950 6.332386 8.803699 4.101896 5.336276 19 C 8.190426 11.559217 12.303969 8.004872 9.138176 20 C 3.986015 7.618067 9.511218 4.779020 6.035028 21 C 4.702218 8.696710 10.859648 6.095054 7.019510 22 C 6.074579 9.922169 11.662263 6.981125 7.923258 23 C 6.760699 10.195625 11.255400 6.787127 7.968921 24 C 6.291618 9.297285 9.960323 5.634780 7.114959 25 C 4.977288 7.979979 9.016969 4.499743 6.098943 26 C 5.267776 2.371652 3.619395 2.356384 3.024307 27 C 6.426004 3.620209 2.345494 2.648566 3.661847 28 C 7.587517 4.072763 1.343773 4.031676 4.679122 29 C 7.827370 3.614603 2.347897 4.942243 5.156242 30 C 6.911646 2.344342 3.604156 4.792338 4.722825 31 C 5.598162 1.358265 4.058460 3.679462 3.693615 32 H 7.999990 6.947741 6.874757 4.781468 3.124604 33 H 6.828893 3.470847 4.994536 4.266603 2.134851 34 H 4.147484 4.777412 5.742312 0.975443 3.190611 35 H 2.841472 2.273228 6.216144 3.353443 4.124629 36 H 2.455444 7.230853 10.617404 6.063932 6.862378 37 H 4.426253 8.698461 11.378545 6.592715 7.268761 38 H 6.772883 10.779923 12.707330 8.000769 8.768888 39 H 7.115436 9.742974 9.808238 5.821718 7.442313 40 H 4.917075 7.367631 8.012921 3.652403 5.605846 41 H 6.571878 4.508088 2.586707 2.253552 3.769444 42 H 8.859232 4.504276 2.586738 5.984656 6.123929 43 H 7.343929 2.553639 4.504883 5.758807 5.451797 44 H 4.190505 2.293805 6.123866 3.357491 2.075344 45 H 3.522629 3.816744 6.768169 2.733655 2.039460 46 H 4.200985 4.644609 5.473579 2.608427 5.165200 47 H 3.440678 4.394347 6.573731 3.932240 5.958820 48 H 4.593705 3.480176 4.883796 3.354584 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412284 6.403515 0.000000 9 N 9.126044 11.192759 7.630129 0.000000 10 C 1.317273 1.358438 5.700461 9.874496 0.000000 11 C 2.201627 1.317294 5.650802 11.289922 2.085760 12 C 2.433805 3.601488 3.366871 10.030843 3.471661 13 C 3.305589 4.410695 2.974061 10.015587 4.294541 14 C 4.606060 5.896700 2.478266 10.049568 5.724234 15 C 5.736118 6.928351 3.180157 10.371219 6.777467 16 C 4.699868 6.424965 1.299644 8.886715 5.969736 17 C 6.021883 8.041769 2.302617 7.750654 7.334667 18 C 5.220252 7.349270 1.381460 6.858765 6.519169 19 C 8.196998 10.324665 6.490042 1.156965 9.031826 20 C 5.593703 7.829787 2.467054 5.385131 6.804577 21 C 6.493073 8.744742 3.729595 4.826003 7.658979 22 C 7.211540 9.455781 4.874450 3.504826 8.265239 23 C 7.140162 9.337858 5.087542 2.591576 8.097751 24 C 6.328278 8.482285 4.253375 3.507620 7.288426 25 C 5.503051 7.689265 2.874825 4.829184 6.600956 26 C 4.050927 4.386427 4.434770 11.359018 4.682175 27 C 4.430492 4.484102 5.200333 11.544804 4.808383 28 C 5.519332 5.071397 6.546351 12.862760 5.666684 29 C 6.209797 5.545549 7.213223 13.940835 6.346442 30 C 5.945995 5.462858 6.687085 13.797194 6.251055 31 C 4.933656 4.903637 5.360353 12.570273 5.468092 32 H 2.097515 2.150111 6.315028 9.560540 1.080776 33 H 3.230457 2.143936 6.154081 12.242272 3.145043 34 H 3.194355 4.962590 1.955001 8.166170 4.319764 35 H 5.088853 6.145436 3.317593 10.940946 6.150013 36 H 6.893254 8.935805 3.344482 7.700212 8.190660 37 H 6.858094 9.068233 4.065354 5.629710 8.050917 38 H 8.037561 10.262603 5.831552 3.484042 9.058860 39 H 6.591692 8.627126 4.893805 3.489342 7.429010 40 H 5.101895 7.179525 2.528506 5.643154 6.177168 41 H 4.216844 4.530025 4.953494 10.749817 4.598641 42 H 7.157466 6.272588 8.286140 14.944513 7.173614 43 H 6.738391 6.140185 7.440223 14.700185 7.020479 44 H 3.260415 3.963806 4.084825 10.963394 4.120345 45 H 2.509956 4.179084 2.754966 9.207396 3.738202 46 H 5.625037 6.938752 3.005941 9.654488 6.645528 47 H 6.629963 7.919562 3.470361 10.540760 7.734830 48 H 6.094969 6.952541 4.187810 11.337939 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528563 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801038 2.546400 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535070 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481803 17 C 7.230699 4.806027 4.827239 3.916558 4.667301 18 C 6.670978 4.391145 4.280523 3.673820 4.351480 19 C 10.335360 8.959395 8.936855 8.923736 9.274891 20 C 7.370413 5.364968 5.292843 4.938518 5.488147 21 C 8.349670 6.398609 6.529814 6.144880 6.774781 22 C 9.219842 7.474877 7.595571 7.342162 7.890747 23 C 9.218257 7.666772 7.632422 7.541542 7.939993 24 C 8.339195 6.828794 6.607350 6.601053 6.881265 25 C 7.372463 5.635322 5.354587 5.240987 5.571267 26 C 3.312726 2.514790 1.525449 2.537097 3.000095 27 C 3.714729 3.580271 2.535293 3.621696 3.665544 28 C 4.381190 4.715813 3.805695 4.765107 4.657539 29 C 4.703025 5.072922 4.347160 5.118547 5.098351 30 C 4.386467 4.384759 3.844006 4.417000 4.641244 31 C 3.696633 3.103817 2.557419 3.121891 3.619737 32 H 3.128812 4.457661 5.221261 6.625650 7.626152 33 H 1.080463 2.866001 3.582477 4.881406 5.917501 34 H 4.338356 2.647762 1.931231 2.503915 3.102238 35 H 4.929638 2.743646 2.164488 1.092105 2.154426 36 H 8.154753 5.766996 5.886576 4.952445 5.664168 37 H 8.593124 6.547908 6.816177 6.306892 7.048641 38 H 10.053968 8.333488 8.555079 8.272121 8.869190 39 H 8.586121 7.286518 6.950314 7.077749 7.223762 40 H 6.827379 5.151338 4.641139 4.617569 4.798706 41 H 3.987653 3.823202 2.730367 3.865650 3.818625 42 H 5.533638 6.119658 5.429923 6.168927 6.062165 43 H 5.039547 5.061273 4.689257 5.087834 5.352308 44 H 2.734931 1.090096 2.183880 2.822802 4.232995 45 H 3.301403 1.089498 2.177311 2.731750 4.177415 46 H 6.054646 4.216478 2.778100 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172935 1.092074 48 H 5.884431 4.246139 2.832752 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607520 5.701813 0.000000 20 C 3.597825 2.533557 1.473747 4.228171 0.000000 21 C 4.718328 3.028595 2.501400 3.717469 1.398620 22 C 5.973424 4.403432 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434613 2.793560 24 C 5.540441 4.933066 3.762727 2.453573 2.418298 25 C 4.158723 3.753425 2.486611 3.719397 1.397762 26 C 3.869810 6.254696 5.767877 10.308128 6.777412 27 C 4.880026 7.248861 6.573119 10.557985 7.394237 28 C 6.129724 8.535387 7.921594 11.895693 8.771849 29 C 6.575768 8.987860 8.559762 12.934502 9.560391 30 C 5.868092 8.212982 7.964362 12.740867 9.099212 31 C 4.528529 6.855003 6.612114 11.494061 7.768921 32 H 6.749556 7.925295 7.022386 8.811682 7.094489 33 H 5.745175 7.656564 7.228641 11.258679 8.076342 34 H 2.469007 4.220082 3.205846 7.110676 3.805757 35 H 2.119846 4.263608 4.330991 9.801676 5.703156 36 H 3.490549 1.079160 2.204017 6.596977 2.931549 37 H 4.821498 2.743551 2.723893 4.582660 2.157451 38 H 6.860654 5.068811 4.645557 2.670836 3.401870 39 H 6.182461 5.870431 4.631773 2.672968 3.401106 40 H 3.779328 4.020194 2.684693 4.592765 2.146741 41 H 4.903653 7.155052 6.305175 9.805942 6.940201 42 H 7.639350 10.053367 9.635630 13.953594 10.630648 43 H 6.506940 8.764963 8.657322 13.625822 9.867036 44 H 3.398053 5.168797 5.020377 9.876392 6.133997 45 H 2.560507 3.945792 3.543694 8.122130 4.482042 46 H 2.769921 4.798391 4.201921 8.595206 5.103473 47 H 2.685969 4.466547 4.389338 9.435878 5.581479 48 H 3.436685 5.699902 5.408048 10.257116 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782216 2.419620 1.396956 0.000000 25 C 2.408765 2.783368 2.406819 1.384572 0.000000 26 C 8.040962 9.082768 9.042483 7.942082 6.732763 27 C 8.717639 9.627920 9.390101 8.176902 7.091218 28 C 10.097811 11.009940 10.750465 9.516726 8.453413 29 C 10.848474 11.859637 11.726858 10.548730 9.404910 30 C 10.320875 11.430520 11.459390 10.376006 9.145125 31 C 8.966087 10.098027 10.185432 9.152665 7.891655 32 H 7.855335 8.292243 8.021439 7.269202 6.775018 33 H 9.084613 10.038747 10.092023 9.193955 8.147603 34 H 5.126775 6.014334 5.856832 4.743198 3.560454 35 H 6.797700 8.066577 8.396306 7.543753 6.170783 36 H 2.929165 4.245954 5.260089 5.268918 4.273277 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141721 1.082834 41 H 8.282498 9.078514 8.709040 7.443203 6.458418 42 H 11.925528 12.926132 12.765307 11.566929 10.444291 43 H 11.041005 12.202793 12.315648 11.279253 10.015912 44 H 7.089013 8.242637 8.555225 7.784502 6.554270 45 H 5.413358 6.510833 6.810491 6.097279 4.912015 46 H 6.457235 7.444822 7.323630 6.168266 4.937959 47 H 6.777309 7.933114 8.086305 7.122088 5.809988 48 H 7.837630 8.941629 8.944143 7.835785 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656132 5.649851 6.484421 7.252471 7.258309 33 H 3.142409 3.628112 4.034528 4.052585 3.612981 34 H 3.201413 3.615375 4.998356 5.879888 5.637552 35 H 2.759145 4.034349 4.986161 5.041301 4.089315 36 H 7.308602 8.324099 9.605185 10.027075 9.207997 37 H 8.336932 9.153644 10.519028 11.155343 10.503732 38 H 10.058010 10.648613 12.032215 12.851754 12.376239 39 H 8.168781 8.220347 9.508561 10.633564 10.601811 40 H 5.918445 6.160885 7.501424 8.502901 8.335460 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728204 3.972053 4.902338 4.956006 4.024034 45 H 3.460245 4.489876 5.708540 6.125557 5.417836 46 H 3.319325 3.650751 4.733163 5.439832 5.223301 47 H 4.010577 4.727227 5.639679 5.964333 5.413319 48 H 2.673703 3.195878 3.932206 4.244270 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509068 0.000000 33 H 3.124178 4.158893 0.000000 34 H 4.436717 4.949130 4.921901 0.000000 35 H 2.822895 7.125380 4.809184 3.502663 0.000000 36 H 7.853026 8.730530 8.587308 5.259504 5.208002 37 H 9.127723 8.313824 9.264350 5.654132 6.806419 38 H 11.028662 9.042093 10.877465 7.036167 8.933900 39 H 9.453415 7.321566 9.463922 5.025849 8.083211 40 H 7.139939 6.421261 7.561563 2.776971 5.630759 41 H 3.363077 5.298554 4.172518 3.177002 4.518753 42 H 3.383904 8.037400 4.816958 6.932148 6.048101 43 H 2.131885 8.047844 4.133088 6.555888 4.557096 44 H 2.787662 5.156056 2.701671 3.637420 2.575934 45 H 4.093576 4.586335 3.795190 2.552122 3.022850 46 H 4.244908 7.387743 6.231211 2.675517 3.059592 47 H 4.434746 8.578287 6.847061 3.910608 2.518635 48 H 3.076740 7.890714 5.746379 3.774061 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317651 0.000000 38 H 4.709994 2.458070 0.000000 39 H 6.280647 4.949821 4.294459 0.000000 40 H 4.741533 4.290162 4.949889 2.472450 0.000000 41 H 8.230986 8.829888 10.121432 7.383952 5.482409 42 H 11.088497 12.237733 13.923340 11.611116 9.522178 43 H 9.710566 11.139655 13.116462 11.558265 9.248987 44 H 6.064573 7.097693 9.047655 8.299351 6.114660 45 H 4.854285 5.511777 7.327140 6.669141 4.602712 46 H 5.806701 6.889470 8.470116 6.394123 4.056592 47 H 5.354177 6.961371 8.863191 7.540337 5.150517 48 H 6.693272 8.112024 9.929958 8.103326 5.716685 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461785 5.954659 4.498841 0.000000 45 H 4.572732 7.183114 6.061520 1.771510 0.000000 46 H 3.491726 6.394760 6.057128 4.763910 4.402876 47 H 4.895608 6.878815 5.992315 4.923305 4.823439 48 H 3.557425 5.140406 4.555964 4.423723 4.740261 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987708495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000094 -0.000010 0.000024 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2449 1408. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000190 -0.000000561 -0.000000595 2 9 0.000000247 -0.000000009 0.000000177 3 9 0.000000503 0.000000915 0.000000502 4 8 -0.000000183 0.000000144 0.000000196 5 7 0.000000114 -0.000000413 0.000000458 6 7 -0.000000726 0.000000254 0.000000366 7 7 -0.000000242 0.000000266 0.000000797 8 7 0.000000360 -0.000000240 0.000000199 9 7 -0.000000247 -0.000000412 0.000000112 10 6 -0.000000476 0.000000354 0.000000674 11 6 0.000000084 0.000000856 0.000000662 12 6 -0.000000417 -0.000000030 0.000000372 13 6 0.000000573 0.000000120 -0.000000398 14 6 -0.000000073 -0.000000272 -0.000000323 15 6 0.000000850 0.000000092 -0.000000424 16 6 -0.000000139 -0.000000080 -0.000000478 17 6 -0.000000176 -0.000000834 -0.000000334 18 6 -0.000000261 -0.000000207 -0.000000562 19 6 -0.000000528 -0.000000345 -0.000000239 20 6 -0.000000137 -0.000000503 -0.000000144 21 6 -0.000000377 -0.000000410 -0.000000447 22 6 -0.000000078 -0.000000720 -0.000000159 23 6 -0.000000494 -0.000000239 -0.000000266 24 6 0.000000044 -0.000000315 0.000000098 25 6 -0.000000465 -0.000000218 -0.000000054 26 6 -0.000000008 0.000000395 0.000000113 27 6 0.000000203 0.000000658 0.000000192 28 6 0.000000772 0.000000520 0.000000007 29 6 0.000000459 0.000000663 0.000000439 30 6 0.000000322 0.000000420 -0.000000011 31 6 0.000000266 0.000000008 0.000000266 32 1 -0.000000531 0.000000305 0.000000853 33 1 -0.000000325 0.000000155 0.000000448 34 1 0.000000018 0.000000066 0.000000189 35 1 0.000000208 -0.000000119 -0.000000410 36 1 -0.000000260 -0.000000818 -0.000000518 37 1 -0.000000529 -0.000000592 -0.000000495 38 1 -0.000000503 -0.000000676 -0.000000357 39 1 -0.000000180 -0.000000055 0.000000024 40 1 -0.000000043 -0.000000049 -0.000000250 41 1 0.000000391 0.000000496 0.000000144 42 1 0.000000603 0.000000753 0.000000207 43 1 0.000000407 0.000000355 0.000000023 44 1 -0.000000222 0.000000075 -0.000000009 45 1 -0.000000159 -0.000000157 0.000000091 46 1 0.000000320 0.000000144 -0.000000361 47 1 0.000000334 -0.000000063 -0.000000527 48 1 0.000000509 0.000000321 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000144 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= 9.60D-11 DEPred=-5.84D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.03683272D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31986 0.68014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 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0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 -0.00000 -3.13528 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.412883D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928290 6.666320 2 9 0 -2.012118 10.806875 2.820636 3 9 0 2.347918 9.408336 -0.072983 4 8 0 1.087458 8.426219 4.446918 5 7 0 1.127616 11.186078 5.097246 6 7 0 2.117658 10.906753 5.974720 7 7 0 2.737439 12.579374 4.591075 8 7 0 -0.487015 7.382620 6.488849 9 7 0 3.761066 4.252775 12.000358 10 6 0 3.055627 11.765434 5.631080 11 6 0 1.519809 12.182367 4.282814 12 6 0 -0.105025 10.428598 5.106130 13 6 0 -0.056470 9.192655 4.168625 14 6 0 -1.346579 8.331819 4.367063 15 6 0 -1.353539 7.107234 3.441439 16 6 0 -1.470723 7.876737 5.798022 17 6 0 -2.190359 7.236014 8.031306 18 6 0 -0.870747 7.018999 7.765156 19 6 0 2.981801 4.724005 11.286735 20 6 0 0.123777 6.437851 8.684458 21 6 0 -0.112274 6.381087 10.061845 22 6 0 0.818479 5.818519 10.917106 23 6 0 2.013406 5.306768 10.403156 24 6 0 2.264245 5.366868 9.030221 25 6 0 1.324750 5.928614 8.182382 26 6 0 0.058018 9.654068 2.719148 27 6 0 1.168248 9.311364 1.951941 28 6 0 1.265852 9.754690 0.644580 29 6 0 0.293959 10.539139 0.050133 30 6 0 -0.818773 10.888937 0.804417 31 6 0 -0.913277 10.444064 2.109441 32 1 0 4.001415 11.812064 6.152030 33 1 0 0.892594 12.581573 3.498827 34 1 0 0.947411 8.008156 5.317033 35 1 0 -2.208152 8.960418 4.132014 36 1 0 -2.740283 7.011983 8.932405 37 1 0 -1.024548 6.795690 10.475516 38 1 0 0.629802 5.780338 11.983599 39 1 0 3.192086 4.971425 8.633564 40 1 0 1.514475 5.970978 7.117141 41 1 0 1.950686 8.702571 2.383672 42 1 0 0.410660 10.865258 -0.976105 43 1 0 -1.614029 11.500580 0.395481 44 1 0 -0.926977 11.085916 4.822163 45 1 0 -0.255351 10.104996 6.135542 46 1 0 -0.463350 6.500798 3.615259 47 1 0 -2.237226 6.493062 3.627223 48 1 0 -1.365155 7.414049 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233166 4.794041 0.000000 5 N 5.467677 3.896753 5.601854 2.835729 0.000000 6 N 5.938930 5.197430 6.234821 3.090072 1.352097 7 N 7.652168 5.369777 5.653375 4.471233 2.188382 8 N 2.551974 5.244736 7.429536 2.781644 4.360032 9 N 9.344393 12.670958 13.203877 9.034393 10.132063 10 C 7.221322 5.873626 6.212335 4.052936 2.082753 11 C 6.630941 4.062567 5.230103 3.784509 1.345254 12 C 4.112748 3.000597 5.820745 2.422003 1.446810 13 C 4.043141 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701179 3.808736 5.598841 2.951131 5.053197 16 C 1.736481 4.212321 7.169136 2.944775 4.265465 17 C 1.719293 6.319328 9.539101 5.000851 5.934701 18 C 2.540949 6.332378 8.803702 4.101894 5.336267 19 C 8.190421 11.559212 12.303982 8.004874 9.138171 20 C 3.986013 7.618060 9.511223 4.779020 6.035018 21 C 4.702219 8.696673 10.859629 6.095025 7.019438 22 C 6.074579 9.922137 11.662248 6.981101 7.923195 23 C 6.760694 10.195619 11.255410 6.787129 7.968914 24 C 6.291612 9.297306 9.960361 5.634812 7.115013 25 C 4.977281 7.980003 9.017006 4.499781 6.099004 26 C 5.267774 2.371651 3.619395 2.356385 3.024309 27 C 6.426003 3.620209 2.345494 2.648570 3.661850 28 C 7.587516 4.072764 1.343772 4.031679 4.679125 29 C 7.827367 3.614604 2.347897 4.942246 5.156245 30 C 6.911642 2.344343 3.604156 4.792339 4.722828 31 C 5.598158 1.358265 4.058460 3.679462 3.693617 32 H 7.999976 6.947746 6.874791 4.781475 3.124604 33 H 6.828897 3.470857 4.994520 4.266594 2.134850 34 H 4.147483 4.777410 5.742317 0.975443 3.190606 35 H 2.841473 2.273224 6.216141 3.353443 4.124631 36 H 2.455447 7.230848 10.617407 6.063931 6.862373 37 H 4.426254 8.698396 11.378501 6.592661 7.268638 38 H 6.772885 10.779876 12.707300 8.000731 8.768792 39 H 7.115428 9.743016 9.808301 5.821774 7.442411 40 H 4.917063 7.367681 8.012986 3.652484 5.605970 41 H 6.571879 4.508087 2.586707 2.253557 3.769447 42 H 8.859229 4.504276 2.586739 5.984659 6.123932 43 H 7.343924 2.553640 4.504882 5.758809 5.451800 44 H 4.190508 2.293797 6.123860 3.357491 2.075344 45 H 3.522624 3.816735 6.768171 2.733657 2.039459 46 H 4.200985 4.644611 5.473585 2.608430 5.165201 47 H 3.440683 4.394342 6.573728 3.932241 5.958819 48 H 4.593708 3.480176 4.883789 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412274 6.403508 0.000000 9 N 9.126036 11.192745 7.630128 0.000000 10 C 1.317273 1.358438 5.700451 9.874482 0.000000 11 C 2.201627 1.317294 5.650797 11.289914 2.085760 12 C 2.433804 3.601489 3.366870 10.030844 3.471661 13 C 3.305593 4.410699 2.974060 10.015589 4.294545 14 C 4.606060 5.896704 2.478267 10.049569 5.724236 15 C 5.736120 6.928354 3.180159 10.371221 6.777471 16 C 4.699861 6.424963 1.299644 8.886714 5.969731 17 C 6.021867 8.041759 2.302618 7.750648 7.334651 18 C 5.220235 7.349257 1.381460 6.858763 6.519152 19 C 8.196989 10.324650 6.490041 1.156965 9.031811 20 C 5.593686 7.829772 2.467054 5.385129 6.804558 21 C 6.492984 8.744653 3.729585 4.826003 7.658882 22 C 7.211461 9.455699 4.874442 3.504826 8.265150 23 C 7.140150 9.337843 5.087540 2.591576 8.097735 24 C 6.328340 8.482344 4.253382 3.507619 7.288490 25 C 5.503121 7.689330 2.874835 4.829183 6.601026 26 C 4.050937 4.386437 4.434769 11.359022 4.682187 27 C 4.430508 4.484114 5.200335 11.544814 4.808402 28 C 5.519349 5.071413 6.546353 12.862770 5.666707 29 C 6.209811 5.545567 7.213223 13.940842 6.346462 30 C 5.946005 5.462875 6.687084 13.797198 6.251072 31 C 4.933663 4.903650 5.360351 12.570274 5.468104 32 H 2.097514 2.150111 6.315016 9.560521 1.080776 33 H 3.230457 2.143937 6.154077 12.242264 3.145044 34 H 3.194354 4.962586 1.955000 8.166173 4.319762 35 H 5.088852 6.145442 3.317594 10.940946 6.150015 36 H 6.893238 8.935795 3.344482 7.700201 8.190643 37 H 6.857949 9.068087 4.065334 5.629713 8.050761 38 H 8.037442 10.262478 5.831541 3.484041 9.058726 39 H 6.591810 8.627242 4.893817 3.489341 7.429138 40 H 5.102042 7.179662 2.528526 5.643155 6.177317 41 H 4.216862 4.530034 4.953497 10.749829 4.598661 42 H 7.157481 6.272606 8.286140 14.944522 7.173636 43 H 6.738400 6.140202 7.440221 14.700187 7.020494 44 H 3.260412 3.963807 4.084827 10.963396 4.120343 45 H 2.509950 4.179081 2.754964 9.207397 3.738197 46 H 5.625042 6.938757 3.005942 9.654490 6.645534 47 H 6.629964 7.919565 3.470368 10.540768 7.734834 48 H 6.094969 6.952543 4.187811 11.337940 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975876 2.527189 1.506703 2.481804 17 C 7.230695 4.806024 4.827239 3.916559 4.667305 18 C 6.670969 4.391140 4.280521 3.673819 4.351483 19 C 10.335352 8.959395 8.936857 8.923736 9.274893 20 C 7.370403 5.364965 5.292842 4.938518 5.488150 21 C 8.349596 6.398556 6.529783 6.144869 6.774793 22 C 9.219775 7.474833 7.595546 7.342153 7.890757 23 C 9.218248 7.666771 7.632423 7.541542 7.939995 24 C 8.339249 6.828839 6.607380 6.601062 6.881259 25 C 7.372524 5.635374 5.354622 5.240997 5.571259 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714730 3.580271 2.535294 3.621696 3.665543 28 C 4.381193 4.715812 3.805695 4.765107 4.657538 29 C 4.703030 5.072919 4.347160 5.118546 5.098350 30 C 4.386476 4.384755 3.844005 4.416999 4.641243 31 C 3.696641 3.103813 2.557418 3.121889 3.619736 32 H 3.128811 4.457660 5.221267 6.625651 7.626157 33 H 1.080463 2.866002 3.582474 4.881408 5.917499 34 H 4.338351 2.647762 1.931231 2.503915 3.102239 35 H 4.929644 2.743647 2.164489 1.092105 2.154425 36 H 8.154750 5.766995 5.886577 4.952447 5.664172 37 H 8.592997 6.547812 6.816119 6.306869 7.048655 38 H 10.053864 8.333420 8.555039 8.272108 8.869205 39 H 8.586222 7.286595 6.950365 7.077765 7.223749 40 H 6.827502 5.151439 4.641208 4.617589 4.798685 41 H 3.987652 3.823205 2.730369 3.865651 3.818622 42 H 5.533644 6.119655 5.429922 6.168926 6.062164 43 H 5.039557 5.061270 4.689257 5.087833 5.352308 44 H 2.734933 1.090096 2.183880 2.822806 4.232997 45 H 3.301403 1.089498 2.177311 2.731749 4.177414 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717469 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933055 3.762726 2.453572 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254695 5.767875 10.308131 6.777411 27 C 4.880027 7.248862 6.573120 10.557993 7.394240 28 C 6.129724 8.535388 7.921595 11.895702 8.771853 29 C 6.575767 8.987858 8.559761 12.934508 9.560392 30 C 5.868090 8.212979 7.964358 12.740869 9.099210 31 C 4.528526 6.855000 6.612110 11.494061 7.768918 32 H 6.749549 7.925275 7.022365 8.811662 7.094465 33 H 5.745176 7.656564 7.228635 11.258671 8.076334 34 H 2.469006 4.220081 3.205844 7.110677 3.805756 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821481 2.743567 2.723889 4.582663 2.157449 38 H 6.860646 5.068818 4.645556 2.670835 3.401869 39 H 6.182469 5.870417 4.631772 2.672967 3.401105 40 H 3.779338 4.020176 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305178 9.805953 6.940206 42 H 7.639349 10.053366 9.635629 13.953601 10.630650 43 H 6.506937 8.764959 8.657317 13.625823 9.867033 44 H 3.398057 5.168799 5.020377 9.876394 6.133997 45 H 2.560506 3.945787 3.543689 8.122131 4.482038 46 H 2.769921 4.798393 4.201922 8.595208 5.103476 47 H 2.685973 4.466556 4.389347 9.435885 5.581488 48 H 3.436685 5.699906 5.408050 10.257117 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082744 9.042485 7.942113 6.732796 27 C 8.717615 9.627901 9.390108 8.176937 7.091255 28 C 10.097788 11.009921 10.750473 9.516761 8.453448 29 C 10.848447 11.859615 11.726862 10.548762 9.404943 30 C 10.320844 11.430494 11.459391 10.376034 9.145155 31 C 8.966054 10.098001 10.185431 9.152691 7.891684 32 H 7.855228 8.292141 8.021417 7.269270 6.775091 33 H 9.084547 10.038688 10.092015 9.194004 8.147657 34 H 5.126746 6.014312 5.856833 4.743228 3.560492 35 H 6.797687 8.066566 8.396305 7.543763 6.170795 36 H 2.929180 4.245960 5.260079 5.268897 4.273256 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282478 9.078499 8.709050 7.443241 6.458458 42 H 11.925502 12.926111 12.765312 11.566962 10.444324 43 H 11.040973 12.202766 12.315647 11.279280 10.015940 44 H 7.088965 8.242598 8.555226 7.784546 6.554320 45 H 5.413301 6.510787 6.810491 6.097326 4.912071 46 H 6.457249 7.444834 7.323632 6.168256 4.937946 47 H 6.777339 7.933141 8.086312 7.122074 5.809970 48 H 7.837637 8.941635 8.944143 7.835780 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656147 5.649875 6.484450 7.252497 7.258329 33 H 3.142404 3.628100 4.034515 4.052578 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034347 4.986158 5.041296 4.089310 36 H 7.308602 8.324101 9.605187 10.027074 9.207995 37 H 8.336877 9.153595 10.518979 11.155289 10.503674 38 H 10.057971 10.648579 12.032182 12.851716 12.376198 39 H 8.168833 8.220406 9.508620 10.633619 10.601862 40 H 5.918510 6.160953 7.501489 8.502962 8.335517 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955998 4.024026 45 H 3.460244 4.489878 5.708541 6.125555 5.417832 46 H 3.319329 3.650756 4.733169 5.439838 5.223305 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244265 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949129 4.921892 0.000000 35 H 2.822891 7.125382 4.809191 3.502663 0.000000 36 H 7.853024 8.730507 8.587310 5.259502 5.208005 37 H 9.127663 8.313654 9.264235 5.654082 6.806392 38 H 11.028620 9.041941 10.877372 7.036132 8.933884 39 H 9.453463 7.321705 9.464013 5.025901 8.083229 40 H 7.139996 6.421417 7.561673 2.777057 5.630780 41 H 3.363077 5.298581 4.172503 3.177008 4.518752 42 H 3.383904 8.037429 4.816951 6.932151 6.048096 43 H 2.131886 8.047862 4.133094 6.555889 4.557092 44 H 2.787656 5.156053 2.701674 3.637421 2.575938 45 H 4.093572 4.586328 3.795191 2.552123 3.022849 46 H 4.244911 7.387752 6.231209 2.675520 3.059591 47 H 4.434741 8.578291 6.847060 3.910611 2.518632 48 H 3.076737 7.890718 5.746373 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317697 0.000000 38 H 4.710011 2.458075 0.000000 39 H 6.280620 4.949822 4.294459 0.000000 40 H 4.741502 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829844 10.121403 7.384015 5.482482 42 H 11.088496 12.237680 13.923303 11.611172 9.522238 43 H 9.710563 11.139595 13.116419 11.558314 9.249041 44 H 6.064578 7.097602 9.047591 8.299425 6.114753 45 H 4.854283 5.511673 7.327069 6.669219 4.602817 46 H 5.806701 6.889487 8.470134 6.394105 4.056560 47 H 5.354186 6.961414 8.863230 7.540309 5.150472 48 H 6.693276 8.112031 9.929967 8.103317 5.716670 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498833 0.000000 45 H 4.572737 7.183111 6.061515 1.771511 0.000000 46 H 3.491730 6.394765 6.057132 4.763914 4.402878 47 H 4.895606 6.878810 5.992309 4.923306 4.823439 48 H 3.557415 5.140402 4.555963 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986270641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000059 0.000010 -0.000019 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000547 -0.000000517 2 9 0.000000106 0.000000047 -0.000000017 3 9 0.000000627 0.000000856 0.000000378 4 8 0.000000108 0.000000147 0.000000139 5 7 -0.000000171 0.000000156 0.000000362 6 7 -0.000000350 0.000000145 0.000000479 7 7 -0.000000390 0.000000329 0.000000693 8 7 0.000000019 -0.000000176 -0.000000277 9 7 -0.000000387 -0.000000351 -0.000000035 10 6 -0.000000382 0.000000252 0.000000848 11 6 -0.000000275 0.000000304 0.000000587 12 6 -0.000000174 -0.000000018 0.000000175 13 6 0.000000098 0.000000111 0.000000008 14 6 0.000000163 -0.000000017 -0.000000250 15 6 0.000000455 0.000000038 -0.000000381 16 6 0.000000109 -0.000000245 -0.000000288 17 6 -0.000000274 -0.000000556 -0.000000440 18 6 -0.000000122 -0.000000403 -0.000000382 19 6 -0.000000407 -0.000000391 -0.000000099 20 6 -0.000000185 -0.000000416 -0.000000241 21 6 -0.000000409 -0.000000533 -0.000000293 22 6 -0.000000409 -0.000000555 -0.000000238 23 6 -0.000000239 -0.000000396 -0.000000113 24 6 -0.000000103 -0.000000230 -0.000000059 25 6 -0.000000147 -0.000000197 -0.000000218 26 6 0.000000215 0.000000280 0.000000111 27 6 0.000000362 0.000000499 0.000000212 28 6 0.000000523 0.000000647 0.000000234 29 6 0.000000505 0.000000614 0.000000236 30 6 0.000000350 0.000000410 0.000000107 31 6 0.000000256 0.000000219 0.000000060 32 1 -0.000000419 0.000000323 0.000000884 33 1 -0.000000172 0.000000265 0.000000549 34 1 0.000000087 0.000000117 -0.000000004 35 1 0.000000133 -0.000000124 -0.000000299 36 1 -0.000000284 -0.000000735 -0.000000581 37 1 -0.000000466 -0.000000729 -0.000000400 38 1 -0.000000568 -0.000000720 -0.000000273 39 1 -0.000000029 -0.000000040 -0.000000027 40 1 0.000000052 -0.000000049 -0.000000133 41 1 0.000000386 0.000000525 0.000000227 42 1 0.000000597 0.000000743 0.000000275 43 1 0.000000351 0.000000367 0.000000078 44 1 -0.000000188 -0.000000048 0.000000095 45 1 -0.000000262 -0.000000148 0.000000083 46 1 0.000000456 0.000000126 -0.000000339 47 1 0.000000448 -0.000000079 -0.000000570 48 1 0.000000528 0.000000178 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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= -6.82D-11 DEPred=-1.41D-10 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.29536186D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 0.00000 0.00000 0.00000 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-3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.290560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928276 6.666313 2 9 0 -2.012120 10.806876 2.820637 3 9 0 2.347915 9.408340 -0.072986 4 8 0 1.087456 8.426218 4.446916 5 7 0 1.127617 11.186072 5.097252 6 7 0 2.117650 10.906746 5.974735 7 7 0 2.737449 12.579361 4.591090 8 7 0 -0.487014 7.382620 6.488846 9 7 0 3.761072 4.252793 12.000360 10 6 0 3.055626 11.765422 5.631101 11 6 0 1.519820 12.182358 4.282821 12 6 0 -0.105028 10.428597 5.106129 13 6 0 -0.056472 9.192654 4.168623 14 6 0 -1.346581 8.331818 4.367060 15 6 0 -1.353542 7.107235 3.441433 16 6 0 -1.470724 7.876733 5.798018 17 6 0 -2.190361 7.236003 8.031300 18 6 0 -0.870747 7.018996 7.765152 19 6 0 2.981807 4.724019 11.286736 20 6 0 0.123778 6.437852 8.684456 21 6 0 -0.112267 6.381103 10.061844 22 6 0 0.818488 5.818539 10.917106 23 6 0 2.013410 5.306777 10.403156 24 6 0 2.264243 5.366863 9.030218 25 6 0 1.324746 5.928605 8.182379 26 6 0 0.058016 9.654068 2.719147 27 6 0 1.168245 9.311365 1.951939 28 6 0 1.265850 9.754693 0.644578 29 6 0 0.293956 10.539143 0.050133 30 6 0 -0.818776 10.888941 0.804418 31 6 0 -0.913279 10.444066 2.109441 32 1 0 4.001409 11.812050 6.152058 33 1 0 0.892612 12.581564 3.498828 34 1 0 0.947410 8.008156 5.317032 35 1 0 -2.208154 8.960418 4.132013 36 1 0 -2.740285 7.011966 8.932398 37 1 0 -1.024537 6.795716 10.475514 38 1 0 0.629815 5.780369 11.983601 39 1 0 3.192081 4.971412 8.633562 40 1 0 1.514467 5.970958 7.117137 41 1 0 1.950683 8.702572 2.383668 42 1 0 0.410657 10.865264 -0.976104 43 1 0 -1.614031 11.500585 0.395483 44 1 0 -0.926975 11.085918 4.822158 45 1 0 -0.255360 10.104995 6.135540 46 1 0 -0.463353 6.500799 3.615252 47 1 0 -2.237229 6.493063 3.627217 48 1 0 -1.365158 7.414053 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898989 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467681 3.896756 5.601859 2.835727 0.000000 6 N 5.938927 5.197433 6.234835 3.090073 1.352097 7 N 7.652173 5.369787 5.653381 4.471226 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360024 9 N 9.344392 12.670954 13.203877 9.034391 10.132046 10 C 7.221321 5.873633 6.212350 4.052934 2.082753 11 C 6.630949 4.062576 5.230102 3.784502 1.345254 12 C 4.112755 3.000594 5.820745 2.422003 1.446810 13 C 4.043144 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701175 3.808734 5.598840 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265463 17 C 1.719293 6.319329 9.539101 5.000851 5.934700 18 C 2.540948 6.332377 8.803701 4.101893 5.336260 19 C 8.190420 11.559208 12.303981 8.004872 9.138154 20 C 3.986013 7.618058 9.511223 4.779018 6.035007 21 C 4.702219 8.696665 10.859624 6.095018 7.019417 22 C 6.074579 9.922130 11.662244 6.981095 7.923173 23 C 6.760693 10.195615 11.255410 6.787127 7.968899 24 C 6.291611 9.297307 9.960365 5.634815 7.115008 25 C 4.977280 7.980005 9.017010 4.499785 6.099002 26 C 5.267775 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661854 28 C 7.587517 4.072764 1.343772 4.031680 4.679130 29 C 7.827368 3.614604 2.347897 4.942246 5.156250 30 C 6.911643 2.344343 3.604156 4.792339 4.722833 31 C 5.598160 1.358265 4.058460 3.679462 3.693622 32 H 7.999972 6.947753 6.874812 4.781474 3.124604 33 H 6.828910 3.470869 4.994508 4.266584 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190599 35 H 2.841474 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230850 10.617407 6.063931 6.862373 37 H 4.426255 8.698383 11.378492 6.592651 7.268610 38 H 6.772886 10.779865 12.707294 8.000723 8.768764 39 H 7.115427 9.743020 9.808308 5.821781 7.442412 40 H 4.917061 7.367688 8.012995 3.652494 5.605979 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859230 4.504276 2.586739 5.984660 6.123937 43 H 7.343927 2.553641 4.504882 5.758809 5.451806 44 H 4.190522 2.293793 6.123855 3.357491 2.075345 45 H 3.522628 3.816730 6.768172 2.733660 2.039459 46 H 4.200981 4.644610 5.473583 2.608431 5.165200 47 H 3.440676 4.394341 6.573726 3.932241 5.958819 48 H 4.593704 3.480174 4.883788 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403496 0.000000 9 N 9.126011 11.192712 7.630128 0.000000 10 C 1.317273 1.358438 5.700437 9.874448 0.000000 11 C 2.201627 1.317294 5.650789 11.289890 2.085760 12 C 2.433804 3.601489 3.366867 10.030838 3.471661 13 C 3.305595 4.410698 2.974058 10.015587 4.294546 14 C 4.606058 5.896704 2.478267 10.049569 5.724235 15 C 5.736120 6.928353 3.180162 10.371227 6.777471 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021858 8.041756 2.302619 7.750647 7.334642 18 C 5.220221 7.349245 1.381460 6.858762 6.519137 19 C 8.196965 10.324620 6.490041 1.156965 9.031779 20 C 5.593668 7.829754 2.467054 5.385129 6.804536 21 C 6.492953 8.744623 3.729583 4.826003 7.658846 22 C 7.211428 9.455665 4.874441 3.504826 8.265111 23 C 7.140128 9.337816 5.087540 2.591576 8.097705 24 C 6.328331 8.482329 4.253383 3.507619 7.288474 25 C 5.503115 7.689320 2.874837 4.829183 6.601015 26 C 4.050944 4.386442 4.434768 11.359020 4.682196 27 C 4.430519 4.484118 5.200334 11.544812 4.808413 28 C 5.519362 5.071421 6.546352 12.862769 5.666722 29 C 6.209823 5.545578 7.213223 13.940840 6.346478 30 C 5.946015 5.462888 6.687082 13.797195 6.251086 31 C 4.933670 4.903660 5.360349 12.570271 5.468114 32 H 2.097514 2.150112 6.315000 9.560479 1.080776 33 H 3.230457 2.143937 6.154072 12.242244 3.145044 34 H 3.194348 4.962574 1.954998 8.166170 4.319752 35 H 5.088850 6.145445 3.317594 10.940945 6.150016 36 H 6.893229 8.935794 3.344482 7.700199 8.190634 37 H 6.857909 9.068050 4.065330 5.629713 8.050718 38 H 8.037403 10.262437 5.831539 3.484041 9.058680 39 H 6.591809 8.627233 4.893819 3.489341 7.429130 40 H 5.102050 7.179664 2.528530 5.643155 6.177321 41 H 4.216873 4.530034 4.953496 10.749828 4.598670 42 H 7.157494 6.272619 8.286139 14.944520 7.173653 43 H 6.738408 6.140217 7.440220 14.700184 7.020508 44 H 3.260411 3.963808 4.084830 10.963393 4.120343 45 H 2.509948 4.179081 2.754962 9.207394 3.738195 46 H 5.625043 6.938754 3.005946 9.654499 6.645534 47 H 6.629963 7.919564 3.470373 10.540776 7.734833 48 H 6.094972 6.952544 4.187813 11.337946 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806028 4.827240 3.916559 4.667304 18 C 6.670963 4.391140 4.280520 3.673819 4.351485 19 C 10.335330 8.959390 8.936854 8.923736 9.274899 20 C 7.370391 5.364962 5.292841 4.938519 5.488154 21 C 8.349573 6.398545 6.529777 6.144867 6.774797 22 C 9.219750 7.474822 7.595540 7.342152 7.890763 23 C 9.218229 7.666767 7.632421 7.541543 7.940000 24 C 8.339240 6.828841 6.607382 6.601065 6.881263 25 C 7.372519 5.635379 5.354626 5.241000 5.571262 26 C 3.312732 2.514789 1.525449 2.537096 3.000092 27 C 3.714729 3.580272 2.535294 3.621695 3.665542 28 C 4.381194 4.715812 3.805695 4.765106 4.657536 29 C 4.703035 5.072918 4.347159 5.118545 5.098349 30 C 4.386484 4.384754 3.844005 4.416998 4.641241 31 C 3.696648 3.103812 2.557417 3.121889 3.619734 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582471 4.881409 5.917498 34 H 4.338341 2.647761 1.931231 2.503916 3.102242 35 H 4.929648 2.743646 2.164488 1.092105 2.154425 36 H 8.154754 5.767000 5.886578 4.952447 5.664171 37 H 8.592969 6.547795 6.816109 6.306864 7.048658 38 H 10.053834 8.333405 8.555031 8.272105 8.869211 39 H 8.586218 7.286602 6.950371 7.077769 7.223754 40 H 6.827508 5.151452 4.641218 4.617594 4.798687 41 H 3.987648 3.823205 2.730369 3.865650 3.818621 42 H 5.533649 6.119654 5.429922 6.168925 6.062163 43 H 5.039567 5.061268 4.689256 5.087833 5.352307 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054646 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308129 6.777410 27 C 4.880026 7.248862 6.573119 10.557992 7.394239 28 C 6.129724 8.535389 7.921594 11.895701 8.771852 29 C 6.575767 8.987859 8.559760 12.934507 9.560391 30 C 5.868090 8.212980 7.964358 12.740866 9.099208 31 C 4.528526 6.855001 6.612109 11.494059 7.768916 32 H 6.749541 7.925262 7.022346 8.811623 7.094439 33 H 5.745178 7.656570 7.228632 11.258653 8.076326 34 H 2.469006 4.220081 3.205843 7.110675 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821478 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182471 5.870415 4.631771 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805953 6.940206 42 H 7.639349 10.053366 9.635629 13.953600 10.630649 43 H 6.506937 8.764960 8.657317 13.625820 9.867032 44 H 3.398064 5.168809 5.020382 9.876392 6.133999 45 H 2.560504 3.945789 3.543688 8.122128 4.482037 46 H 2.769921 4.798392 4.201925 8.595216 5.103481 47 H 2.685973 4.466555 4.389349 9.435894 5.581494 48 H 3.436685 5.699905 5.408051 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082738 9.042483 7.942115 6.732800 27 C 8.717610 9.627896 9.390107 8.176941 7.091259 28 C 10.097783 11.009917 10.750472 9.516764 8.453453 29 C 10.848441 11.859610 11.726861 10.548765 9.404947 30 C 10.320838 11.430488 11.459389 10.376037 9.145159 31 C 8.966048 10.097994 10.185429 9.152694 7.891687 32 H 7.855186 8.292095 8.021381 7.269250 6.775076 33 H 9.084530 10.038668 10.092000 9.193996 8.147654 34 H 5.126740 6.014306 5.856831 4.743231 3.560496 35 H 6.797684 8.066564 8.396304 7.543765 6.170797 36 H 2.929183 4.245962 5.260077 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078495 8.709049 7.443245 6.458462 42 H 11.925496 12.926106 12.765311 11.566965 10.444328 43 H 11.040966 12.202760 12.315645 11.279283 10.015944 44 H 7.088960 8.242592 8.555225 7.784551 6.554328 45 H 5.413290 6.510777 6.810488 6.097332 4.912079 46 H 6.457255 7.444842 7.323639 6.168262 4.937951 47 H 6.777347 7.933150 8.086319 7.122079 5.809973 48 H 7.837640 8.941640 8.944148 7.835785 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484469 7.252516 7.258345 33 H 3.142401 3.628090 4.034507 4.052576 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308604 8.324101 9.605187 10.027075 9.207996 37 H 8.336866 9.153586 10.518970 11.155279 10.503663 38 H 10.057962 10.648572 12.032174 12.851707 12.376189 39 H 8.168839 8.220413 9.508628 10.633626 10.601868 40 H 5.918519 6.160963 7.501498 8.502970 8.335526 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319328 3.650754 4.733167 5.439836 5.223304 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673696 3.195868 3.932198 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949120 4.921882 0.000000 35 H 2.822891 7.125382 4.809197 3.502664 0.000000 36 H 7.853026 8.730494 8.587319 5.259502 5.208006 37 H 9.127652 8.313604 9.264214 5.654072 6.806386 38 H 11.028610 9.041886 10.877347 7.036124 8.933880 39 H 9.453469 7.321694 9.464009 5.025906 8.083232 40 H 7.140005 6.421418 7.561678 2.777068 5.630785 41 H 3.363077 5.298594 4.172490 3.177009 4.518752 42 H 3.383904 8.037450 4.816948 6.932152 6.048097 43 H 2.131886 8.047878 4.133102 6.555889 4.557092 44 H 2.787651 5.156052 2.701677 3.637422 2.575941 45 H 4.093568 4.586326 3.795192 2.552125 3.022843 46 H 4.244910 7.387752 6.231204 2.675525 3.059591 47 H 4.434739 8.578290 6.847060 3.910615 2.518631 48 H 3.076735 7.890722 5.746371 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317706 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290159 4.949890 2.472453 0.000000 41 H 8.230990 8.829836 10.121396 7.384022 5.482492 42 H 11.088497 12.237670 13.923295 11.611179 9.522246 43 H 9.710565 11.139584 13.116409 11.558320 9.249049 44 H 6.064590 7.097591 9.047580 8.299434 6.114768 45 H 4.854286 5.511655 7.327055 6.669230 4.602834 46 H 5.806700 6.889493 8.470142 6.394111 4.056562 47 H 5.354183 6.961422 8.863240 7.540313 5.150472 48 H 6.693275 8.112033 9.929972 8.103323 5.716673 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491729 6.394763 6.057131 4.763915 4.402879 47 H 4.895605 6.878808 5.992308 4.923309 4.823437 48 H 3.557415 5.140400 4.555961 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987918320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000018 -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 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000444 -0.000000514 2 9 0.000000086 0.000000046 -0.000000099 3 9 0.000000649 0.000000849 0.000000356 4 8 0.000000127 0.000000235 0.000000064 5 7 -0.000000189 0.000000076 0.000000489 6 7 -0.000000425 0.000000177 0.000000382 7 7 -0.000000249 0.000000555 0.000000816 8 7 -0.000000096 -0.000000268 -0.000000175 9 7 -0.000000461 -0.000000371 -0.000000074 10 6 -0.000000369 0.000000145 0.000000713 11 6 -0.000000370 0.000000100 0.000000632 12 6 -0.000000087 0.000000080 0.000000187 13 6 0.000000110 0.000000127 0.000000041 14 6 0.000000176 -0.000000092 -0.000000253 15 6 0.000000399 0.000000039 -0.000000397 16 6 0.000000042 -0.000000250 -0.000000273 17 6 -0.000000107 -0.000000560 -0.000000497 18 6 -0.000000087 -0.000000397 -0.000000370 19 6 -0.000000170 -0.000000444 0.000000073 20 6 -0.000000205 -0.000000373 -0.000000303 21 6 -0.000000365 -0.000000611 -0.000000360 22 6 -0.000000557 -0.000000556 -0.000000233 23 6 -0.000000361 -0.000000362 -0.000000205 24 6 -0.000000148 -0.000000134 -0.000000230 25 6 -0.000000075 -0.000000159 -0.000000131 26 6 0.000000293 0.000000278 0.000000055 27 6 0.000000359 0.000000494 0.000000224 28 6 0.000000509 0.000000641 0.000000301 29 6 0.000000492 0.000000614 0.000000205 30 6 0.000000342 0.000000402 0.000000151 31 6 0.000000255 0.000000251 0.000000052 32 1 -0.000000441 0.000000334 0.000000847 33 1 -0.000000180 0.000000310 0.000000520 34 1 0.000000067 0.000000075 0.000000013 35 1 0.000000125 -0.000000130 -0.000000280 36 1 -0.000000312 -0.000000729 -0.000000568 37 1 -0.000000490 -0.000000738 -0.000000358 38 1 -0.000000569 -0.000000736 -0.000000250 39 1 -0.000000008 -0.000000047 -0.000000017 40 1 0.000000075 -0.000000051 -0.000000102 41 1 0.000000386 0.000000539 0.000000237 42 1 0.000000601 0.000000744 0.000000268 43 1 0.000000339 0.000000364 0.000000078 44 1 -0.000000185 -0.000000105 0.000000150 45 1 -0.000000271 -0.000000121 0.000000097 46 1 0.000000472 0.000000126 -0.000000335 47 1 0.000000477 -0.000000072 -0.000000575 48 1 0.000000530 0.000000147 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 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= -4.59D-11 DEPred=-2.29D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.81383830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -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 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.002197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928303 6.666328 2 9 0 -2.012114 10.806884 2.820635 3 9 0 2.347912 9.408314 -0.072985 4 8 0 1.087454 8.426214 4.446918 5 7 0 1.127626 11.186076 5.097240 6 7 0 2.117678 10.906743 5.974701 7 7 0 2.737452 12.579364 4.591052 8 7 0 -0.487020 7.382626 6.488854 9 7 0 3.761070 4.252779 12.000356 10 6 0 3.055648 11.765419 5.631051 11 6 0 1.519815 12.182364 4.282805 12 6 0 -0.105017 10.428600 5.106131 13 6 0 -0.056471 9.192656 4.168627 14 6 0 -1.346585 8.331828 4.367070 15 6 0 -1.353555 7.107241 3.441447 16 6 0 -1.470727 7.876746 5.798029 17 6 0 -2.190363 7.236023 8.031312 18 6 0 -0.870752 7.019004 7.765162 19 6 0 2.981805 4.724009 11.286735 20 6 0 0.123773 6.437854 8.684462 21 6 0 -0.112310 6.381015 10.061841 22 6 0 0.818445 5.818448 10.917099 23 6 0 2.013407 5.306772 10.403158 24 6 0 2.264278 5.366945 9.030231 25 6 0 1.324780 5.928689 8.182394 26 6 0 0.058017 9.654065 2.719149 27 6 0 1.168244 9.311354 1.951942 28 6 0 1.265849 9.754676 0.644580 29 6 0 0.293959 10.539129 0.050131 30 6 0 -0.818770 10.888935 0.804416 31 6 0 -0.913274 10.444066 2.109440 32 1 0 4.001442 11.812042 6.151989 33 1 0 0.892593 12.581578 3.498828 34 1 0 0.947407 8.008153 5.317033 35 1 0 -2.208155 8.960431 4.132023 36 1 0 -2.740289 7.011997 8.932412 37 1 0 -1.024613 6.795558 10.475509 38 1 0 0.629741 5.780209 11.983586 39 1 0 3.192146 4.971560 8.633579 40 1 0 1.514532 5.971108 7.117160 41 1 0 1.950680 8.702559 2.383674 42 1 0 0.410661 10.865244 -0.976108 43 1 0 -1.614023 11.500581 0.395479 44 1 0 -0.926968 11.085920 4.822168 45 1 0 -0.255339 10.104999 6.135544 46 1 0 -0.463366 6.500803 3.615264 47 1 0 -2.237242 6.493071 3.627238 48 1 0 -1.365175 7.414053 2.394270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233167 4.794037 0.000000 5 N 5.467683 3.896752 5.601853 2.835731 0.000000 6 N 5.938942 5.197430 6.234805 3.090066 1.352097 7 N 7.652175 5.369770 5.653365 4.471233 2.188382 8 N 2.551974 5.244739 7.429534 2.781645 4.360035 9 N 9.344397 12.670960 13.203867 9.034391 10.132060 10 C 7.221333 5.873622 6.212315 4.052931 2.082753 11 C 6.630944 4.062561 5.230106 3.784513 1.345253 12 C 4.112753 3.000601 5.820746 2.422003 1.446810 13 C 4.043143 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847285 15 C 3.701175 3.808736 5.598841 2.951132 5.053197 16 C 1.736481 4.212325 7.169136 2.944776 4.265467 17 C 1.719293 6.319334 9.539100 5.000852 5.934707 18 C 2.540950 6.332384 8.803700 4.101896 5.336273 19 C 8.190425 11.559214 12.303973 8.004872 9.138169 20 C 3.986015 7.618065 9.511220 4.779021 6.035023 21 C 4.702218 8.696702 10.859646 6.095050 7.019495 22 C 6.074579 9.922161 11.662262 6.981121 7.923243 23 C 6.760698 10.195622 11.255403 6.787128 7.968914 24 C 6.291617 9.297287 9.960331 5.634785 7.114962 25 C 4.977287 7.979982 9.016977 4.499748 6.098948 26 C 5.267776 2.371652 3.619395 2.356384 3.024308 27 C 6.426004 3.620209 2.345494 2.648567 3.661848 28 C 7.587517 4.072763 1.343773 4.031676 4.679123 29 C 7.827370 3.614603 2.347897 4.942244 5.156243 30 C 6.911646 2.344343 3.604156 4.792338 4.722826 31 C 5.598162 1.358265 4.058460 3.679462 3.693616 32 H 7.999990 6.947742 6.874763 4.781468 3.124604 33 H 6.828897 3.470851 4.994537 4.266603 2.134851 34 H 4.147485 4.777412 5.742313 0.975443 3.190608 35 H 2.841472 2.273227 6.216143 3.353443 4.124630 36 H 2.455445 7.230852 10.617405 6.063932 6.862379 37 H 4.426252 8.698448 11.378539 6.592707 7.268739 38 H 6.772883 10.779913 12.707327 8.000763 8.768868 39 H 7.115435 9.742980 9.808250 5.821726 7.442322 40 H 4.917073 7.367638 8.012933 3.652415 5.605860 41 H 6.571878 4.508087 2.586707 2.253553 3.769445 42 H 8.859231 4.504276 2.586739 5.984657 6.123930 43 H 7.343929 2.553639 4.504883 5.758808 5.451798 44 H 4.190509 2.293803 6.123865 3.357491 2.075344 45 H 3.522631 3.816742 6.768169 2.733656 2.039460 46 H 4.200983 4.644609 5.473580 2.608428 5.165200 47 H 3.440675 4.394346 6.573730 3.932240 5.958820 48 H 4.593703 3.480176 4.883794 3.354583 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403511 0.000000 9 N 9.126034 11.192747 7.630129 0.000000 10 C 1.317273 1.358438 5.700456 9.874483 0.000000 11 C 2.201627 1.317294 5.650799 11.289913 2.085760 12 C 2.433805 3.601489 3.366869 10.030839 3.471661 13 C 3.305589 4.410696 2.974060 10.015587 4.294541 14 C 4.606059 5.896701 2.478266 10.049569 5.724234 15 C 5.736117 6.928352 3.180159 10.371223 6.777467 16 C 4.699866 6.424965 1.299644 8.886715 5.969734 17 C 6.021881 8.041768 2.302618 7.750653 7.334665 18 C 5.220247 7.349266 1.381460 6.858765 6.519164 19 C 8.196988 10.324654 6.490042 1.156965 9.031814 20 C 5.593696 7.829781 2.467054 5.385131 6.804569 21 C 6.493055 8.744724 3.729593 4.826003 7.658959 22 C 7.211522 9.455762 4.874448 3.504826 8.265219 23 C 7.140153 9.337848 5.087542 2.591576 8.097740 24 C 6.328279 8.482286 4.253376 3.507620 7.288426 25 C 5.503055 7.689268 2.874827 4.829184 6.600959 26 C 4.050928 4.386429 4.434770 11.359019 4.682177 27 C 4.430494 4.484106 5.200334 11.544807 4.808386 28 C 5.519335 5.071402 6.546352 12.862763 5.666689 29 C 6.209800 5.545555 7.213224 13.940837 6.346446 30 C 5.945997 5.462863 6.687084 13.797194 6.251059 31 C 4.933657 4.903641 5.360352 12.570272 5.468095 32 H 2.097515 2.150111 6.315022 9.560524 1.080776 33 H 3.230457 2.143936 6.154079 12.242264 3.145044 34 H 3.194351 4.962588 1.955001 8.166171 4.319761 35 H 5.088852 6.145438 3.317593 10.940946 6.150013 36 H 6.893253 8.935805 3.344482 7.700210 8.190658 37 H 6.858069 9.068207 4.065350 5.629711 8.050890 38 H 8.037537 10.262578 5.831550 3.484042 9.058833 39 H 6.591700 8.627134 4.893807 3.489342 7.429019 40 H 5.101910 7.179540 2.528510 5.643154 6.177183 41 H 4.216846 4.530027 4.953495 10.749820 4.598644 42 H 7.157469 6.272593 8.286140 14.944516 7.173619 43 H 6.738393 6.140190 7.440222 14.700185 7.020483 44 H 3.260415 3.963806 4.084824 10.963389 4.120345 45 H 2.509955 4.179083 2.754963 9.207391 3.738201 46 H 5.625036 6.938753 3.005943 9.654493 6.645528 47 H 6.629962 7.919562 3.470364 10.540767 7.734830 48 H 6.094968 6.952542 4.187812 11.337943 6.996772 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975877 2.527190 1.506703 2.481803 17 C 7.230700 4.806028 4.827240 3.916558 4.667301 18 C 6.670975 4.391143 4.280523 3.673820 4.351481 19 C 10.335352 8.959391 8.936855 8.923736 9.274895 20 C 7.370408 5.364966 5.292843 4.938519 5.488149 21 C 8.349655 6.398598 6.529809 6.144878 6.774784 22 C 9.219827 7.474867 7.595566 7.342160 7.890751 23 C 9.218249 7.666769 7.632422 7.541543 7.939996 24 C 8.339197 6.828797 6.607354 6.601055 6.881268 25 C 7.372468 5.635327 5.354592 5.240989 5.571269 26 C 3.312728 2.514790 1.525449 2.537097 3.000094 27 C 3.714731 3.580271 2.535293 3.621696 3.665544 28 C 4.381193 4.715813 3.805695 4.765107 4.657538 29 C 4.703028 5.072921 4.347160 5.118547 5.098351 30 C 4.386471 4.384758 3.844006 4.417000 4.641243 31 C 3.696636 3.103816 2.557419 3.121890 3.619736 32 H 3.128812 4.457661 5.221262 6.625649 7.626152 33 H 1.080463 2.866001 3.582478 4.881408 5.917503 34 H 4.338354 2.647761 1.931231 2.503915 3.102239 35 H 4.929640 2.743646 2.164488 1.092105 2.154426 36 H 8.154754 5.766997 5.886577 4.952445 5.664168 37 H 8.593101 6.547891 6.816168 6.306887 7.048644 38 H 10.053947 8.333475 8.555072 8.272118 8.869195 39 H 8.586130 7.286526 6.950321 7.077752 7.223764 40 H 6.827393 5.151350 4.641149 4.617573 4.798707 41 H 3.987655 3.823203 2.730368 3.865650 3.818624 42 H 5.533642 6.119657 5.429923 6.168927 6.062164 43 H 5.039551 5.061273 4.689257 5.087834 5.352308 44 H 2.734931 1.090096 2.183880 2.822803 4.232996 45 H 3.301403 1.089498 2.177311 2.731749 4.177414 46 H 6.054648 4.216478 2.778101 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172935 1.092074 48 H 5.884431 4.246138 2.832751 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607519 5.701813 0.000000 20 C 3.597824 2.533556 1.473747 4.228171 0.000000 21 C 4.718326 3.028595 2.501399 3.717470 1.398620 22 C 5.973423 4.403432 3.772192 2.452458 2.418864 23 C 6.320694 5.198014 4.267217 1.434613 2.793560 24 C 5.540442 4.933064 3.762727 2.453573 2.418297 25 C 4.158724 3.753423 2.486610 3.719397 1.397762 26 C 3.869809 6.254696 5.767877 10.308129 6.777411 27 C 4.880026 7.248861 6.573120 10.557988 7.394238 28 C 6.129724 8.535388 7.921594 11.895696 8.771851 29 C 6.575768 8.987859 8.559762 12.934504 9.560392 30 C 5.868092 8.212981 7.964361 12.740866 9.099211 31 C 4.528528 6.855003 6.612113 11.494060 7.768920 32 H 6.749554 7.925292 7.022380 8.811667 7.094479 33 H 5.745176 7.656565 7.228639 11.258672 8.076338 34 H 2.469007 4.220083 3.205846 7.110676 3.805757 35 H 2.119846 4.263608 4.330991 9.801676 5.703156 36 H 3.490549 1.079160 2.204017 6.596975 2.931547 37 H 4.821495 2.743553 2.723892 4.582661 2.157451 38 H 6.860652 5.068812 4.645557 2.670836 3.401870 39 H 6.182462 5.870428 4.631773 2.672968 3.401106 40 H 3.779330 4.020191 2.684692 4.592765 2.146741 41 H 4.903653 7.155053 6.305176 9.805946 6.940203 42 H 7.639350 10.053367 9.635630 13.953596 10.630649 43 H 6.506939 8.764962 8.657321 13.625821 9.867035 44 H 3.398055 5.168799 5.020376 9.876388 6.133995 45 H 2.560507 3.945792 3.543692 8.122125 4.482038 46 H 2.769921 4.798391 4.201922 8.595211 5.103476 47 H 2.685970 4.466547 4.389340 9.435884 5.581483 48 H 3.436685 5.699902 5.408049 10.257120 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040957 9.082764 9.042483 7.942087 6.732768 27 C 8.717636 9.627918 9.390103 8.176909 7.091225 28 C 10.097808 11.009938 10.750467 9.516732 8.453419 29 C 10.848470 11.859633 11.726859 10.548736 9.404916 30 C 10.320869 11.430515 11.459390 10.376010 9.145130 31 C 8.966080 10.098022 10.185431 9.152668 7.891659 32 H 7.855314 8.292220 8.021425 7.269201 6.775020 33 H 9.084600 10.038734 10.092017 9.193958 8.147607 34 H 5.126771 6.014331 5.856832 4.743202 3.560460 35 H 6.797697 8.066574 8.396305 7.543755 6.170785 36 H 2.929167 4.245954 5.260087 5.268914 4.273273 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282496 9.078513 8.709043 7.443211 6.458426 42 H 11.925524 12.926129 12.765308 11.566935 10.444297 43 H 11.040998 12.202787 12.315647 11.279257 10.015917 44 H 7.089004 8.242628 8.555221 7.784505 6.554275 45 H 5.413346 6.510822 6.810486 6.097281 4.912020 46 H 6.457240 7.444827 7.323634 6.168269 4.937961 47 H 6.777315 7.933121 8.086310 7.122090 5.809989 48 H 7.837633 8.941632 8.944146 7.835787 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656135 5.649854 6.484426 7.252476 7.258313 33 H 3.142411 3.628113 4.034529 4.052588 3.612985 34 H 3.201413 3.615376 4.998357 5.879888 5.637552 35 H 2.759144 4.034349 4.986160 5.041300 4.089314 36 H 7.308603 8.324100 9.605186 10.027075 9.207996 37 H 8.336923 9.153637 10.519020 11.155334 10.503721 38 H 10.058003 10.648609 12.032211 12.851747 12.376232 39 H 8.168789 8.220358 9.508572 10.633574 10.601819 40 H 5.918455 6.160896 7.501435 8.502912 8.335470 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728203 3.972052 4.902336 4.956004 4.024033 45 H 3.460244 4.489877 5.708540 6.125557 5.417835 46 H 3.319326 3.650752 4.733164 5.439833 5.223302 47 H 4.010576 4.727226 5.639678 5.964332 5.413317 48 H 2.673702 3.195876 3.932204 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509071 0.000000 33 H 3.124182 4.158893 0.000000 34 H 4.436717 4.949127 4.921899 0.000000 35 H 2.822894 7.125380 4.809187 3.502663 0.000000 36 H 7.853026 8.730528 8.587310 5.259504 5.208003 37 H 9.127712 8.313794 9.264329 5.654125 6.806414 38 H 11.028654 9.042063 10.877446 7.036162 8.933896 39 H 9.453422 7.321574 9.463931 5.025856 8.083214 40 H 7.139948 6.421276 7.561577 2.776984 5.630763 41 H 3.363077 5.298558 4.172518 3.177004 4.518753 42 H 3.383904 8.037406 4.816960 6.932149 6.048100 43 H 2.131885 8.047848 4.133092 6.555888 4.557095 44 H 2.787661 5.156055 2.701671 3.637420 2.575935 45 H 4.093575 4.586334 3.795190 2.552121 3.022849 46 H 4.244908 7.387743 6.231212 2.675519 3.059592 47 H 4.434745 8.578286 6.847063 3.910609 2.518634 48 H 3.076739 7.890713 5.746380 3.774061 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317658 0.000000 38 H 4.709996 2.458071 0.000000 39 H 6.280642 4.949821 4.294460 0.000000 40 H 4.741528 4.290161 4.949889 2.472451 0.000000 41 H 8.230987 8.829883 10.121429 7.383963 5.482421 42 H 11.088496 12.237724 13.923334 11.611126 9.522189 43 H 9.710565 11.139643 13.116454 11.558273 9.248996 44 H 6.064576 7.097677 9.047642 8.299359 6.114672 45 H 4.854287 5.511759 7.327126 6.669148 4.602724 46 H 5.806700 6.889474 8.470121 6.394126 4.056592 47 H 5.354177 6.961378 8.863200 7.540338 5.150515 48 H 6.693272 8.112025 9.929961 8.103329 5.716686 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461784 5.954658 4.498840 0.000000 45 H 4.572733 7.183113 6.061519 1.771510 0.000000 46 H 3.491727 6.394760 6.057129 4.763911 4.402876 47 H 4.895607 6.878814 5.992314 4.923305 4.823438 48 H 3.557423 5.140405 4.555964 4.423723 4.740260 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988183577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000063 -0.000009 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000566 -0.000000559 2 9 0.000000183 0.000000010 0.000000148 3 9 0.000000511 0.000000909 0.000000488 4 8 -0.000000154 0.000000149 0.000000190 5 7 0.000000138 -0.000000231 0.000000393 6 7 -0.000000650 0.000000207 0.000000427 7 7 -0.000000396 0.000000312 0.000000697 8 7 0.000000259 -0.000000201 0.000000025 9 7 -0.000000277 -0.000000411 0.000000085 10 6 -0.000000451 0.000000263 0.000000770 11 6 0.000000016 0.000000761 0.000000615 12 6 -0.000000376 -0.000000020 0.000000358 13 6 0.000000505 0.000000063 -0.000000287 14 6 -0.000000032 -0.000000226 -0.000000301 15 6 0.000000779 0.000000088 -0.000000415 16 6 -0.000000054 -0.000000102 -0.000000463 17 6 -0.000000289 -0.000000771 -0.000000290 18 6 -0.000000233 -0.000000228 -0.000000571 19 6 -0.000000563 -0.000000299 -0.000000278 20 6 -0.000000152 -0.000000500 -0.000000091 21 6 -0.000000372 -0.000000434 -0.000000377 22 6 -0.000000124 -0.000000702 -0.000000198 23 6 -0.000000423 -0.000000295 -0.000000188 24 6 0.000000036 -0.000000309 0.000000125 25 6 -0.000000379 -0.000000226 -0.000000115 26 6 0.000000030 0.000000376 0.000000134 27 6 0.000000253 0.000000620 0.000000172 28 6 0.000000723 0.000000555 0.000000022 29 6 0.000000458 0.000000650 0.000000413 30 6 0.000000340 0.000000414 0.000000006 31 6 0.000000291 0.000000066 0.000000172 32 1 -0.000000501 0.000000316 0.000000860 33 1 -0.000000256 0.000000157 0.000000505 34 1 0.000000041 0.000000085 0.000000130 35 1 0.000000188 -0.000000123 -0.000000385 36 1 -0.000000258 -0.000000804 -0.000000544 37 1 -0.000000508 -0.000000633 -0.000000483 38 1 -0.000000514 -0.000000693 -0.000000356 39 1 -0.000000144 -0.000000048 0.000000014 40 1 -0.000000019 -0.000000039 -0.000000244 41 1 0.000000398 0.000000497 0.000000171 42 1 0.000000603 0.000000745 0.000000235 43 1 0.000000401 0.000000353 0.000000041 44 1 -0.000000206 0.000000047 0.000000013 45 1 -0.000000198 -0.000000148 0.000000106 46 1 0.000000349 0.000000140 -0.000000359 47 1 0.000000356 -0.000000068 -0.000000536 48 1 0.000000512 0.000000291 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000909 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000112 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 6.28D-11 DEPred=-3.00D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.72274381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30843 0.69157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 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D97 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 -0.00000 -3.13528 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.701779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928287 6.666318 2 9 0 -2.012117 10.806878 2.820638 3 9 0 2.347915 9.408333 -0.072985 4 8 0 1.087456 8.426216 4.446917 5 7 0 1.127619 11.186075 5.097246 6 7 0 2.117662 10.906747 5.974718 7 7 0 2.737445 12.579369 4.591074 8 7 0 -0.487015 7.382621 6.488849 9 7 0 3.761068 4.252783 12.000361 10 6 0 3.055633 11.765426 5.631078 11 6 0 1.519813 12.182365 4.282815 12 6 0 -0.105023 10.428597 5.106130 13 6 0 -0.056470 9.192654 4.168625 14 6 0 -1.346581 8.331820 4.367063 15 6 0 -1.353544 7.107236 3.441438 16 6 0 -1.470724 7.876737 5.798022 17 6 0 -2.190361 7.236011 8.031305 18 6 0 -0.870748 7.018999 7.765156 19 6 0 2.981803 4.724011 11.286737 20 6 0 0.123776 6.437852 8.684458 21 6 0 -0.112280 6.381077 10.061844 22 6 0 0.818474 5.818511 10.917105 23 6 0 2.013407 5.306773 10.403158 24 6 0 2.264252 5.366884 9.030223 25 6 0 1.324755 5.928627 8.182385 26 6 0 0.058017 9.654067 2.719148 27 6 0 1.168246 9.311363 1.951940 28 6 0 1.265850 9.754689 0.644579 29 6 0 0.293957 10.539139 0.050133 30 6 0 -0.818773 10.888939 0.804418 31 6 0 -0.913277 10.444066 2.109441 32 1 0 4.001421 11.812054 6.152026 33 1 0 0.892597 12.581574 3.498830 34 1 0 0.947410 8.008154 5.317032 35 1 0 -2.208153 8.960421 4.132016 36 1 0 -2.740285 7.011978 8.932403 37 1 0 -1.024560 6.795670 10.475513 38 1 0 0.629792 5.780321 11.983597 39 1 0 3.192098 4.971451 8.633568 40 1 0 1.514485 5.971000 7.117145 41 1 0 1.950684 8.702569 2.383670 42 1 0 0.410659 10.865258 -0.976105 43 1 0 -1.614029 11.500583 0.395482 44 1 0 -0.926974 11.085917 4.822164 45 1 0 -0.255349 10.104995 6.135542 46 1 0 -0.463354 6.500799 3.615257 47 1 0 -2.237231 6.493065 3.627223 48 1 0 -1.365160 7.414051 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467681 3.896753 5.601855 2.835729 0.000000 6 N 5.938934 5.197430 6.234819 3.090070 1.352097 7 N 7.652172 5.369777 5.653375 4.471233 2.188382 8 N 2.551974 5.244735 7.429536 2.781643 4.360030 9 N 9.344393 12.670957 13.203877 9.034393 10.132057 10 C 7.221326 5.873626 6.212333 4.052935 2.082753 11 C 6.630944 4.062568 5.230105 3.784510 1.345253 12 C 4.112752 3.000597 5.820746 2.422003 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701176 3.808735 5.598840 2.951132 5.053197 16 C 1.736481 4.212321 7.169136 2.944775 4.265465 17 C 1.719293 6.319329 9.539101 5.000851 5.934703 18 C 2.540949 6.332378 8.803702 4.101894 5.336266 19 C 8.190422 11.559210 12.303982 8.004874 9.138165 20 C 3.986013 7.618059 9.511223 4.779020 6.035016 21 C 4.702219 8.696676 10.859632 6.095028 7.019444 22 C 6.074578 9.922139 11.662251 6.981104 7.923198 23 C 6.760694 10.195618 11.255410 6.787129 7.968909 24 C 6.291613 9.297302 9.960357 5.634808 7.115000 25 C 4.977282 7.979999 9.017003 4.499775 6.098991 26 C 5.267775 2.371651 3.619395 2.356385 3.024309 27 C 6.426003 3.620209 2.345494 2.648570 3.661850 28 C 7.587516 4.072764 1.343772 4.031679 4.679126 29 C 7.827367 3.614604 2.347897 4.942246 5.156246 30 C 6.911643 2.344343 3.604156 4.792339 4.722828 31 C 5.598159 1.358265 4.058460 3.679462 3.693618 32 H 7.999980 6.947746 6.874789 4.781473 3.124604 33 H 6.828901 3.470858 4.994524 4.266595 2.134850 34 H 4.147484 4.777409 5.742316 0.975443 3.190605 35 H 2.841473 2.273224 6.216141 3.353443 4.124631 36 H 2.455447 7.230849 10.617406 6.063931 6.862375 37 H 4.426254 8.698401 11.378507 6.592668 7.268651 38 H 6.772885 10.779879 12.707305 8.000736 8.768799 39 H 7.115429 9.743009 9.808294 5.821767 7.442392 40 H 4.917065 7.367674 8.012979 3.652473 5.605949 41 H 6.571879 4.508087 2.586707 2.253557 3.769447 42 H 8.859229 4.504276 2.586739 5.984659 6.123932 43 H 7.343925 2.553640 4.504882 5.758808 5.451801 44 H 4.190512 2.293798 6.123860 3.357491 2.075344 45 H 3.522629 3.816735 6.768171 2.733657 2.039459 46 H 4.200983 4.644610 5.473584 2.608429 5.165201 47 H 3.440678 4.394342 6.573727 3.932241 5.958819 48 H 4.593705 3.480176 4.883789 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403505 0.000000 9 N 9.126027 11.192737 7.630128 0.000000 10 C 1.317273 1.358438 5.700448 9.874472 0.000000 11 C 2.201627 1.317294 5.650795 11.289907 2.085760 12 C 2.433804 3.601489 3.366868 10.030840 3.471661 13 C 3.305592 4.410699 2.974060 10.015588 4.294544 14 C 4.606059 5.896704 2.478267 10.049569 5.724235 15 C 5.736119 6.928354 3.180161 10.371225 6.777470 16 C 4.699861 6.424963 1.299644 8.886714 5.969730 17 C 6.021870 8.041762 2.302618 7.750649 7.334654 18 C 5.220235 7.349256 1.381460 6.858763 6.519151 19 C 8.196981 10.324643 6.490041 1.156965 9.031802 20 C 5.593683 7.829769 2.467054 5.385130 6.804555 21 C 6.492991 8.744660 3.729586 4.826003 7.658889 22 C 7.211465 9.455703 4.874443 3.504826 8.265154 23 C 7.140144 9.337837 5.087541 2.591577 8.097727 24 C 6.328324 8.482328 4.253381 3.507620 7.288472 25 C 5.503105 7.689315 2.874834 4.829184 6.601009 26 C 4.050936 4.386437 4.434769 11.359021 4.682186 27 C 4.430506 4.484114 5.200335 11.544813 4.808400 28 C 5.519348 5.071413 6.546353 12.862770 5.666706 29 C 6.209810 5.545567 7.213223 13.940842 6.346462 30 C 5.946005 5.462875 6.687083 13.797197 6.251072 31 C 4.933663 4.903651 5.360350 12.570273 5.468104 32 H 2.097515 2.150111 6.315013 9.560510 1.080776 33 H 3.230457 2.143937 6.154076 12.242258 3.145044 34 H 3.194351 4.962584 1.955000 8.166172 4.319759 35 H 5.088852 6.145442 3.317594 10.940946 6.150015 36 H 6.893241 8.935799 3.344482 7.700202 8.190646 37 H 6.857964 9.068102 4.065336 5.629712 8.050777 38 H 8.037452 10.262488 5.831542 3.484041 9.058736 39 H 6.591785 8.627217 4.893816 3.489341 7.429110 40 H 5.102015 7.179638 2.528524 5.643155 6.177290 41 H 4.216860 4.530034 4.953497 10.749828 4.598659 42 H 7.157480 6.272607 8.286140 14.944521 7.173636 43 H 6.738399 6.140203 7.440221 14.700186 7.020494 44 H 3.260412 3.963807 4.084826 10.963391 4.120343 45 H 2.509951 4.179081 2.754962 9.207392 3.738197 46 H 5.625040 6.938757 3.005944 9.654495 6.645533 47 H 6.629963 7.919565 3.470370 10.540772 7.734833 48 H 6.094968 6.952543 4.187812 11.337943 6.996774 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975877 2.527189 1.506703 2.481804 17 C 7.230697 4.806026 4.827239 3.916558 4.667304 18 C 6.670969 4.391140 4.280521 3.673819 4.351484 19 C 10.335345 8.959391 8.936856 8.923736 9.274896 20 C 7.370401 5.364963 5.292842 4.938519 5.488152 21 C 8.349601 6.398560 6.529787 6.144870 6.774793 22 C 9.219778 7.474836 7.595548 7.342154 7.890758 23 C 9.218242 7.666768 7.632422 7.541543 7.939998 24 C 8.339236 6.828829 6.607375 6.601062 6.881263 25 C 7.372511 5.635365 5.354617 5.240997 5.571263 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714732 3.580271 2.535294 3.621695 3.665543 28 C 4.381195 4.715812 3.805695 4.765106 4.657537 29 C 4.703032 5.072919 4.347160 5.118546 5.098350 30 C 4.386477 4.384755 3.844005 4.416999 4.641242 31 C 3.696642 3.103813 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221266 6.625650 7.626155 33 H 1.080463 2.866002 3.582475 4.881409 5.917501 34 H 4.338350 2.647761 1.931231 2.503915 3.102240 35 H 4.929644 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.766997 5.886578 4.952446 5.664170 37 H 8.593010 6.547823 6.816126 6.306871 7.048654 38 H 10.053872 8.333426 8.555044 8.272109 8.869206 39 H 8.586202 7.286581 6.950357 7.077764 7.223755 40 H 6.827482 5.151423 4.641199 4.617588 4.798691 41 H 3.987654 3.823205 2.730369 3.865650 3.818622 42 H 5.533645 6.119655 5.429922 6.168926 6.062164 43 H 5.039558 5.061270 4.689257 5.087833 5.352308 44 H 2.734933 1.090096 2.183880 2.822806 4.232997 45 H 3.301403 1.089498 2.177311 2.731749 4.177414 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718320 3.028600 2.501399 3.717470 1.398620 22 C 5.973419 4.403434 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933057 3.762726 2.453573 2.418297 25 C 4.158728 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767876 10.308131 6.777411 27 C 4.880027 7.248862 6.573120 10.557993 7.394240 28 C 6.129724 8.535388 7.921595 11.895702 8.771853 29 C 6.575767 8.987858 8.559761 12.934508 9.560392 30 C 5.868090 8.212979 7.964358 12.740868 9.099209 31 C 4.528526 6.855000 6.612110 11.494060 7.768918 32 H 6.749549 7.925277 7.022364 8.811652 7.094462 33 H 5.745177 7.656566 7.228635 11.258666 8.076332 34 H 2.469006 4.220082 3.205844 7.110677 3.805757 35 H 2.119846 4.263609 4.330990 9.801675 5.703156 36 H 3.490550 1.079160 2.204016 6.596967 2.931544 37 H 4.821483 2.743565 2.723889 4.582662 2.157449 38 H 6.860646 5.068817 4.645556 2.670836 3.401870 39 H 6.182468 5.870418 4.631772 2.672967 3.401105 40 H 3.779337 4.020177 2.684690 4.592766 2.146740 41 H 4.903654 7.155055 6.305178 9.805953 6.940206 42 H 7.639349 10.053366 9.635629 13.953601 10.630650 43 H 6.506937 8.764960 8.657318 13.625822 9.867033 44 H 3.398058 5.168801 5.020377 9.876390 6.133996 45 H 2.560506 3.945790 3.543689 8.122127 4.482036 46 H 2.769921 4.798392 4.201923 8.595213 5.103478 47 H 2.685973 4.466554 4.389347 9.435889 5.581490 48 H 3.436685 5.699904 5.408050 10.257120 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040936 9.082747 9.042485 7.942108 6.732792 27 C 8.717618 9.627904 9.390108 8.176933 7.091251 28 C 10.097791 11.009924 10.750472 9.516757 8.453445 29 C 10.848450 11.859618 11.726862 10.548759 9.404939 30 C 10.320847 11.430497 11.459390 10.376030 9.145151 31 C 8.966057 10.098003 10.185430 9.152687 7.891680 32 H 7.855236 8.292146 8.021409 7.269250 6.775072 33 H 9.084552 10.038691 10.092011 9.193992 8.147646 34 H 5.126750 6.014315 5.856833 4.743224 3.560487 35 H 6.797688 8.066567 8.396305 7.543762 6.170794 36 H 2.929178 4.245959 5.260079 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282481 9.078502 8.709049 7.443237 6.458454 42 H 11.925505 12.926114 12.765312 11.566958 10.444320 43 H 11.040976 12.202768 12.315646 11.279276 10.015937 44 H 7.088970 8.242600 8.555223 7.784537 6.554311 45 H 5.413306 6.510790 6.810487 6.097316 4.912060 46 H 6.457249 7.444836 7.323636 6.168262 4.937952 47 H 6.777337 7.933141 8.086315 7.122081 5.809976 48 H 7.837637 8.941636 8.944146 7.835784 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656146 5.649873 6.484448 7.252496 7.258328 33 H 3.142407 3.628103 4.034519 4.052582 3.612985 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308603 8.324101 9.605187 10.027074 9.207995 37 H 8.336883 9.153601 10.518985 11.155295 10.503680 38 H 10.057975 10.648584 12.032186 12.851720 12.376202 39 H 8.168826 8.220399 9.508614 10.633613 10.601855 40 H 5.918502 6.160945 7.501482 8.502955 8.335510 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955998 4.024027 45 H 3.460244 4.489878 5.708541 6.125555 5.417832 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509081 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949126 4.921893 0.000000 35 H 2.822891 7.125382 4.809191 3.502663 0.000000 36 H 7.853025 8.730511 8.587313 5.259503 5.208005 37 H 9.127669 8.313672 9.264247 5.654088 6.806394 38 H 11.028624 9.041953 10.877379 7.036137 8.933885 39 H 9.453457 7.321673 9.463995 5.025893 8.083227 40 H 7.139989 6.421387 7.561655 2.777045 5.630778 41 H 3.363077 5.298578 4.172507 3.177008 4.518752 42 H 3.383904 8.037428 4.816954 6.932151 6.048097 43 H 2.131886 8.047862 4.133096 6.555889 4.557092 44 H 2.787656 5.156053 2.701673 3.637421 2.575938 45 H 4.093571 4.586329 3.795191 2.552122 3.022848 46 H 4.244911 7.387750 6.231210 2.675521 3.059591 47 H 4.434741 8.578289 6.847061 3.910612 2.518632 48 H 3.076737 7.890717 5.746375 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317691 0.000000 38 H 4.710009 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741505 4.290160 4.949889 2.472453 0.000000 41 H 8.230990 8.829851 10.121408 7.384008 5.482474 42 H 11.088496 12.237686 13.923307 11.611166 9.522231 43 H 9.710564 11.139601 13.116423 11.558307 9.249034 44 H 6.064581 7.097612 9.047596 8.299412 6.114739 45 H 4.854286 5.511685 7.327075 6.669205 4.602800 46 H 5.806700 6.889486 8.470134 6.394113 4.056569 47 H 5.354183 6.961409 8.863228 7.540318 5.150483 48 H 6.693275 8.112030 9.929968 8.103323 5.716675 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498834 0.000000 45 H 4.572737 7.183112 6.061515 1.771511 0.000000 46 H 3.491730 6.394764 6.057132 4.763914 4.402878 47 H 4.895606 6.878810 5.992309 4.923307 4.823439 48 H 3.557416 5.140402 4.555963 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987079068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000042 0.000007 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000066 -0.000000558 -0.000000489 2 9 0.000000060 0.000000059 0.000000021 3 9 0.000000604 0.000000864 0.000000401 4 8 0.000000069 0.000000162 0.000000137 5 7 -0.000000193 0.000000108 0.000000327 6 7 -0.000000379 0.000000117 0.000000533 7 7 -0.000000450 0.000000291 0.000000725 8 7 0.000000011 -0.000000138 -0.000000365 9 7 -0.000000472 -0.000000309 -0.000000106 10 6 -0.000000340 0.000000319 0.000000766 11 6 -0.000000156 0.000000388 0.000000593 12 6 -0.000000197 -0.000000019 0.000000203 13 6 0.000000160 0.000000057 0.000000018 14 6 0.000000136 -0.000000045 -0.000000237 15 6 0.000000489 0.000000054 -0.000000376 16 6 0.000000152 -0.000000252 -0.000000278 17 6 -0.000000399 -0.000000559 -0.000000381 18 6 -0.000000148 -0.000000355 -0.000000479 19 6 -0.000000193 -0.000000503 0.000000075 20 6 -0.000000187 -0.000000439 -0.000000122 21 6 -0.000000408 -0.000000536 -0.000000251 22 6 -0.000000496 -0.000000533 -0.000000232 23 6 -0.000000337 -0.000000354 -0.000000128 24 6 -0.000000037 -0.000000234 -0.000000119 25 6 -0.000000141 -0.000000191 -0.000000278 26 6 0.000000177 0.000000297 0.000000149 27 6 0.000000390 0.000000504 0.000000161 28 6 0.000000510 0.000000669 0.000000180 29 6 0.000000496 0.000000605 0.000000286 30 6 0.000000381 0.000000401 0.000000080 31 6 0.000000302 0.000000220 -0.000000015 32 1 -0.000000447 0.000000315 0.000000876 33 1 -0.000000178 0.000000244 0.000000551 34 1 0.000000084 0.000000113 0.000000003 35 1 0.000000134 -0.000000127 -0.000000307 36 1 -0.000000273 -0.000000744 -0.000000585 37 1 -0.000000465 -0.000000739 -0.000000419 38 1 -0.000000554 -0.000000739 -0.000000272 39 1 -0.000000001 -0.000000045 -0.000000024 40 1 0.000000054 -0.000000033 -0.000000162 41 1 0.000000395 0.000000514 0.000000236 42 1 0.000000597 0.000000737 0.000000291 43 1 0.000000361 0.000000360 0.000000083 44 1 -0.000000191 -0.000000037 0.000000091 45 1 -0.000000265 -0.000000142 0.000000104 46 1 0.000000449 0.000000124 -0.000000342 47 1 0.000000438 -0.000000080 -0.000000569 48 1 0.000000526 0.000000188 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 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= -5.78D-11 DEPred=-7.70D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.10896591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94787 0.05213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 -0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 -0.00000 0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.704467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928274 6.666314 2 9 0 -2.012117 10.806883 2.820638 3 9 0 2.347910 9.408329 -0.072987 4 8 0 1.087453 8.426214 4.446915 5 7 0 1.127623 11.186069 5.097250 6 7 0 2.117660 10.906738 5.974728 7 7 0 2.737460 12.579351 4.591081 8 7 0 -0.487017 7.382624 6.488849 9 7 0 3.761078 4.252804 12.000361 10 6 0 3.055637 11.765411 5.631090 11 6 0 1.519827 12.182353 4.282817 12 6 0 -0.105023 10.428597 5.106129 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346585 8.331823 4.367063 15 6 0 -1.353552 7.107240 3.441435 16 6 0 -1.470727 7.876736 5.798021 17 6 0 -2.190365 7.235999 8.031301 18 6 0 -0.870750 7.018996 7.765153 19 6 0 2.981810 4.724027 11.286737 20 6 0 0.123776 6.437853 8.684457 21 6 0 -0.112284 6.381070 10.061842 22 6 0 0.818472 5.818509 10.917103 23 6 0 2.013412 5.306783 10.403157 24 6 0 2.264260 5.366902 9.030224 25 6 0 1.324761 5.928641 8.182385 26 6 0 0.058015 9.654067 2.719147 27 6 0 1.168242 9.311360 1.951938 28 6 0 1.265847 9.754687 0.644578 29 6 0 0.293956 10.539140 0.050133 30 6 0 -0.818774 10.888942 0.804418 31 6 0 -0.913278 10.444068 2.109441 32 1 0 4.001423 11.812035 6.152043 33 1 0 0.892618 12.581563 3.498828 34 1 0 0.947407 8.008155 5.317032 35 1 0 -2.208156 8.960426 4.132018 36 1 0 -2.740290 7.011961 8.932397 37 1 0 -1.024568 6.795654 10.475510 38 1 0 0.629787 5.780313 11.983595 39 1 0 3.192111 4.971479 8.633570 40 1 0 1.514494 5.971020 7.117145 41 1 0 1.950679 8.702564 2.383668 42 1 0 0.410657 10.865259 -0.976105 43 1 0 -1.614028 11.500588 0.395483 44 1 0 -0.926969 11.085921 4.822160 45 1 0 -0.255354 10.104996 6.135541 46 1 0 -0.463364 6.500802 3.615251 47 1 0 -2.237240 6.493070 3.627222 48 1 0 -1.365171 7.414058 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467690 3.896756 5.601858 2.835727 0.000000 6 N 5.938937 5.197433 6.234830 3.090071 1.352097 7 N 7.652182 5.369785 5.653377 4.471225 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360023 9 N 9.344394 12.670953 13.203872 9.034388 10.132038 10 C 7.221331 5.873631 6.212343 4.052932 2.082753 11 C 6.630956 4.062574 5.230102 3.784502 1.345253 12 C 4.112763 3.000596 5.820746 2.422004 1.446810 13 C 4.043147 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701169 3.808734 5.598839 2.951133 5.053197 16 C 1.736481 4.212324 7.169135 2.944774 4.265464 17 C 1.719293 6.319334 9.539101 5.000852 5.934707 18 C 2.540949 6.332380 8.803700 4.101893 5.336263 19 C 8.190422 11.559207 12.303977 8.004870 9.138148 20 C 3.986014 7.618059 9.511221 4.779018 6.035007 21 C 4.702219 8.696678 10.859632 6.095029 7.019441 22 C 6.074579 9.922139 11.662250 6.981104 7.923192 23 C 6.760695 10.195615 11.255406 6.787125 7.968894 24 C 6.291613 9.297298 9.960350 5.634801 7.114979 25 C 4.977282 7.979995 9.016996 4.499768 6.098973 26 C 5.267778 2.371651 3.619395 2.356385 3.024312 27 C 6.426005 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827370 3.614604 2.347897 4.942246 5.156250 30 C 6.911647 2.344343 3.604156 4.792339 4.722833 31 C 5.598165 1.358265 4.058460 3.679462 3.693622 32 H 7.999983 6.947751 6.874802 4.781471 3.124604 33 H 6.828916 3.470866 4.994513 4.266586 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216142 3.353443 4.124631 36 H 2.455447 7.230855 10.617406 6.063932 6.862382 37 H 4.426254 8.698406 11.378510 6.592671 7.268656 38 H 6.772885 10.779881 12.707306 8.000737 8.768796 39 H 7.115430 9.743002 9.808285 5.821757 7.442365 40 H 4.917065 7.367668 8.012970 3.652461 5.605924 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343931 2.553640 4.504882 5.758808 5.451805 44 H 4.190530 2.293795 6.123857 3.357491 2.075344 45 H 3.522637 3.816731 6.768172 2.733660 2.039459 46 H 4.200976 4.644608 5.473579 2.608430 5.165200 47 H 3.440667 4.394342 6.573726 3.932242 5.958819 48 H 4.593699 3.480172 4.883789 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403494 0.000000 9 N 9.126003 11.192704 7.630128 0.000000 10 C 1.317273 1.358438 5.700436 9.874439 0.000000 11 C 2.201627 1.317294 5.650787 11.289883 2.085760 12 C 2.433804 3.601489 3.366865 10.030832 3.471661 13 C 3.305593 4.410697 2.974057 10.015584 4.294545 14 C 4.606057 5.896702 2.478267 10.049570 5.724234 15 C 5.736120 6.928352 3.180165 10.371233 6.777470 16 C 4.699857 6.424961 1.299644 8.886714 5.969726 17 C 6.021868 8.041764 2.302618 7.750650 7.334652 18 C 5.220226 7.349249 1.381460 6.858764 6.519142 19 C 8.196958 10.324613 6.490042 1.156965 9.031771 20 C 5.593669 7.829755 2.467054 5.385130 6.804538 21 C 6.492982 8.744652 3.729586 4.826003 7.658878 22 C 7.211452 9.455689 4.874443 3.504826 8.265137 23 C 7.140122 9.337811 5.087541 2.591577 8.097700 24 C 6.328296 8.482295 4.253381 3.507620 7.288437 25 C 5.503079 7.689286 2.874834 4.829184 6.600979 26 C 4.050942 4.386439 4.434768 11.359017 4.682192 27 C 4.430515 4.484115 5.200333 11.544808 4.808407 28 C 5.519358 5.071416 6.546351 12.862765 5.666715 29 C 6.209819 5.545574 7.213222 13.940837 6.346472 30 C 5.946012 5.462883 6.687082 13.797192 6.251081 31 C 4.933669 4.903657 5.360349 12.570269 5.468111 32 H 2.097515 2.150112 6.314999 9.560469 1.080776 33 H 3.230457 2.143937 6.154070 12.242237 3.145044 34 H 3.194345 4.962573 1.954998 8.166168 4.319750 35 H 5.088850 6.145443 3.317593 10.940945 6.150014 36 H 6.893241 8.935804 3.344482 7.700204 8.190647 37 H 6.857963 9.068104 4.065337 5.629713 8.050775 38 H 8.037442 10.262478 5.831543 3.484042 9.058723 39 H 6.591751 8.627174 4.893816 3.489341 7.429066 40 H 5.101984 7.179602 2.528524 5.643155 6.177253 41 H 4.216868 4.530030 4.953495 10.749823 4.598664 42 H 7.157490 6.272614 8.286139 14.944516 7.173647 43 H 6.738406 6.140213 7.440220 14.700181 7.020504 44 H 3.260412 3.963808 4.084827 10.963387 4.120343 45 H 2.509950 4.179082 2.754959 9.207388 3.738197 46 H 5.625041 6.938752 3.005950 9.654506 6.645531 47 H 6.629962 7.919563 3.470374 10.540782 7.734831 48 H 6.094972 6.952543 4.187816 11.337952 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381725 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975879 2.527190 1.506703 2.481804 17 C 7.230703 4.806034 4.827242 3.916559 4.667301 18 C 6.670966 4.391142 4.280521 3.673820 4.351485 19 C 10.335324 8.959385 8.936852 8.923737 9.274904 20 C 7.370391 5.364962 5.292841 4.938519 5.488156 21 C 8.349598 6.398563 6.529788 6.144871 6.774795 22 C 9.219770 7.474836 7.595548 7.342155 7.890762 23 C 9.218224 7.666763 7.632419 7.541543 7.940004 24 C 8.339210 6.828820 6.607369 6.601062 6.881272 25 C 7.372489 5.635356 5.354611 5.240997 5.571271 26 C 3.312731 2.514789 1.525449 2.537096 3.000092 27 C 3.714729 3.580272 2.535294 3.621695 3.665541 28 C 4.381194 4.715812 3.805695 4.765106 4.657536 29 C 4.703034 5.072919 4.347160 5.118546 5.098348 30 C 4.386482 4.384755 3.844005 4.416999 4.641240 31 C 3.696646 3.103813 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582472 4.881409 5.917498 34 H 4.338340 2.647760 1.931231 2.503917 3.102245 35 H 4.929646 2.743645 2.164488 1.092105 2.154425 36 H 8.154762 5.767006 5.886581 4.952446 5.664166 37 H 8.593016 6.547831 6.816130 6.306872 7.048654 38 H 10.053868 8.333428 8.555045 8.272110 8.869209 39 H 8.586168 7.286568 6.950349 7.077764 7.223766 40 H 6.827453 5.151410 4.641190 4.617588 4.798701 41 H 3.987648 3.823205 2.730369 3.865650 3.818622 42 H 5.533648 6.119655 5.429922 6.168926 6.062162 43 H 5.039565 5.061269 4.689257 5.087833 5.352306 44 H 2.734934 1.090096 2.183880 2.822808 4.232998 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216480 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718321 3.028601 2.501399 3.717470 1.398620 22 C 5.973419 4.403435 3.772192 2.452458 2.418863 23 C 6.320693 5.198011 4.267216 1.434613 2.793559 24 C 5.540445 4.933057 3.762726 2.453573 2.418297 25 C 4.158728 3.753415 2.486609 3.719397 1.397762 26 C 3.869809 6.254698 5.767876 10.308127 6.777410 27 C 4.880026 7.248863 6.573119 10.557989 7.394238 28 C 6.129724 8.535389 7.921594 11.895698 8.771851 29 C 6.575767 8.987860 8.559761 12.934504 9.560391 30 C 5.868091 8.212982 7.964359 12.740864 9.099209 31 C 4.528528 6.855004 6.612111 11.494057 7.768917 32 H 6.749543 7.925273 7.022352 8.811615 7.094441 33 H 5.745179 7.656575 7.228635 11.258647 8.076326 34 H 2.469007 4.220082 3.205843 7.110673 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204016 6.596968 2.931544 37 H 4.821484 2.743565 2.723890 4.582663 2.157450 38 H 6.860647 5.068818 4.645557 2.670836 3.401870 39 H 6.182468 5.870420 4.631772 2.672968 3.401105 40 H 3.779337 4.020178 2.684690 4.592766 2.146741 41 H 4.903653 7.155055 6.305176 9.805949 6.940204 42 H 7.639349 10.053368 9.635629 13.953597 10.630648 43 H 6.506939 8.764964 8.657319 13.625818 9.867033 44 H 3.398065 5.168815 5.020383 9.876387 6.133998 45 H 2.560506 3.945797 3.543691 8.122123 4.482036 46 H 2.769921 4.798390 4.201926 8.595223 5.103484 47 H 2.685972 4.466548 4.389347 9.435898 5.581494 48 H 3.436685 5.699902 5.408052 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040938 9.082747 9.042481 7.942103 6.732786 27 C 8.717619 9.627904 9.390104 8.176927 7.091244 28 C 10.097792 11.009924 10.750469 9.516751 8.453439 29 C 10.848451 11.859617 11.726858 10.548753 9.404934 30 C 10.320849 11.430497 11.459387 10.376025 9.145147 31 C 8.966059 10.098003 10.185428 9.152682 7.891675 32 H 7.855221 8.292124 8.021375 7.269209 6.775037 33 H 9.084552 10.038686 10.091995 9.193970 8.147627 34 H 5.126751 6.014314 5.856829 4.743218 3.560480 35 H 6.797688 8.066566 8.396304 7.543761 6.170793 36 H 2.929178 4.245960 5.260080 5.268900 4.273259 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282482 9.078501 8.709045 7.443230 6.458447 42 H 11.925506 12.926113 12.765308 11.566953 10.444315 43 H 11.040977 12.202769 12.315644 11.279271 10.015932 44 H 7.088977 8.242604 8.555221 7.784531 6.554306 45 H 5.413310 6.510792 6.810484 6.097309 4.912054 46 H 6.457254 7.444842 7.323645 6.168273 4.937962 47 H 6.777338 7.933144 8.086323 7.122092 5.809986 48 H 7.837640 8.941641 8.944153 7.835792 6.553212 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649882 6.484461 7.252509 7.258339 33 H 3.142403 3.628094 4.034511 4.052578 3.612986 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041299 4.089313 36 H 7.308606 8.324102 9.605188 10.027076 9.207999 37 H 8.336887 9.153604 10.518988 11.155299 10.503684 38 H 10.057977 10.648585 12.032187 12.851721 12.376203 39 H 8.168818 8.220390 9.508605 10.633605 10.601848 40 H 5.918493 6.160936 7.501473 8.502947 8.335504 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708542 6.125555 5.417830 46 H 3.319326 3.650751 4.733163 5.439832 5.223300 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673697 3.195871 3.932199 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949117 4.921883 0.000000 35 H 2.822893 7.125380 4.809196 3.502664 0.000000 36 H 7.853029 8.730508 8.587326 5.259504 5.208005 37 H 9.127673 8.313666 9.264256 5.654091 6.806394 38 H 11.028625 9.041935 10.877378 7.036137 8.933885 39 H 9.453449 7.321623 9.463965 5.025885 8.083226 40 H 7.139982 6.421347 7.561630 2.777034 5.630778 41 H 3.363077 5.298586 4.172495 3.177008 4.518753 42 H 3.383903 8.037442 4.816951 6.932151 6.048099 43 H 2.131886 8.047873 4.133101 6.555889 4.557094 44 H 2.787652 5.156053 2.701676 3.637421 2.575939 45 H 4.093569 4.586329 3.795192 2.552123 3.022842 46 H 4.244907 7.387749 6.231204 2.675527 3.059591 47 H 4.434740 8.578288 6.847061 3.910616 2.518633 48 H 3.076734 7.890721 5.746372 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317690 0.000000 38 H 4.710009 2.458074 0.000000 39 H 6.280624 4.949822 4.294459 0.000000 40 H 4.741507 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829853 10.121408 7.383998 5.482463 42 H 11.088498 12.237690 13.923309 11.611158 9.522223 43 H 9.710568 11.139605 13.116424 11.558300 9.249028 44 H 6.064596 7.097625 9.047603 8.299401 6.114730 45 H 4.854294 5.511694 7.327079 6.669195 4.602789 46 H 5.806697 6.889488 8.470140 6.394126 4.056582 47 H 5.354175 6.961407 8.863230 7.540332 5.150496 48 H 6.693271 8.112031 9.929972 8.103333 5.716685 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491726 6.394759 6.057128 4.763914 4.402879 47 H 4.895605 6.878809 5.992309 4.923308 4.823437 48 H 3.557418 5.140400 4.555959 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988644798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 -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 3.66D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000021 -0.000000458 -0.000000571 2 9 0.000000150 0.000000015 -0.000000069 3 9 0.000000598 0.000000874 0.000000393 4 8 0.000000031 0.000000267 0.000000061 5 7 -0.000000094 -0.000000111 0.000000511 6 7 -0.000000446 0.000000240 0.000000412 7 7 -0.000000315 0.000000513 0.000000850 8 7 0.000000080 -0.000000345 0.000000069 9 7 -0.000000295 -0.000000466 0.000000085 10 6 -0.000000444 0.000000113 0.000000697 11 6 -0.000000186 0.000000341 0.000000553 12 6 -0.000000194 0.000000077 0.000000244 13 6 0.000000287 0.000000122 -0.000000074 14 6 0.000000117 -0.000000183 -0.000000260 15 6 0.000000512 0.000000043 -0.000000417 16 6 -0.000000218 -0.000000116 -0.000000426 17 6 0.000000023 -0.000000643 -0.000000512 18 6 -0.000000139 -0.000000389 -0.000000277 19 6 -0.000000558 -0.000000208 -0.000000291 20 6 -0.000000184 -0.000000378 -0.000000352 21 6 -0.000000320 -0.000000535 -0.000000428 22 6 -0.000000255 -0.000000646 -0.000000244 23 6 -0.000000342 -0.000000366 -0.000000222 24 6 -0.000000182 -0.000000196 -0.000000014 25 6 -0.000000160 -0.000000237 -0.000000002 26 6 0.000000251 0.000000317 0.000000022 27 6 0.000000294 0.000000537 0.000000244 28 6 0.000000655 0.000000561 0.000000243 29 6 0.000000463 0.000000646 0.000000237 30 6 0.000000305 0.000000421 0.000000130 31 6 0.000000217 0.000000200 0.000000165 32 1 -0.000000470 0.000000331 0.000000849 33 1 -0.000000224 0.000000258 0.000000489 34 1 0.000000043 0.000000057 0.000000071 35 1 0.000000152 -0.000000129 -0.000000309 36 1 -0.000000301 -0.000000753 -0.000000557 37 1 -0.000000512 -0.000000667 -0.000000377 38 1 -0.000000550 -0.000000686 -0.000000298 39 1 -0.000000111 -0.000000058 -0.000000000 40 1 0.000000030 -0.000000079 -0.000000138 41 1 0.000000383 0.000000533 0.000000213 42 1 0.000000609 0.000000752 0.000000232 43 1 0.000000351 0.000000366 0.000000061 44 1 -0.000000198 -0.000000076 0.000000119 45 1 -0.000000238 -0.000000114 0.000000111 46 1 0.000000432 0.000000130 -0.000000342 47 1 0.000000447 -0.000000067 -0.000000564 48 1 0.000000526 0.000000188 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000367 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 0.000000062 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.55D-11 DEPred=-2.70D-12 R= 9.42D+00 Trust test= 9.42D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.08778553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.017282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928275 6.666309 2 9 0 -2.012125 10.806862 2.820638 3 9 0 2.347925 9.408368 -0.072983 4 8 0 1.087463 8.426223 4.446917 5 7 0 1.127604 11.186078 5.097254 6 7 0 2.117636 10.906761 5.974740 7 7 0 2.737420 12.579393 4.591109 8 7 0 -0.487007 7.382610 6.488840 9 7 0 3.761057 4.252769 12.000364 10 6 0 3.055602 11.765452 5.631115 11 6 0 1.519797 12.182375 4.282830 12 6 0 -0.105035 10.428594 5.106129 13 6 0 -0.056467 9.192652 4.168621 14 6 0 -1.346572 8.331806 4.367053 15 6 0 -1.353518 7.107224 3.441426 16 6 0 -1.470716 7.876723 5.798012 17 6 0 -2.190352 7.236003 8.031298 18 6 0 -0.870740 7.018993 7.765148 19 6 0 2.981796 4.724000 11.286737 20 6 0 0.123783 6.437848 8.684453 21 6 0 -0.112227 6.381184 10.061851 22 6 0 0.818524 5.818615 10.917115 23 6 0 2.013404 5.306764 10.403156 24 6 0 2.264201 5.366766 9.030208 25 6 0 1.324709 5.928513 8.182367 26 6 0 0.058020 9.654071 2.719146 27 6 0 1.168252 9.311378 1.951939 28 6 0 1.265856 9.754710 0.644580 29 6 0 0.293956 10.539155 0.050135 30 6 0 -0.818779 10.888941 0.804419 31 6 0 -0.913281 10.444062 2.109441 32 1 0 4.001382 11.812089 6.152078 33 1 0 0.892588 12.581575 3.498836 34 1 0 0.947416 8.008157 5.317030 35 1 0 -2.208148 8.960399 4.132001 36 1 0 -2.740274 7.011967 8.932397 37 1 0 -1.024463 6.795869 10.475523 38 1 0 0.629881 5.780510 11.983617 39 1 0 3.192006 4.971245 8.633545 40 1 0 1.514399 5.970804 7.117116 41 1 0 1.950694 8.702589 2.383668 42 1 0 0.410657 10.865278 -0.976101 43 1 0 -1.614038 11.500579 0.395484 44 1 0 -0.926987 11.085909 4.822158 45 1 0 -0.255364 10.104989 6.135539 46 1 0 -0.463328 6.500790 3.615252 47 1 0 -2.237205 6.493048 3.627201 48 1 0 -1.365126 7.414043 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898975 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654694 4.233164 4.794045 0.000000 5 N 5.467667 3.896753 5.601856 2.835727 0.000000 6 N 5.938914 5.197429 6.234836 3.090076 1.352096 7 N 7.652157 5.369787 5.653394 4.471238 2.188382 8 N 2.551974 5.244731 7.429540 2.781643 4.360029 9 N 9.344387 12.670956 13.203895 9.034400 10.132066 10 C 7.221306 5.873630 6.212358 4.052942 2.082752 11 C 6.630933 4.062575 5.230107 3.784509 1.345254 12 C 4.112740 3.000591 5.820745 2.422003 1.446810 13 C 4.043138 2.871817 4.880455 1.404792 2.497625 14 C 2.845479 2.993370 5.875560 2.437174 3.847285 15 C 3.701185 3.808736 5.598841 2.951129 5.053195 16 C 1.736481 4.212315 7.169138 2.944773 4.265461 17 C 1.719293 6.319318 9.539104 5.000849 5.934689 18 C 2.540947 6.332369 8.803704 4.101891 5.336256 19 C 8.190416 11.559209 12.303997 8.004880 9.138172 20 C 3.986011 7.618052 9.511230 4.779020 6.035010 21 C 4.702219 8.696633 10.859606 6.094992 7.019360 22 C 6.074578 9.922103 11.662232 6.981075 7.923129 23 C 6.760689 10.195614 11.255423 6.787133 7.968913 24 C 6.291604 9.297332 9.960404 5.634851 7.115081 25 C 4.977273 7.980031 9.017049 4.499825 6.099079 26 C 5.267770 2.371651 3.619395 2.356386 3.024310 27 C 6.426002 3.620208 2.345494 2.648574 3.661851 28 C 7.587514 4.072764 1.343772 4.031683 4.679127 29 C 7.827362 3.614604 2.347897 4.942248 5.156247 30 C 6.911635 2.344344 3.604157 4.792340 4.722830 31 C 5.598151 1.358265 4.058460 3.679463 3.693619 32 H 7.999957 6.947750 6.874823 4.781483 3.124603 33 H 6.828892 3.470866 4.994511 4.266589 2.134850 34 H 4.147479 4.777406 5.742322 0.975443 3.190603 35 H 2.841473 2.273219 6.216137 3.353441 4.124634 36 H 2.455450 7.230839 10.617409 6.063928 6.862362 37 H 4.426255 8.698323 11.378451 6.592601 7.268501 38 H 6.772887 10.779824 12.707267 8.000689 8.768688 39 H 7.115419 9.743064 9.808372 5.821841 7.442530 40 H 4.917050 7.367738 8.013061 3.652578 5.606116 41 H 6.571880 4.508087 2.586706 2.253562 3.769449 42 H 8.859224 4.504277 2.586739 5.984662 6.123934 43 H 7.343917 2.553642 4.504882 5.758810 5.451803 44 H 4.190504 2.293791 6.123855 3.357491 2.075345 45 H 3.522614 3.816728 6.768172 2.733658 2.039458 46 H 4.200988 4.644614 5.473594 2.608432 5.165203 47 H 3.440695 4.394337 6.573725 3.932241 5.958819 48 H 4.593714 3.480177 4.883781 3.354570 5.267653 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403504 0.000000 9 N 9.126038 11.192745 7.630127 0.000000 10 C 1.317273 1.358438 5.700445 9.874482 0.000000 11 C 2.201627 1.317294 5.650795 11.289916 2.085759 12 C 2.433802 3.601490 3.366870 10.030850 3.471660 13 C 3.305595 4.410704 2.974060 10.015594 4.294550 14 C 4.606059 5.896709 2.478267 10.049569 5.724238 15 C 5.736120 6.928360 3.180159 10.371220 6.777475 16 C 4.699855 6.424961 1.299645 8.886713 5.969725 17 C 6.021848 8.041744 2.302619 7.750641 7.334631 18 C 5.220219 7.349244 1.381459 6.858760 6.519135 19 C 8.196989 10.324648 6.490039 1.156965 9.031808 20 C 5.593673 7.829760 2.467054 5.385127 6.804543 21 C 6.492889 8.744558 3.729574 4.826003 7.658779 22 C 7.211379 9.455614 4.874434 3.504825 8.265058 23 C 7.140147 9.337838 5.087539 2.591577 8.097728 24 C 6.328421 8.482424 4.253389 3.507619 7.288575 25 C 5.503208 7.689414 2.874846 4.829183 6.601116 26 C 4.050944 4.386450 4.434770 11.359029 4.682200 27 C 4.430520 4.484130 5.200337 11.544826 4.808420 28 C 5.519363 5.071432 6.546355 12.862784 5.666728 29 C 6.209822 5.545586 7.213224 13.940853 6.346481 30 C 5.946013 5.462893 6.687082 13.797204 6.251087 31 C 4.933668 4.903665 5.360349 12.570278 5.468116 32 H 2.097514 2.150111 6.315008 9.560519 1.080776 33 H 3.230456 2.143938 6.154076 12.242267 3.145044 34 H 3.194355 4.962587 1.954998 8.166178 4.319764 35 H 5.088853 6.145449 3.317595 10.940947 6.150019 36 H 6.893217 8.935779 3.344482 7.700188 8.190620 37 H 6.857788 9.067924 4.065312 5.629715 8.050588 38 H 8.037317 10.262344 5.831529 3.484040 9.058583 39 H 6.591955 8.627390 4.893830 3.489340 7.429296 40 H 5.102215 7.179829 2.528548 5.643157 6.177495 41 H 4.216877 4.530049 4.953501 10.749844 4.598681 42 H 7.157492 6.272626 8.286141 14.944534 7.173657 43 H 6.738406 6.140220 7.440220 14.700192 7.020508 44 H 3.260409 3.963805 4.084831 10.963403 4.120340 45 H 2.509944 4.179078 2.754965 9.207403 3.738191 46 H 5.625046 6.938768 3.005940 9.654487 6.645543 47 H 6.629965 7.919571 3.470374 10.540771 7.734837 48 H 6.094966 6.952547 4.187809 11.337936 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381730 1.552041 0.000000 14 C 4.801046 2.546402 1.563586 0.000000 15 C 5.892458 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975875 2.527189 1.506703 2.481806 17 C 7.230685 4.806017 4.827236 3.916560 4.667312 18 C 6.670960 4.391135 4.280518 3.673818 4.351486 19 C 10.335352 8.959400 8.936860 8.923736 9.274891 20 C 7.370395 5.364962 5.292842 4.938518 5.488152 21 C 8.349515 6.398497 6.529749 6.144856 6.774803 22 C 9.219705 7.474786 7.595519 7.342144 7.890766 23 C 9.218246 7.666774 7.632425 7.541541 7.939993 24 C 8.339320 6.828893 6.607415 6.601072 6.881247 25 C 7.372600 5.635436 5.354662 5.241009 5.571245 26 C 3.312737 2.514788 1.525448 2.537096 3.000093 27 C 3.714736 3.580271 2.535294 3.621696 3.665542 28 C 4.381199 4.715811 3.805695 4.765107 4.657538 29 C 4.703038 5.072917 4.347159 5.118545 5.098350 30 C 4.386485 4.384752 3.844004 4.416997 4.641243 31 C 3.696650 3.103810 2.557417 3.121887 3.619736 32 H 3.128811 4.457659 5.221273 6.625654 7.626162 33 H 1.080463 2.866002 3.582473 4.881411 5.917500 34 H 4.338350 2.647763 1.931231 2.503914 3.102236 35 H 4.929651 2.743649 2.164489 1.092104 2.154424 36 H 8.154741 5.766989 5.886575 4.952449 5.664179 37 H 8.592854 6.547705 6.816055 6.306843 7.048669 38 H 10.053752 8.333345 8.554996 8.272093 8.869220 39 H 8.586349 7.286686 6.950425 7.077783 7.223731 40 H 6.827651 5.151556 4.641288 4.617611 4.798656 41 H 3.987656 3.823206 2.730370 3.865651 3.818620 42 H 5.533651 6.119653 5.429922 6.168925 6.062164 43 H 5.039567 5.061267 4.689256 5.087831 5.352309 44 H 2.734934 1.090096 2.183881 2.822810 4.233000 45 H 3.301402 1.089498 2.177312 2.731750 4.177414 46 H 6.054656 4.216483 2.778107 2.167474 1.091061 47 H 6.849332 4.714010 3.512351 2.172933 1.092074 48 H 5.884429 4.246130 2.832742 2.175909 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607508 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718311 3.028608 2.501397 3.717470 1.398619 22 C 5.973412 4.403438 3.772190 2.452457 2.418862 23 C 6.320691 5.198003 4.267212 1.434613 2.793556 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486607 3.719396 1.397761 26 C 3.869808 6.254693 5.767873 10.308137 6.777411 27 C 4.880027 7.248863 6.573121 10.558004 7.394244 28 C 6.129725 8.535389 7.921596 11.895714 8.771857 29 C 6.575766 8.987856 8.559759 12.934517 9.560393 30 C 5.868087 8.212974 7.964354 12.740873 9.099208 31 C 4.528523 6.854994 6.612105 11.494064 7.768915 32 H 6.749543 7.925251 7.022345 8.811657 7.094446 33 H 5.745176 7.656557 7.228628 11.258671 8.076328 34 H 2.469005 4.220079 3.205841 7.110681 3.805756 35 H 2.119847 4.263611 4.330990 9.801676 5.703156 36 H 3.490552 1.079160 2.204014 6.596953 2.931537 37 H 4.821463 2.743584 2.723885 4.582665 2.157447 38 H 6.860637 5.068827 4.645556 2.670835 3.401869 39 H 6.182478 5.870402 4.631770 2.672966 3.401104 40 H 3.779349 4.020155 2.684686 4.592767 2.146739 41 H 4.903657 7.155059 6.305182 9.805967 6.940213 42 H 7.639348 10.053364 9.635628 13.953611 10.630651 43 H 6.506934 8.764953 8.657312 13.625826 9.867030 44 H 3.398060 5.168796 5.020374 9.876399 6.133997 45 H 2.560504 3.945778 3.543682 8.122136 4.482035 46 H 2.769921 4.798397 4.201923 8.595205 5.103475 47 H 2.685978 4.466570 4.389356 9.435889 5.581497 48 H 3.436685 5.699912 5.408051 10.257113 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406818 1.384572 0.000000 26 C 8.040901 9.082719 9.042489 7.942148 6.732835 27 C 8.717588 9.627881 9.390117 8.176978 7.091297 28 C 10.097762 11.009901 10.750482 9.516801 8.453490 29 C 10.848417 11.859591 11.726868 10.548799 9.404980 30 C 10.320811 11.430467 11.459393 10.376068 9.145190 31 C 8.966019 10.097972 10.185432 9.152723 7.891718 32 H 7.855115 8.292038 8.021407 7.269362 6.775184 33 H 9.084474 10.038624 10.092013 9.194067 8.147725 34 H 5.126715 6.014288 5.856836 4.743264 3.560537 35 H 6.797673 8.066556 8.396305 7.543775 6.170808 36 H 2.929196 4.245967 5.260066 5.268873 4.273231 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282455 9.078482 8.709061 7.443285 6.458504 42 H 11.925473 12.926088 12.765319 11.567000 10.444361 43 H 11.040938 12.202738 12.315648 11.279312 10.015973 44 H 7.088911 8.242554 8.555230 7.784598 6.554378 45 H 5.413237 6.510738 6.810493 6.097383 4.912137 46 H 6.457261 7.444844 7.323629 6.168239 4.937926 47 H 6.777372 7.933170 8.086316 7.122054 5.809945 48 H 7.837643 8.941640 8.944140 7.835769 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656162 5.649898 6.484477 7.252521 7.258347 33 H 3.142404 3.628094 4.034510 4.052576 3.612986 34 H 3.201415 3.615383 4.998364 5.879893 5.637554 35 H 2.759140 4.034344 4.986154 5.041291 4.089305 36 H 7.308601 8.324102 9.605188 10.027072 9.207991 37 H 8.336814 9.153539 10.518924 11.155229 10.503609 38 H 10.057928 10.648542 12.032144 12.851674 12.376152 39 H 8.168895 8.220474 9.508689 10.633684 10.601921 40 H 5.918584 6.161032 7.501563 8.503031 8.335583 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728197 3.972045 4.902327 4.955990 4.024019 45 H 3.460243 4.489879 5.708541 6.125553 5.417828 46 H 3.319336 3.650763 4.733178 5.439846 5.223312 47 H 4.010571 4.727222 5.639672 5.964323 5.413307 48 H 2.673691 3.195861 3.932193 4.244261 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949132 4.921888 0.000000 35 H 2.822886 7.125385 4.809197 3.502663 0.000000 36 H 7.853019 8.730480 8.587305 5.259499 5.208008 37 H 9.127596 8.313468 9.264105 5.654025 6.806363 38 H 11.028573 9.041781 10.877270 7.036094 8.933867 39 H 9.453520 7.321879 9.464126 5.025961 8.083249 40 H 7.140062 6.421604 7.561805 2.777155 5.630804 41 H 3.363076 5.298606 4.172496 3.177014 4.518750 42 H 3.383904 8.037456 4.816948 6.932154 6.048091 43 H 2.131886 8.047879 4.133101 6.555889 4.557087 44 H 2.787649 5.156049 2.701675 3.637423 2.575944 45 H 4.093567 4.586321 3.795191 2.552125 3.022850 46 H 4.244917 7.387761 6.231212 2.675520 3.059591 47 H 4.434736 8.578296 6.847060 3.910613 2.518627 48 H 3.076735 7.890721 5.746370 3.774051 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317746 0.000000 38 H 4.710029 2.458080 0.000000 39 H 6.280590 4.949823 4.294459 0.000000 40 H 4.741467 4.290158 4.949890 2.472456 0.000000 41 H 8.230993 8.829794 10.121369 7.384087 5.482567 42 H 11.088495 12.237621 13.923262 11.611237 9.522305 43 H 9.710558 11.139529 13.116372 11.558370 9.249102 44 H 6.064576 7.097499 9.047519 8.299512 6.114859 45 H 4.854275 5.511556 7.326991 6.669312 4.602939 46 H 5.806704 6.889504 8.470150 6.394079 4.056519 47 H 5.354200 6.961463 8.863272 7.540272 5.150416 48 H 6.693284 8.112037 9.929976 8.103302 5.716648 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954643 4.498826 0.000000 45 H 4.572741 7.183109 6.061511 1.771511 0.000000 46 H 3.491736 6.394774 6.057139 4.763919 4.402880 47 H 4.895604 6.878805 5.992304 4.923308 4.823440 48 H 3.557405 5.140399 4.555964 4.423720 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983667867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000057 0.000020 -0.000030 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 4.22D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2041 976. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000431 -0.000000565 -0.000000465 2 9 0.000000038 0.000000086 -0.000000236 3 9 0.000000812 0.000000773 0.000000212 4 8 0.000000569 0.000000113 0.000000024 5 7 -0.000000757 0.000000642 0.000000360 6 7 0.000000198 0.000000035 0.000000598 7 7 -0.000000165 0.000000097 0.000000698 8 7 -0.000000347 -0.000000083 -0.000000719 9 7 -0.000000525 -0.000000253 -0.000000198 10 6 -0.000000273 0.000000519 0.000000940 11 6 -0.000000732 -0.000000202 0.000000569 12 6 0.000000096 -0.000000086 -0.000000158 13 6 -0.000000550 0.000000138 0.000000402 14 6 0.000000444 0.000000280 -0.000000183 15 6 -0.000000046 0.000000001 -0.000000318 16 6 0.000000287 -0.000000400 -0.000000135 17 6 -0.000000246 -0.000000280 -0.000000652 18 6 -0.000000053 -0.000000636 -0.000000033 19 6 -0.000000211 -0.000000544 0.000000156 20 6 -0.000000264 -0.000000294 -0.000000435 21 6 -0.000000410 -0.000000730 -0.000000183 22 6 -0.000000748 -0.000000383 -0.000000292 23 6 -0.000000075 -0.000000485 -0.000000031 24 6 -0.000000313 -0.000000113 -0.000000332 25 6 0.000000268 -0.000000181 -0.000000275 26 6 0.000000426 0.000000168 0.000000052 27 6 0.000000561 0.000000316 0.000000223 28 6 0.000000166 0.000000809 0.000000566 29 6 0.000000577 0.000000557 -0.000000017 30 6 0.000000417 0.000000377 0.000000247 31 6 0.000000137 0.000000467 -0.000000085 32 1 -0.000000384 0.000000333 0.000000875 33 1 -0.000000065 0.000000441 0.000000592 34 1 0.000000165 0.000000130 -0.000000116 35 1 0.000000049 -0.000000106 -0.000000177 36 1 -0.000000331 -0.000000640 -0.000000647 37 1 -0.000000401 -0.000000816 -0.000000258 38 1 -0.000000613 -0.000000711 -0.000000178 39 1 0.000000109 -0.000000061 -0.000000080 40 1 0.000000149 -0.000000101 -0.000000033 41 1 0.000000382 0.000000562 0.000000308 42 1 0.000000590 0.000000738 0.000000351 43 1 0.000000288 0.000000383 0.000000139 44 1 -0.000000195 -0.000000151 0.000000190 45 1 -0.000000378 -0.000000179 0.000000111 46 1 0.000000631 0.000000097 -0.000000308 47 1 0.000000601 -0.000000079 -0.000000617 48 1 0.000000554 0.000000015 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000940 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000131 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= 5.46D-11 DEPred=-5.02D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.51692838D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39900 0.60100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 0.00000 0.00000 2.48933 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.723866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928284 6.666316 2 9 0 -2.012121 10.806871 2.820636 3 9 0 2.347919 9.408345 -0.072984 4 8 0 1.087459 8.426220 4.446917 5 7 0 1.127613 11.186076 5.097250 6 7 0 2.117649 10.906753 5.974729 7 7 0 2.737436 12.579377 4.591089 8 7 0 -0.487012 7.382617 6.488846 9 7 0 3.761065 4.252776 12.000359 10 6 0 3.055620 11.765436 5.631096 11 6 0 1.519808 12.182368 4.282821 12 6 0 -0.105029 10.428597 5.106129 13 6 0 -0.056470 9.192654 4.168623 14 6 0 -1.346578 8.331815 4.367060 15 6 0 -1.353534 7.107231 3.441434 16 6 0 -1.470721 7.876733 5.798018 17 6 0 -2.190357 7.236010 8.031303 18 6 0 -0.870745 7.018998 7.765153 19 6 0 2.981801 4.724005 11.286735 20 6 0 0.123779 6.437851 8.684456 21 6 0 -0.112259 6.381117 10.061846 22 6 0 0.818494 5.818549 10.917108 23 6 0 2.013406 5.306769 10.403156 24 6 0 2.264233 5.366839 9.030216 25 6 0 1.324738 5.928585 8.182377 26 6 0 0.058018 9.654068 2.719147 27 6 0 1.168248 9.311368 1.951940 28 6 0 1.265853 9.754696 0.644579 29 6 0 0.293957 10.539144 0.050133 30 6 0 -0.818776 10.888938 0.804417 31 6 0 -0.913279 10.444064 2.109440 32 1 0 4.001404 11.812067 6.152051 33 1 0 0.892597 12.581573 3.498831 34 1 0 0.947412 8.008157 5.317032 35 1 0 -2.208151 8.960412 4.132010 36 1 0 -2.740280 7.011977 8.932402 37 1 0 -1.024522 6.795745 10.475518 38 1 0 0.629827 5.780391 11.983604 39 1 0 3.192063 4.971373 8.633558 40 1 0 1.514453 5.970927 7.117133 41 1 0 1.950688 8.702576 2.383670 42 1 0 0.410658 10.865264 -0.976104 43 1 0 -1.614032 11.500580 0.395481 44 1 0 -0.926979 11.085915 4.822159 45 1 0 -0.255358 10.104995 6.135540 46 1 0 -0.463344 6.500796 3.615256 47 1 0 -2.237220 6.493058 3.627216 48 1 0 -1.365148 7.414048 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898984 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467674 3.896754 5.601856 2.835728 0.000000 6 N 5.938923 5.197431 6.234828 3.090072 1.352097 7 N 7.652165 5.369783 5.653383 4.471233 2.188382 8 N 2.551974 5.244734 7.429537 2.781643 4.360029 9 N 9.344391 12.670958 13.203882 9.034395 10.132061 10 C 7.221316 5.873630 6.212346 4.052937 2.082753 11 C 6.630940 4.062573 5.230106 3.784508 1.345254 12 C 4.112747 3.000595 5.820745 2.422003 1.446810 13 C 4.043141 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701180 3.808735 5.598841 2.951131 5.053196 16 C 1.736481 4.212319 7.169137 2.944774 4.265463 17 C 1.719293 6.319325 9.539102 5.000850 5.934696 18 C 2.540948 6.332375 8.803702 4.101893 5.336262 19 C 8.190420 11.559211 12.303986 8.004876 9.138168 20 C 3.986013 7.618058 9.511225 4.779019 6.035013 21 C 4.702219 8.696661 10.859621 6.095014 7.019412 22 C 6.074578 9.922127 11.662242 6.981093 7.923172 23 C 6.760692 10.195617 11.255413 6.787130 7.968910 24 C 6.291610 9.297314 9.960373 5.634824 7.115030 25 C 4.977279 7.980011 9.017018 4.499794 6.099024 26 C 5.267773 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661851 28 C 7.587516 4.072764 1.343772 4.031680 4.679127 29 C 7.827366 3.614604 2.347897 4.942247 5.156247 30 C 6.911640 2.344343 3.604156 4.792339 4.722830 31 C 5.598156 1.358265 4.058460 3.679462 3.693620 32 H 7.999968 6.947750 6.874806 4.781477 3.124603 33 H 6.828898 3.470864 4.994517 4.266590 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190603 35 H 2.841473 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230846 10.617407 6.063930 6.862368 37 H 4.426255 8.698374 11.378485 6.592642 7.268594 38 H 6.772886 10.779860 12.707290 8.000718 8.768757 39 H 7.115425 9.743030 9.808321 5.821794 7.442444 40 H 4.917059 7.367698 8.013008 3.652512 5.606011 41 H 6.571879 4.508087 2.586707 2.253559 3.769448 42 H 8.859228 4.504276 2.586739 5.984660 6.123934 43 H 7.343923 2.553641 4.504882 5.758809 5.451803 44 H 4.190510 2.293794 6.123857 3.357491 2.075344 45 H 3.522621 3.816731 6.768172 2.733659 2.039459 46 H 4.200985 4.644611 5.473587 2.608430 5.165201 47 H 3.440685 4.394341 6.573727 3.932241 5.958819 48 H 4.593709 3.480176 4.883787 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412268 6.403504 0.000000 9 N 9.126031 11.192738 7.630128 0.000000 10 C 1.317273 1.358438 5.700445 9.874474 0.000000 11 C 2.201627 1.317294 5.650794 11.289910 2.085760 12 C 2.433803 3.601489 3.366870 10.030846 3.471661 13 C 3.305594 4.410700 2.974060 10.015591 4.294547 14 C 4.606059 5.896705 2.478267 10.049569 5.724236 15 C 5.736119 6.928356 3.180159 10.371221 6.777472 16 C 4.699857 6.424961 1.299645 8.886714 5.969727 17 C 6.021858 8.041753 2.302619 7.750646 7.334642 18 C 5.220226 7.349249 1.381459 6.858762 6.519142 19 C 8.196983 10.324643 6.490041 1.156965 9.031802 20 C 5.593677 7.829763 2.467054 5.385129 6.804547 21 C 6.492950 8.744620 3.729581 4.826003 7.658845 22 C 7.211431 9.455667 4.874439 3.504826 8.265115 23 C 7.140144 9.337835 5.087540 2.591577 8.097725 24 C 6.328359 8.482362 4.253384 3.507619 7.288508 25 C 5.503143 7.689350 2.874839 4.829183 6.601047 26 C 4.050940 4.386443 4.434769 11.359024 4.682193 27 C 4.430514 4.484121 5.200335 11.544817 4.808410 28 C 5.519356 5.071422 6.546353 12.862774 5.666717 29 C 6.209817 5.545577 7.213223 13.940845 6.346473 30 C 5.946010 5.462885 6.687083 13.797199 6.251081 31 C 4.933667 4.903658 5.360350 12.570275 5.468111 32 H 2.097515 2.150112 6.315009 9.560511 1.080776 33 H 3.230456 2.143937 6.154076 12.242261 3.145044 34 H 3.194351 4.962583 1.954999 8.166174 4.319759 35 H 5.088852 6.145445 3.317595 10.940946 6.150016 36 H 6.893228 8.935789 3.344482 7.700197 8.190632 37 H 6.857895 9.068033 4.065328 5.629714 8.050703 38 H 8.037399 10.262432 5.831537 3.484041 9.058675 39 H 6.591849 8.627280 4.893821 3.489341 7.429178 40 H 5.102089 7.179707 2.528533 5.643156 6.177365 41 H 4.216868 4.530039 4.953498 10.749833 4.598669 42 H 7.157488 6.272617 8.286140 14.944525 7.173648 43 H 6.738404 6.140213 7.440221 14.700188 7.020503 44 H 3.260411 3.963806 4.084830 10.963399 4.120342 45 H 2.509948 4.179080 2.754965 9.207401 3.738195 46 H 5.625042 6.938760 3.005942 9.654490 6.645536 47 H 6.629963 7.919567 3.470370 10.540769 7.734834 48 H 6.094969 6.952545 4.187810 11.337939 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975876 2.527189 1.506703 2.481804 17 C 7.230691 4.806023 4.827238 3.916559 4.667307 18 C 6.670965 4.391139 4.280520 3.673819 4.351484 19 C 10.335347 8.959396 8.936858 8.923736 9.274893 20 C 7.370398 5.364964 5.292842 4.938518 5.488151 21 C 8.349568 6.398538 6.529773 6.144865 6.774796 22 C 9.219750 7.474819 7.595537 7.342150 7.890760 23 C 9.218243 7.666772 7.632423 7.541542 7.939995 24 C 8.339266 6.828855 6.607390 6.601065 6.881256 25 C 7.372543 5.635393 5.354634 5.241001 5.571255 26 C 3.312734 2.514789 1.525448 2.537097 3.000093 27 C 3.714733 3.580271 2.535294 3.621695 3.665542 28 C 4.381197 4.715812 3.805695 4.765107 4.657537 29 C 4.703035 5.072918 4.347159 5.118545 5.098350 30 C 4.386482 4.384754 3.844005 4.416998 4.641243 31 C 3.696647 3.103812 2.557417 3.121888 3.619736 32 H 3.128811 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582474 4.881410 5.917500 34 H 4.338348 2.647762 1.931231 2.503915 3.102239 35 H 4.929647 2.743647 2.164489 1.092104 2.154425 36 H 8.154747 5.766994 5.886576 4.952447 5.664174 37 H 8.592951 6.547780 6.816100 6.306861 7.048659 38 H 10.053827 8.333397 8.555026 8.272103 8.869210 39 H 8.586256 7.286622 6.950383 7.077771 7.223745 40 H 6.827544 5.151474 4.641232 4.617596 4.798677 41 H 3.987653 3.823205 2.730369 3.865651 3.818622 42 H 5.533649 6.119654 5.429922 6.168925 6.062164 43 H 5.039564 5.061269 4.689256 5.087832 5.352308 44 H 2.734933 1.090096 2.183880 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177414 46 H 6.054650 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028603 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158730 3.753409 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767875 10.308133 6.777411 27 C 4.880027 7.248862 6.573120 10.557996 7.394241 28 C 6.129724 8.535388 7.921595 11.895706 8.771854 29 C 6.575767 8.987858 8.559760 12.934511 9.560392 30 C 5.868089 8.212977 7.964357 12.740870 9.099209 31 C 4.528525 6.854998 6.612108 11.494062 7.768917 32 H 6.749544 7.925263 7.022353 8.811651 7.094452 33 H 5.745177 7.656562 7.228632 11.258668 8.076330 34 H 2.469006 4.220080 3.205843 7.110678 3.805756 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821476 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779342 4.020169 2.684688 4.592767 2.146740 41 H 4.903655 7.155056 6.305179 9.805957 6.940208 42 H 7.639349 10.053365 9.635628 13.953604 10.630650 43 H 6.506936 8.764958 8.657316 13.625824 9.867032 44 H 3.398060 5.168801 5.020378 9.876397 6.133999 45 H 2.560504 3.945784 3.543687 8.122134 4.482038 46 H 2.769921 4.798394 4.201923 8.595208 5.103476 47 H 2.685974 4.466560 4.389349 9.435887 5.581491 48 H 3.436685 5.699907 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082736 9.042486 7.942123 6.732807 27 C 8.717606 9.627895 9.390110 8.176949 7.091267 28 C 10.097779 11.009915 10.750475 9.516772 8.453460 29 C 10.848438 11.859607 11.726864 10.548773 9.404954 30 C 10.320834 11.430486 11.459391 10.376044 9.145165 31 C 8.966043 10.097992 10.185431 9.152701 7.891694 32 H 7.855186 8.292101 8.021405 7.269289 6.775111 33 H 9.084523 10.038666 10.092011 9.194019 8.147675 34 H 5.126737 6.014304 5.856834 4.743239 3.560505 35 H 6.797683 8.066563 8.396305 7.543767 6.170799 36 H 2.929184 4.245962 5.260075 5.268889 4.273248 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078493 8.709052 7.443254 6.458471 42 H 11.925493 12.926104 12.765314 11.566973 10.444335 43 H 11.040962 12.202757 12.315647 11.279289 10.015950 44 H 7.088951 8.242586 8.555228 7.784563 6.554339 45 H 5.413282 6.510773 6.810493 6.097344 4.912092 46 H 6.457253 7.444838 7.323631 6.168252 4.937941 47 H 6.777349 7.933150 8.086314 7.122068 5.809963 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656154 5.649885 6.484463 7.252510 7.258339 33 H 3.142405 3.628098 4.034514 4.052580 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308602 8.324101 9.605187 10.027074 9.207994 37 H 8.336858 9.153578 10.518962 11.155271 10.503654 38 H 10.057958 10.648568 12.032170 12.851703 12.376184 39 H 8.168851 8.220426 9.508640 10.633638 10.601879 40 H 5.918532 6.160977 7.501511 8.502982 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902329 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319331 3.650758 4.733171 5.439840 5.223307 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673695 3.195867 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949127 4.921889 0.000000 35 H 2.822889 7.125383 4.809195 3.502663 0.000000 36 H 7.853023 8.730494 8.587310 5.259501 5.208006 37 H 9.127643 8.313590 9.264195 5.654064 6.806383 38 H 11.028605 9.041884 10.877339 7.036120 8.933879 39 H 9.453480 7.321749 9.464043 5.025919 8.083235 40 H 7.140016 6.421466 7.561710 2.777086 5.630788 41 H 3.363076 5.298591 4.172499 3.177010 4.518751 42 H 3.383904 8.037443 4.816952 6.932152 6.048095 43 H 2.131886 8.047872 4.133100 6.555889 4.557091 44 H 2.787652 5.156052 2.701674 3.637422 2.575941 45 H 4.093569 4.586326 3.795191 2.552125 3.022847 46 H 4.244913 7.387754 6.231210 2.675521 3.059591 47 H 4.434739 8.578291 6.847061 3.910612 2.518631 48 H 3.076736 7.890720 5.746373 3.774057 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317711 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829829 10.121392 7.384036 5.482507 42 H 11.088496 12.237662 13.923290 11.611191 9.522258 43 H 9.710562 11.139575 13.116404 11.558331 9.249059 44 H 6.064581 7.097573 9.047571 8.299452 6.114786 45 H 4.854280 5.511638 7.327046 6.669249 4.602855 46 H 5.806702 6.889492 8.470139 6.394098 4.056549 47 H 5.354189 6.961428 8.863243 7.540298 5.150456 48 H 6.693278 8.112033 9.929970 8.103313 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491732 6.394767 6.057134 4.763915 4.402879 47 H 4.895606 6.878809 5.992308 4.923308 4.823438 48 H 3.557413 5.140401 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985826782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000041 -0.000009 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2361 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000180 -0.000000498 -0.000000510 2 9 0.000000105 0.000000054 -0.000000095 3 9 0.000000688 0.000000826 0.000000327 4 8 0.000000269 0.000000174 0.000000053 5 7 -0.000000371 0.000000271 0.000000416 6 7 -0.000000244 0.000000105 0.000000548 7 7 -0.000000255 0.000000333 0.000000779 8 7 -0.000000114 -0.000000166 -0.000000272 9 7 -0.000000403 -0.000000352 -0.000000042 10 6 -0.000000349 0.000000342 0.000000730 11 6 -0.000000346 0.000000108 0.000000574 12 6 -0.000000099 -0.000000040 0.000000083 13 6 -0.000000066 0.000000136 0.000000099 14 6 0.000000227 0.000000001 -0.000000244 15 6 0.000000320 0.000000034 -0.000000380 16 6 0.000000099 -0.000000303 -0.000000248 17 6 -0.000000129 -0.000000553 -0.000000548 18 6 -0.000000144 -0.000000409 -0.000000299 19 6 -0.000000354 -0.000000400 -0.000000060 20 6 -0.000000233 -0.000000358 -0.000000335 21 6 -0.000000349 -0.000000643 -0.000000268 22 6 -0.000000437 -0.000000553 -0.000000258 23 6 -0.000000327 -0.000000362 -0.000000153 24 6 -0.000000199 -0.000000171 -0.000000151 25 6 0.000000047 -0.000000222 -0.000000135 26 6 0.000000284 0.000000255 0.000000076 27 6 0.000000425 0.000000453 0.000000199 28 6 0.000000402 0.000000695 0.000000352 29 6 0.000000519 0.000000599 0.000000173 30 6 0.000000385 0.000000396 0.000000141 31 6 0.000000189 0.000000298 0.000000035 32 1 -0.000000447 0.000000328 0.000000863 33 1 -0.000000153 0.000000326 0.000000553 34 1 0.000000089 0.000000079 0.000000020 35 1 0.000000105 -0.000000115 -0.000000261 36 1 -0.000000322 -0.000000716 -0.000000585 37 1 -0.000000466 -0.000000702 -0.000000338 38 1 -0.000000565 -0.000000674 -0.000000269 39 1 -0.000000032 -0.000000073 -0.000000039 40 1 0.000000065 -0.000000098 -0.000000119 41 1 0.000000389 0.000000535 0.000000247 42 1 0.000000596 0.000000743 0.000000296 43 1 0.000000337 0.000000367 0.000000093 44 1 -0.000000199 -0.000000080 0.000000143 45 1 -0.000000287 -0.000000155 0.000000093 46 1 0.000000498 0.000000122 -0.000000329 47 1 0.000000497 -0.000000069 -0.000000580 48 1 0.000000533 0.000000132 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000361 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 0.000000035 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.91D-11 DEPred=-6.72D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.22991508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.16133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 -0.00000 0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 -0.00000 0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 -0.00000 0.00000 -0.00000 1.92808 A35 1.93305 0.00000 -0.00000 0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 0.00000 -0.00000 0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 0.00000 2.11106 A44 2.24350 0.00000 -0.00000 0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 0.00000 2.08593 A47 2.20692 0.00000 -0.00000 0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 0.00000 -0.00000 0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 0.00000 -0.00000 0.00000 -0.00000 2.10800 A52 2.09704 0.00000 -0.00000 0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 0.00000 2.07799 A54 2.09054 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.357087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928279 6.666313 2 9 0 -2.012121 10.806871 2.820636 3 9 0 2.347920 9.408347 -0.072983 4 8 0 1.087458 8.426221 4.446917 5 7 0 1.127611 11.186076 5.097252 6 7 0 2.117646 10.906753 5.974734 7 7 0 2.737436 12.579375 4.591094 8 7 0 -0.487012 7.382616 6.488844 9 7 0 3.761066 4.252779 12.000360 10 6 0 3.055617 11.765435 5.631102 11 6 0 1.519809 12.182366 4.282823 12 6 0 -0.105030 10.428597 5.106129 13 6 0 -0.056470 9.192654 4.168623 14 6 0 -1.346578 8.331815 4.367059 15 6 0 -1.353533 7.107231 3.441433 16 6 0 -1.470721 7.876731 5.798017 17 6 0 -2.190357 7.236007 8.031301 18 6 0 -0.870745 7.018996 7.765151 19 6 0 2.981802 4.724008 11.286735 20 6 0 0.123780 6.437851 8.684455 21 6 0 -0.112254 6.381128 10.061847 22 6 0 0.818499 5.818561 10.917108 23 6 0 2.013407 5.306770 10.403155 24 6 0 2.264229 5.366830 9.030214 25 6 0 1.324734 5.928575 8.182375 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951940 28 6 0 1.265853 9.754698 0.644580 29 6 0 0.293958 10.539145 0.050134 30 6 0 -0.818776 10.888939 0.804418 31 6 0 -0.913279 10.444064 2.109440 32 1 0 4.001400 11.812067 6.152060 33 1 0 0.892599 12.581570 3.498831 34 1 0 0.947412 8.008157 5.317032 35 1 0 -2.208152 8.960411 4.132009 36 1 0 -2.740280 7.011972 8.932400 37 1 0 -1.024513 6.795764 10.475518 38 1 0 0.629836 5.780412 11.983606 39 1 0 3.192056 4.971356 8.633555 40 1 0 1.514445 5.970908 7.117130 41 1 0 1.950688 8.702578 2.383670 42 1 0 0.410659 10.865266 -0.976104 43 1 0 -1.614032 11.500581 0.395481 44 1 0 -0.926980 11.085915 4.822158 45 1 0 -0.255361 10.104994 6.135540 46 1 0 -0.463343 6.500796 3.615254 47 1 0 -2.237219 6.493057 3.627214 48 1 0 -1.365147 7.414048 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467675 3.896755 5.601857 2.835727 0.000000 6 N 5.938922 5.197431 6.234832 3.090073 1.352096 7 N 7.652166 5.369785 5.653385 4.471231 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360028 9 N 9.344391 12.670957 13.203881 9.034394 10.132057 10 C 7.221315 5.873631 6.212350 4.052937 2.082753 11 C 6.630941 4.062574 5.230105 3.784506 1.345254 12 C 4.112748 3.000594 5.820745 2.422003 1.446810 13 C 4.043141 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701179 3.808735 5.598840 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319326 9.539101 5.000849 5.934695 18 C 2.540948 6.332375 8.803701 4.101892 5.336259 19 C 8.190419 11.559210 12.303985 8.004875 9.138164 20 C 3.986012 7.618057 9.511224 4.779018 6.035010 21 C 4.702219 8.696657 10.859617 6.095010 7.019401 22 C 6.074579 9.922123 11.662239 6.981089 7.923162 23 C 6.760692 10.195617 11.255413 6.787129 7.968907 24 C 6.291609 9.297316 9.960375 5.634827 7.115035 25 C 4.977278 7.980014 9.017021 4.499798 6.099029 26 C 5.267773 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031681 4.679128 29 C 7.827366 3.614604 2.347897 4.942247 5.156249 30 C 6.911641 2.344343 3.604156 4.792339 4.722831 31 C 5.598157 1.358265 4.058460 3.679462 3.693621 32 H 7.999967 6.947751 6.874811 4.781477 3.124603 33 H 6.828901 3.470866 4.994513 4.266588 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190602 35 H 2.841473 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230847 10.617407 6.063929 6.862368 37 H 4.426255 8.698366 11.378479 6.592635 7.268577 38 H 6.772886 10.779854 12.707284 8.000712 8.768743 39 H 7.115424 9.743035 9.808327 5.821800 7.442454 40 H 4.917058 7.367704 8.013014 3.652521 5.606025 41 H 6.571879 4.508087 2.586707 2.253559 3.769449 42 H 8.859228 4.504276 2.586739 5.984660 6.123936 43 H 7.343923 2.553641 4.504882 5.758809 5.451804 44 H 4.190513 2.293793 6.123856 3.357491 2.075344 45 H 3.522621 3.816730 6.768172 2.733659 2.039459 46 H 4.200985 4.644611 5.473586 2.608430 5.165201 47 H 3.440684 4.394341 6.573726 3.932241 5.958819 48 H 4.593708 3.480176 4.883786 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403501 0.000000 9 N 9.126026 11.192731 7.630128 0.000000 10 C 1.317273 1.358438 5.700442 9.874467 0.000000 11 C 2.201627 1.317294 5.650792 11.289905 2.085760 12 C 2.433803 3.601489 3.366869 10.030845 3.471661 13 C 3.305594 4.410700 2.974059 10.015590 4.294547 14 C 4.606058 5.896705 2.478267 10.049569 5.724236 15 C 5.736120 6.928356 3.180160 10.371222 6.777472 16 C 4.699856 6.424960 1.299645 8.886714 5.969725 17 C 6.021855 8.041751 2.302619 7.750646 7.334639 18 C 5.220223 7.349246 1.381459 6.858762 6.519138 19 C 8.196979 10.324636 6.490041 1.156965 9.031796 20 C 5.593673 7.829759 2.467054 5.385129 6.804542 21 C 6.492937 8.744606 3.729580 4.826003 7.658830 22 C 7.211418 9.455654 4.874438 3.504826 8.265100 23 C 7.140139 9.337829 5.087540 2.591577 8.097719 24 C 6.328364 8.482365 4.253385 3.507619 7.288512 25 C 5.503149 7.689354 2.874840 4.829183 6.601052 26 C 4.050943 4.386444 4.434769 11.359023 4.682195 27 C 4.430517 4.484122 5.200335 11.544816 4.808413 28 C 5.519360 5.071423 6.546353 12.862773 5.666721 29 C 6.209820 5.545579 7.213223 13.940844 6.346476 30 C 5.946012 5.462887 6.687083 13.797198 6.251084 31 C 4.933668 4.903660 5.360350 12.570274 5.468113 32 H 2.097515 2.150112 6.315006 9.560502 1.080776 33 H 3.230456 2.143937 6.154074 12.242257 3.145044 34 H 3.194351 4.962580 1.954998 8.166173 4.319758 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893225 8.935787 3.344482 7.700196 8.190629 37 H 6.857875 9.068013 4.065325 5.629714 8.050680 38 H 8.037381 10.262412 5.831536 3.484041 9.058655 39 H 6.591861 8.627290 4.893823 3.489340 7.429190 40 H 5.102106 7.179721 2.528535 5.643156 6.177381 41 H 4.216872 4.530039 4.953497 10.749832 4.598672 42 H 7.157491 6.272619 8.286140 14.944524 7.173651 43 H 6.738406 6.140215 7.440221 14.700187 7.020505 44 H 3.260411 3.963806 4.084830 10.963399 4.120342 45 H 2.509948 4.179080 2.754964 9.207400 3.738195 46 H 5.625043 6.938759 3.005942 9.654492 6.645536 47 H 6.629963 7.919566 3.470371 10.540770 7.734834 48 H 6.094970 6.952546 4.187811 11.337940 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975876 2.527189 1.506703 2.481804 17 C 7.230691 4.806023 4.827238 3.916559 4.667307 18 C 6.670963 4.391138 4.280519 3.673819 4.351484 19 C 10.335343 8.959395 8.936857 8.923736 9.274894 20 C 7.370395 5.364963 5.292841 4.938518 5.488152 21 C 8.349557 6.398531 6.529768 6.144863 6.774797 22 C 9.219739 7.474813 7.595534 7.342149 7.890762 23 C 9.218239 7.666771 7.632423 7.541542 7.939996 24 C 8.339270 6.828860 6.607393 6.601067 6.881256 25 C 7.372548 5.635398 5.354637 5.241002 5.571255 26 C 3.312734 2.514789 1.525448 2.537096 3.000093 27 C 3.714732 3.580272 2.535294 3.621695 3.665542 28 C 4.381197 4.715812 3.805695 4.765106 4.657537 29 C 4.703036 5.072918 4.347159 5.118545 5.098350 30 C 4.386483 4.384754 3.844005 4.416998 4.641242 31 C 3.696648 3.103812 2.557417 3.121888 3.619735 32 H 3.128811 4.457660 5.221270 6.625651 7.626158 33 H 1.080463 2.866002 3.582472 4.881409 5.917499 34 H 4.338346 2.647762 1.931231 2.503915 3.102239 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154747 5.766994 5.886576 4.952447 5.664174 37 H 8.592934 6.547768 6.816092 6.306858 7.048661 38 H 10.053811 8.333387 8.555020 8.272101 8.869212 39 H 8.586265 7.286631 6.950388 7.077773 7.223744 40 H 6.827557 5.151486 4.641240 4.617599 4.798675 41 H 3.987652 3.823205 2.730369 3.865651 3.818621 42 H 5.533650 6.119654 5.429922 6.168925 6.062164 43 H 5.039565 5.061268 4.689256 5.087832 5.352308 44 H 2.734934 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054649 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973415 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158731 3.753407 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767874 10.308132 6.777410 27 C 4.880027 7.248862 6.573119 10.557996 7.394240 28 C 6.129724 8.535388 7.921594 11.895705 8.771853 29 C 6.575767 8.987858 8.559759 12.934510 9.560391 30 C 5.868089 8.212978 7.964357 12.740869 9.099208 31 C 4.528525 6.854998 6.612108 11.494061 7.768916 32 H 6.749543 7.925259 7.022349 8.811643 7.094446 33 H 5.745177 7.656563 7.228631 11.258664 8.076328 34 H 2.469006 4.220079 3.205842 7.110678 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821473 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020167 2.684688 4.592767 2.146740 41 H 4.903654 7.155056 6.305178 9.805956 6.940207 42 H 7.639348 10.053365 9.635628 13.953603 10.630649 43 H 6.506936 8.764958 8.657316 13.625823 9.867032 44 H 3.398061 5.168803 5.020379 9.876396 6.133999 45 H 2.560504 3.945784 3.543686 8.122133 4.482037 46 H 2.769921 4.798394 4.201923 8.595210 5.103477 47 H 2.685974 4.466560 4.389350 9.435888 5.581492 48 H 3.436685 5.699907 5.408050 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082733 9.042485 7.942126 6.732811 27 C 8.717602 9.627891 9.390109 8.176952 7.091270 28 C 10.097775 11.009911 10.750474 9.516775 8.453463 29 C 10.848434 11.859604 11.726863 10.548776 9.404957 30 C 10.320830 11.430482 11.459391 10.376046 9.145168 31 C 8.966039 10.097988 10.185430 9.152703 7.891697 32 H 7.855169 8.292084 8.021397 7.269293 6.775116 33 H 9.084514 10.038657 10.092008 9.194022 8.147679 34 H 5.126732 6.014300 5.856833 4.743242 3.560509 35 H 6.797681 8.066562 8.396305 7.543768 6.170801 36 H 2.929187 4.245964 5.260074 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078489 8.709052 7.443257 6.458474 42 H 11.925489 12.926100 12.765313 11.566975 10.444337 43 H 11.040958 12.202754 12.315646 11.279292 10.015953 44 H 7.088945 8.242581 8.555228 7.784568 6.554345 45 H 5.413275 6.510767 6.810492 6.097350 4.912099 46 H 6.457255 7.444840 7.323633 6.168251 4.937940 47 H 6.777352 7.933153 8.086315 7.122067 5.809961 48 H 7.837640 8.941638 8.944144 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649889 6.484468 7.252514 7.258342 33 H 3.142403 3.628094 4.034511 4.052578 3.612986 34 H 3.201415 3.615380 4.998362 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308602 8.324101 9.605187 10.027074 9.207994 37 H 8.336850 9.153571 10.518955 11.155264 10.503647 38 H 10.057952 10.648562 12.032164 12.851697 12.376178 39 H 8.168857 8.220432 9.508646 10.633644 10.601885 40 H 5.918539 6.160984 7.501518 8.502988 8.335543 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955992 4.024021 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319330 3.650757 4.733170 5.439839 5.223307 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195867 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949125 4.921886 0.000000 35 H 2.822890 7.125383 4.809196 3.502663 0.000000 36 H 7.853023 8.730490 8.587311 5.259501 5.208007 37 H 9.127635 8.313566 9.264180 5.654057 6.806380 38 H 11.028600 9.041860 10.877325 7.036115 8.933876 39 H 9.453485 7.321761 9.464051 5.025924 8.083237 40 H 7.140023 6.421483 7.561721 2.777096 5.630790 41 H 3.363076 5.298595 4.172496 3.177010 4.518751 42 H 3.383904 8.037448 4.816950 6.932152 6.048095 43 H 2.131886 8.047875 4.133101 6.555889 4.557091 44 H 2.787651 5.156051 2.701675 3.637422 2.575941 45 H 4.093569 4.586326 3.795191 2.552125 3.022846 46 H 4.244912 7.387754 6.231208 2.675522 3.059591 47 H 4.434739 8.578291 6.847061 3.910613 2.518631 48 H 3.076736 7.890721 5.746372 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710019 2.458077 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829822 10.121387 7.384042 5.482514 42 H 11.088496 12.237655 13.923285 11.611197 9.522264 43 H 9.710563 11.139568 13.116399 11.558336 9.249065 44 H 6.064583 7.097562 9.047562 8.299460 6.114798 45 H 4.854280 5.511625 7.327036 6.669258 4.602868 46 H 5.806702 6.889495 8.470142 6.394097 4.056546 47 H 5.354189 6.961434 8.863248 7.540295 5.150450 48 H 6.693278 8.112034 9.929972 8.103313 5.716663 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491731 6.394767 6.057134 4.763916 4.402879 47 H 4.895605 6.878808 5.992308 4.923308 4.823438 48 H 3.557412 5.140401 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986336965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000009 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 4.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3493 3351. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1110 587. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 -0.000000436 -0.000000496 2 9 0.000000097 0.000000050 -0.000000112 3 9 0.000000693 0.000000827 0.000000321 4 8 0.000000288 0.000000196 0.000000047 5 7 -0.000000377 0.000000255 0.000000448 6 7 -0.000000221 0.000000087 0.000000523 7 7 -0.000000233 0.000000362 0.000000819 8 7 -0.000000117 -0.000000210 -0.000000223 9 7 -0.000000443 -0.000000355 -0.000000068 10 6 -0.000000361 0.000000329 0.000000705 11 6 -0.000000359 0.000000094 0.000000567 12 6 -0.000000086 -0.000000014 0.000000080 13 6 -0.000000058 0.000000143 0.000000113 14 6 0.000000214 -0.000000004 -0.000000250 15 6 0.000000300 0.000000024 -0.000000385 16 6 0.000000063 -0.000000304 -0.000000296 17 6 -0.000000077 -0.000000561 -0.000000555 18 6 -0.000000101 -0.000000446 -0.000000233 19 6 -0.000000184 -0.000000461 0.000000073 20 6 -0.000000243 -0.000000333 -0.000000411 21 6 -0.000000384 -0.000000641 -0.000000304 22 6 -0.000000599 -0.000000534 -0.000000206 23 6 -0.000000335 -0.000000367 -0.000000217 24 6 -0.000000166 -0.000000119 -0.000000272 25 6 0.000000013 -0.000000172 -0.000000131 26 6 0.000000313 0.000000250 0.000000080 27 6 0.000000422 0.000000451 0.000000212 28 6 0.000000420 0.000000685 0.000000355 29 6 0.000000515 0.000000600 0.000000157 30 6 0.000000366 0.000000405 0.000000142 31 6 0.000000185 0.000000305 0.000000045 32 1 -0.000000448 0.000000319 0.000000853 33 1 -0.000000170 0.000000345 0.000000543 34 1 0.000000084 0.000000077 0.000000013 35 1 0.000000105 -0.000000125 -0.000000252 36 1 -0.000000321 -0.000000709 -0.000000593 37 1 -0.000000490 -0.000000774 -0.000000332 38 1 -0.000000596 -0.000000747 -0.000000239 39 1 0.000000024 -0.000000026 -0.000000027 40 1 0.000000105 -0.000000046 -0.000000085 41 1 0.000000389 0.000000536 0.000000251 42 1 0.000000595 0.000000743 0.000000289 43 1 0.000000329 0.000000371 0.000000091 44 1 -0.000000196 -0.000000099 0.000000156 45 1 -0.000000288 -0.000000149 0.000000094 46 1 0.000000504 0.000000118 -0.000000327 47 1 0.000000505 -0.000000066 -0.000000585 48 1 0.000000533 0.000000126 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000064 Search for a local minimum. Step number 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= 5.46D-12 DEPred=-2.36D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.15136251D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16537 0.83463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.107836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928279 6.666314 2 9 0 -2.012121 10.806873 2.820636 3 9 0 2.347918 9.408345 -0.072984 4 8 0 1.087458 8.426219 4.446917 5 7 0 1.127613 11.186075 5.097251 6 7 0 2.117649 10.906751 5.974732 7 7 0 2.737439 12.579372 4.591091 8 7 0 -0.487013 7.382617 6.488845 9 7 0 3.761067 4.252783 12.000360 10 6 0 3.055620 11.765432 5.631098 11 6 0 1.519810 12.182365 4.282822 12 6 0 -0.105029 10.428596 5.106129 13 6 0 -0.056470 9.192654 4.168623 14 6 0 -1.346579 8.331816 4.367059 15 6 0 -1.353536 7.107232 3.441433 16 6 0 -1.470722 7.876732 5.798018 17 6 0 -2.190358 7.236006 8.031301 18 6 0 -0.870746 7.018996 7.765152 19 6 0 2.981803 4.724010 11.286736 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112259 6.381118 10.061846 22 6 0 0.818495 5.818552 10.917108 23 6 0 2.013408 5.306772 10.403156 24 6 0 2.264234 5.366841 9.030216 25 6 0 1.324738 5.928585 8.182377 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168248 9.311368 1.951940 28 6 0 1.265852 9.754696 0.644580 29 6 0 0.293958 10.539145 0.050134 30 6 0 -0.818775 10.888940 0.804418 31 6 0 -0.913279 10.444065 2.109441 32 1 0 4.001404 11.812062 6.152055 33 1 0 0.892600 12.581570 3.498831 34 1 0 0.947411 8.008156 5.317032 35 1 0 -2.208152 8.960413 4.132010 36 1 0 -2.740281 7.011971 8.932400 37 1 0 -1.024522 6.795747 10.475517 38 1 0 0.629828 5.780396 11.983604 39 1 0 3.192064 4.971375 8.633558 40 1 0 1.514453 5.970926 7.117133 41 1 0 1.950687 8.702576 2.383670 42 1 0 0.410659 10.865265 -0.976104 43 1 0 -1.614031 11.500582 0.395482 44 1 0 -0.926979 11.085915 4.822159 45 1 0 -0.255359 10.104994 6.135541 46 1 0 -0.463346 6.500797 3.615254 47 1 0 -2.237222 6.493059 3.627215 48 1 0 -1.365150 7.414049 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467677 3.896755 5.601857 2.835727 0.000000 6 N 5.938925 5.197431 6.234830 3.090072 1.352097 7 N 7.652168 5.369784 5.653383 4.471231 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360027 9 N 9.344391 12.670956 13.203880 9.034393 10.132055 10 C 7.221318 5.873630 6.212347 4.052936 2.082753 11 C 6.630942 4.062573 5.230105 3.784506 1.345254 12 C 4.112749 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701178 3.808736 5.598840 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265463 17 C 1.719293 6.319327 9.539101 5.000850 5.934697 18 C 2.540948 6.332376 8.803701 4.101892 5.336260 19 C 8.190420 11.559210 12.303984 8.004874 9.138162 20 C 3.986013 7.618057 9.511224 4.779018 6.035010 21 C 4.702219 8.696660 10.859620 6.095013 7.019408 22 C 6.074579 9.922125 11.662241 6.981091 7.923167 23 C 6.760692 10.195616 11.255412 6.787129 7.968906 24 C 6.291610 9.297313 9.960372 5.634823 7.115026 25 C 4.977279 7.980011 9.017017 4.499793 6.099021 26 C 5.267774 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156248 30 C 6.911641 2.344343 3.604156 4.792339 4.722831 31 C 5.598158 1.358265 4.058460 3.679462 3.693620 32 H 7.999970 6.947750 6.874807 4.781476 3.124603 33 H 6.828902 3.470865 4.994515 4.266589 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190602 35 H 2.841473 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230847 10.617407 6.063930 6.862369 37 H 4.426255 8.698372 11.378484 6.592641 7.268590 38 H 6.772886 10.779858 12.707288 8.000716 8.768752 39 H 7.115425 9.743030 9.808320 5.821793 7.442440 40 H 4.917059 7.367699 8.013007 3.652512 5.606010 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859228 4.504276 2.586739 5.984660 6.123935 43 H 7.343924 2.553641 4.504882 5.758809 5.451804 44 H 4.190514 2.293794 6.123857 3.357491 2.075344 45 H 3.522623 3.816731 6.768172 2.733659 2.039459 46 H 4.200984 4.644611 5.473585 2.608430 5.165200 47 H 3.440682 4.394341 6.573727 3.932241 5.958819 48 H 4.593707 3.480176 4.883787 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403501 0.000000 9 N 9.126024 11.192729 7.630128 0.000000 10 C 1.317273 1.358438 5.700442 9.874465 0.000000 11 C 2.201627 1.317294 5.650792 11.289902 2.085760 12 C 2.433803 3.601489 3.366869 10.030842 3.471661 13 C 3.305594 4.410700 2.974059 10.015589 4.294547 14 C 4.606058 5.896705 2.478267 10.049569 5.724235 15 C 5.736119 6.928355 3.180160 10.371224 6.777471 16 C 4.699856 6.424961 1.299644 8.886714 5.969726 17 C 6.021857 8.041753 2.302619 7.750646 7.334641 18 C 5.220224 7.349248 1.381459 6.858762 6.519140 19 C 8.196976 10.324635 6.490041 1.156965 9.031794 20 C 5.593673 7.829759 2.467054 5.385129 6.804543 21 C 6.492945 8.744615 3.729581 4.826003 7.658839 22 C 7.211424 9.455661 4.874439 3.504826 8.265108 23 C 7.140138 9.337828 5.087540 2.591577 8.097718 24 C 6.328354 8.482356 4.253384 3.507619 7.288502 25 C 5.503139 7.689345 2.874839 4.829183 6.601042 26 C 4.050941 4.386442 4.434769 11.359022 4.682194 27 C 4.430515 4.484120 5.200334 11.544815 4.808411 28 C 5.519358 5.071422 6.546353 12.862772 5.666718 29 C 6.209819 5.545577 7.213223 13.940843 6.346474 30 C 5.946011 5.462885 6.687083 13.797198 6.251082 31 C 4.933668 4.903658 5.360350 12.570274 5.468112 32 H 2.097515 2.150111 6.315006 9.560500 1.080776 33 H 3.230456 2.143937 6.154074 12.242255 3.145044 34 H 3.194350 4.962580 1.954998 8.166172 4.319757 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893228 8.935790 3.344482 7.700197 8.190632 37 H 6.857890 9.068028 4.065327 5.629714 8.050697 38 H 8.037392 10.262424 5.831537 3.484041 9.058667 39 H 6.591844 8.627273 4.893821 3.489341 7.429172 40 H 5.102087 7.179704 2.528534 5.643156 6.177362 41 H 4.216870 4.530038 4.953497 10.749831 4.598669 42 H 7.157489 6.272617 8.286140 14.944523 7.173649 43 H 6.738405 6.140213 7.440221 14.700187 7.020504 44 H 3.260411 3.963806 4.084829 10.963396 4.120342 45 H 2.509948 4.179080 2.754963 9.207397 3.738195 46 H 5.625042 6.938758 3.005943 9.654494 6.645535 47 H 6.629963 7.919566 3.470371 10.540772 7.734834 48 H 6.094969 6.952545 4.187811 11.337942 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806024 4.827238 3.916559 4.667306 18 C 6.670963 4.391138 4.280520 3.673819 4.351484 19 C 10.335341 8.959393 8.936856 8.923736 9.274895 20 C 7.370395 5.364962 5.292841 4.938518 5.488152 21 C 8.349564 6.398536 6.529771 6.144864 6.774797 22 C 9.219745 7.474816 7.595536 7.342150 7.890762 23 C 9.218237 7.666769 7.632422 7.541542 7.939997 24 C 8.339261 6.828853 6.607389 6.601066 6.881258 25 C 7.372539 5.635391 5.354633 5.241001 5.571257 26 C 3.312733 2.514789 1.525449 2.537096 3.000093 27 C 3.714732 3.580272 2.535294 3.621695 3.665542 28 C 4.381196 4.715812 3.805695 4.765106 4.657537 29 C 4.703035 5.072918 4.347159 5.118545 5.098350 30 C 4.386482 4.384754 3.844005 4.416998 4.641242 31 C 3.696647 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582473 4.881409 5.917500 34 H 4.338346 2.647762 1.931231 2.503915 3.102240 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154748 5.766995 5.886577 4.952447 5.664173 37 H 8.592947 6.547777 6.816098 6.306860 7.048660 38 H 10.053821 8.333393 8.555024 8.272103 8.869212 39 H 8.586251 7.286621 6.950382 7.077771 7.223747 40 H 6.827541 5.151474 4.641232 4.617597 4.798679 41 H 3.987652 3.823205 2.730369 3.865650 3.818621 42 H 5.533649 6.119654 5.429922 6.168925 6.062164 43 H 5.039564 5.061268 4.689256 5.087833 5.352308 44 H 2.734934 1.090096 2.183880 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054649 4.216481 2.778104 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453573 2.418296 25 C 4.158731 3.753409 2.486608 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308131 6.777410 27 C 4.880026 7.248862 6.573119 10.557995 7.394240 28 C 6.129724 8.535388 7.921594 11.895704 8.771853 29 C 6.575767 8.987858 8.559760 12.934509 9.560391 30 C 5.868089 8.212978 7.964357 12.740869 9.099208 31 C 4.528526 6.854999 6.612108 11.494061 7.768916 32 H 6.749544 7.925262 7.022351 8.811641 7.094447 33 H 5.745177 7.656564 7.228631 11.258662 8.076328 34 H 2.469006 4.220080 3.205842 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821475 2.743573 2.723888 4.582664 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779342 4.020169 2.684688 4.592767 2.146740 41 H 4.903654 7.155056 6.305178 9.805955 6.940206 42 H 7.639349 10.053366 9.635628 13.953602 10.630649 43 H 6.506937 8.764959 8.657316 13.625822 9.867032 44 H 3.398061 5.168803 5.020378 9.876394 6.133998 45 H 2.560504 3.945785 3.543687 8.122131 4.482036 46 H 2.769921 4.798394 4.201923 8.595211 5.103478 47 H 2.685974 4.466558 4.389349 9.435889 5.581492 48 H 3.436685 5.699907 5.408051 10.257119 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082735 9.042485 7.942122 6.732807 27 C 8.717605 9.627893 9.390109 8.176948 7.091266 28 C 10.097778 11.009913 10.750473 9.516771 8.453460 29 C 10.848436 11.859606 11.726862 10.548772 9.404953 30 C 10.320833 11.430484 11.459390 10.376043 9.145165 31 C 8.966042 10.097990 10.185430 9.152700 7.891694 32 H 7.855179 8.292093 8.021396 7.269282 6.775106 33 H 9.084520 10.038661 10.092007 9.194015 8.147672 34 H 5.126735 6.014303 5.856832 4.743238 3.560505 35 H 6.797682 8.066562 8.396304 7.543767 6.170799 36 H 2.929185 4.245963 5.260075 5.268889 4.273248 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078491 8.709051 7.443253 6.458470 42 H 11.925491 12.926102 12.765312 11.566972 10.444334 43 H 11.040961 12.202756 12.315646 11.279289 10.015950 44 H 7.088949 8.242584 8.555226 7.784561 6.554338 45 H 5.413280 6.510770 6.810490 6.097342 4.912091 46 H 6.457254 7.444840 7.323634 6.168254 4.937943 47 H 6.777350 7.933152 8.086316 7.122070 5.809964 48 H 7.837640 8.941638 8.944145 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484465 7.252511 7.258340 33 H 3.142404 3.628096 4.034512 4.052578 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986157 5.041296 4.089310 36 H 7.308603 8.324101 9.605187 10.027074 9.207995 37 H 8.336856 9.153576 10.518960 11.155269 10.503652 38 H 10.057956 10.648566 12.032168 12.851701 12.376182 39 H 8.168851 8.220425 9.508640 10.633638 10.601879 40 H 5.918532 6.160976 7.501511 8.502982 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650756 4.733169 5.439838 5.223306 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673696 3.195868 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949125 4.921887 0.000000 35 H 2.822890 7.125382 4.809195 3.502663 0.000000 36 H 7.853024 8.730494 8.587312 5.259501 5.208006 37 H 9.127641 8.313584 9.264192 5.654063 6.806382 38 H 11.028603 9.041875 10.877334 7.036119 8.933878 39 H 9.453480 7.321741 9.464038 5.025918 8.083235 40 H 7.140016 6.421463 7.561708 2.777086 5.630788 41 H 3.363077 5.298592 4.172497 3.177010 4.518751 42 H 3.383904 8.037445 4.816951 6.932152 6.048096 43 H 2.131886 8.047873 4.133100 6.555889 4.557091 44 H 2.787652 5.156052 2.701675 3.637422 2.575941 45 H 4.093569 4.586326 3.795191 2.552125 3.022846 46 H 4.244912 7.387753 6.231208 2.675522 3.059591 47 H 4.434740 8.578291 6.847061 3.910613 2.518631 48 H 3.076736 7.890721 5.746373 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829827 10.121390 7.384035 5.482507 42 H 11.088496 12.237661 13.923288 11.611191 9.522258 43 H 9.710563 11.139574 13.116403 11.558330 9.249059 44 H 6.064583 7.097571 9.047568 8.299450 6.114786 45 H 4.854282 5.511635 7.327042 6.669247 4.602855 46 H 5.806701 6.889494 8.470142 6.394101 4.056551 47 H 5.354188 6.961429 8.863244 7.540301 5.150457 48 H 6.693278 8.112033 9.929972 8.103316 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402879 47 H 4.895605 6.878809 5.992308 4.923308 4.823438 48 H 3.557413 5.140401 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986851779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.77D-15 for 3479. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1102 310. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000494 -0.000000454 2 9 0.000000068 0.000000057 -0.000000069 3 9 0.000000666 0.000000838 0.000000347 4 8 0.000000230 0.000000185 0.000000087 5 7 -0.000000330 0.000000243 0.000000387 6 7 -0.000000229 0.000000096 0.000000577 7 7 -0.000000311 0.000000316 0.000000770 8 7 -0.000000043 -0.000000140 -0.000000402 9 7 -0.000000419 -0.000000361 -0.000000046 10 6 -0.000000371 0.000000333 0.000000739 11 6 -0.000000288 0.000000192 0.000000551 12 6 -0.000000138 -0.000000038 0.000000101 13 6 -0.000000002 0.000000079 0.000000103 14 6 0.000000195 0.000000003 -0.000000240 15 6 0.000000346 0.000000045 -0.000000370 16 6 0.000000081 -0.000000296 -0.000000291 17 6 -0.000000309 -0.000000537 -0.000000497 18 6 -0.000000154 -0.000000411 -0.000000282 19 6 -0.000000411 -0.000000334 -0.000000140 20 6 -0.000000203 -0.000000386 -0.000000210 21 6 -0.000000396 -0.000000570 -0.000000247 22 6 -0.000000458 -0.000000528 -0.000000266 23 6 -0.000000215 -0.000000444 -0.000000045 24 6 -0.000000131 -0.000000222 -0.000000092 25 6 -0.000000011 -0.000000219 -0.000000241 26 6 0.000000269 0.000000261 0.000000129 27 6 0.000000428 0.000000458 0.000000191 28 6 0.000000437 0.000000692 0.000000291 29 6 0.000000512 0.000000600 0.000000195 30 6 0.000000378 0.000000405 0.000000113 31 6 0.000000234 0.000000283 0.000000003 32 1 -0.000000451 0.000000321 0.000000863 33 1 -0.000000165 0.000000310 0.000000551 34 1 0.000000092 0.000000099 -0.000000014 35 1 0.000000115 -0.000000137 -0.000000261 36 1 -0.000000289 -0.000000718 -0.000000610 37 1 -0.000000443 -0.000000737 -0.000000367 38 1 -0.000000576 -0.000000696 -0.000000262 39 1 -0.000000011 -0.000000065 -0.000000051 40 1 0.000000071 -0.000000078 -0.000000130 41 1 0.000000390 0.000000529 0.000000252 42 1 0.000000595 0.000000740 0.000000299 43 1 0.000000337 0.000000367 0.000000092 44 1 -0.000000193 -0.000000077 0.000000144 45 1 -0.000000280 -0.000000144 0.000000097 46 1 0.000000493 0.000000117 -0.000000333 47 1 0.000000488 -0.000000073 -0.000000584 48 1 0.000000531 0.000000139 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000361 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 0.000000031 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= 5.91D-12 DEPred=-1.11D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.63576494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88285 0.11715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 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-0.00000 3.13946 D97 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 -0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.687803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928281 6.666314 2 9 0 -2.012121 10.806872 2.820635 3 9 0 2.347920 9.408345 -0.072983 4 8 0 1.087458 8.426220 4.446918 5 7 0 1.127612 11.186076 5.097251 6 7 0 2.117647 10.906752 5.974733 7 7 0 2.737438 12.579373 4.591091 8 7 0 -0.487013 7.382617 6.488845 9 7 0 3.761067 4.252780 12.000359 10 6 0 3.055619 11.765433 5.631100 11 6 0 1.519810 12.182365 4.282822 12 6 0 -0.105030 10.428597 5.106129 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346579 8.331816 4.367059 15 6 0 -1.353535 7.107232 3.441433 16 6 0 -1.470722 7.876732 5.798018 17 6 0 -2.190358 7.236008 8.031302 18 6 0 -0.870745 7.018997 7.765152 19 6 0 2.981803 4.724009 11.286735 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112258 6.381120 10.061846 22 6 0 0.818496 5.818553 10.917108 23 6 0 2.013408 5.306771 10.403155 24 6 0 2.264233 5.366838 9.030215 25 6 0 1.324737 5.928583 8.182376 26 6 0 0.058018 9.654069 2.719147 27 6 0 1.168248 9.311368 1.951940 28 6 0 1.265853 9.754696 0.644580 29 6 0 0.293958 10.539144 0.050134 30 6 0 -0.818775 10.888939 0.804417 31 6 0 -0.913279 10.444064 2.109440 32 1 0 4.001402 11.812064 6.152057 33 1 0 0.892601 12.581570 3.498830 34 1 0 0.947411 8.008157 5.317032 35 1 0 -2.208152 8.960413 4.132010 36 1 0 -2.740281 7.011973 8.932401 37 1 0 -1.024520 6.795749 10.475517 38 1 0 0.629830 5.780398 11.983604 39 1 0 3.192062 4.971371 8.633556 40 1 0 1.514451 5.970923 7.117132 41 1 0 1.950687 8.702576 2.383671 42 1 0 0.410660 10.865265 -0.976104 43 1 0 -1.614031 11.500581 0.395481 44 1 0 -0.926979 11.085916 4.822158 45 1 0 -0.255361 10.104995 6.135540 46 1 0 -0.463345 6.500797 3.615254 47 1 0 -2.237222 6.493058 3.627216 48 1 0 -1.365150 7.414049 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467675 3.896755 5.601857 2.835727 0.000000 6 N 5.938923 5.197432 6.234831 3.090073 1.352097 7 N 7.652166 5.369785 5.653382 4.471230 2.188382 8 N 2.551974 5.244735 7.429536 2.781642 4.360028 9 N 9.344391 12.670957 13.203879 9.034393 10.132056 10 C 7.221316 5.873631 6.212347 4.052936 2.082753 11 C 6.630941 4.062574 5.230104 3.784505 1.345254 12 C 4.112748 3.000595 5.820745 2.422003 1.446810 13 C 4.043141 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701179 3.808735 5.598841 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319327 9.539101 5.000849 5.934696 18 C 2.540948 6.332376 8.803701 4.101892 5.336260 19 C 8.190420 11.559210 12.303983 8.004874 9.138164 20 C 3.986013 7.618058 9.511223 4.779018 6.035010 21 C 4.702219 8.696660 10.859619 6.095012 7.019407 22 C 6.074579 9.922126 11.662240 6.981091 7.923167 23 C 6.760693 10.195617 11.255411 6.787129 7.968907 24 C 6.291610 9.297314 9.960371 5.634823 7.115029 25 C 4.977279 7.980012 9.017017 4.499794 6.099023 26 C 5.267774 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156248 30 C 6.911642 2.344343 3.604156 4.792339 4.722831 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999968 6.947751 6.874808 4.781476 3.124603 33 H 6.828901 3.470866 4.994512 4.266587 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190602 35 H 2.841473 2.273223 6.216141 3.353442 4.124632 36 H 2.455448 7.230848 10.617407 6.063929 6.862368 37 H 4.426255 8.698373 11.378482 6.592640 7.268589 38 H 6.772886 10.779859 12.707286 8.000715 8.768751 39 H 7.115425 9.743031 9.808320 5.821794 7.442443 40 H 4.917059 7.367700 8.013008 3.652513 5.606013 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123935 43 H 7.343924 2.553641 4.504882 5.758809 5.451804 44 H 4.190513 2.293794 6.123856 3.357491 2.075344 45 H 3.522621 3.816731 6.768172 2.733659 2.039459 46 H 4.200985 4.644611 5.473586 2.608430 5.165200 47 H 3.440683 4.394341 6.573727 3.932241 5.958819 48 H 4.593708 3.480175 4.883788 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403501 0.000000 9 N 9.126025 11.192730 7.630128 0.000000 10 C 1.317273 1.358438 5.700443 9.874466 0.000000 11 C 2.201627 1.317294 5.650792 11.289903 2.085760 12 C 2.433803 3.601489 3.366869 10.030844 3.471661 13 C 3.305594 4.410699 2.974059 10.015589 4.294547 14 C 4.606058 5.896705 2.478267 10.049569 5.724235 15 C 5.736120 6.928355 3.180160 10.371223 6.777472 16 C 4.699856 6.424960 1.299644 8.886714 5.969726 17 C 6.021856 8.041752 2.302619 7.750646 7.334640 18 C 5.220224 7.349247 1.381459 6.858762 6.519139 19 C 8.196978 10.324635 6.490041 1.156965 9.031795 20 C 5.593674 7.829760 2.467054 5.385129 6.804543 21 C 6.492944 8.744613 3.729581 4.826003 7.658837 22 C 7.211424 9.455660 4.874439 3.504826 8.265106 23 C 7.140139 9.337829 5.087540 2.591577 8.097718 24 C 6.328357 8.482358 4.253384 3.507619 7.288504 25 C 5.503141 7.689347 2.874839 4.829183 6.601044 26 C 4.050942 4.386442 4.434769 11.359022 4.682194 27 C 4.430516 4.484120 5.200334 11.544814 4.808411 28 C 5.519358 5.071421 6.546353 12.862771 5.666719 29 C 6.209819 5.545577 7.213223 13.940843 6.346474 30 C 5.946012 5.462886 6.687083 13.797198 6.251082 31 C 4.933668 4.903659 5.360350 12.570274 5.468112 32 H 2.097515 2.150112 6.315006 9.560501 1.080776 33 H 3.230456 2.143937 6.154074 12.242256 3.145044 34 H 3.194351 4.962580 1.954998 8.166172 4.319757 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893226 8.935788 3.344482 7.700197 8.190631 37 H 6.857887 9.068026 4.065327 5.629714 8.050694 38 H 8.037390 10.262423 5.831537 3.484041 9.058665 39 H 6.591848 8.627276 4.893822 3.489341 7.429176 40 H 5.102091 7.179707 2.528534 5.643156 6.177365 41 H 4.216870 4.530037 4.953497 10.749830 4.598669 42 H 7.157490 6.272617 8.286140 14.944523 7.173650 43 H 6.738406 6.140214 7.440221 14.700187 7.020505 44 H 3.260411 3.963807 4.084830 10.963398 4.120342 45 H 2.509948 4.179080 2.754964 9.207400 3.738195 46 H 5.625042 6.938757 3.005943 9.654492 6.645535 47 H 6.629963 7.919566 3.470370 10.540770 7.734834 48 H 6.094970 6.952545 4.187811 11.337941 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806023 4.827238 3.916559 4.667307 18 C 6.670963 4.391139 4.280520 3.673819 4.351484 19 C 10.335342 8.959395 8.936857 8.923736 9.274894 20 C 7.370395 5.364963 5.292841 4.938518 5.488152 21 C 8.349564 6.398536 6.529771 6.144864 6.774797 22 C 9.219744 7.474816 7.595536 7.342150 7.890761 23 C 9.218238 7.666771 7.632422 7.541542 7.939996 24 C 8.339263 6.828855 6.607390 6.601066 6.881257 25 C 7.372541 5.635393 5.354634 5.241001 5.571256 26 C 3.312733 2.514789 1.525449 2.537097 3.000093 27 C 3.714731 3.580271 2.535294 3.621695 3.665542 28 C 4.381195 4.715812 3.805695 4.765107 4.657537 29 C 4.703035 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416998 4.641242 31 C 3.696647 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582472 4.881409 5.917499 34 H 4.338345 2.647762 1.931231 2.503916 3.102240 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154748 5.766995 5.886577 4.952447 5.664174 37 H 8.592946 6.547777 6.816097 6.306860 7.048660 38 H 10.053820 8.333394 8.555024 8.272103 8.869211 39 H 8.586254 7.286624 6.950383 7.077771 7.223746 40 H 6.827544 5.151477 4.641234 4.617597 4.798677 41 H 3.987651 3.823205 2.730369 3.865651 3.818622 42 H 5.533649 6.119654 5.429922 6.168926 6.062164 43 H 5.039565 5.061268 4.689257 5.087833 5.352308 44 H 2.734934 1.090096 2.183880 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731748 4.177413 46 H 6.054648 4.216481 2.778103 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308131 6.777410 27 C 4.880027 7.248862 6.573119 10.557994 7.394240 28 C 6.129724 8.535388 7.921594 11.895703 8.771852 29 C 6.575767 8.987858 8.559760 12.934509 9.560391 30 C 5.868089 8.212978 7.964357 12.740869 9.099208 31 C 4.528526 6.854999 6.612108 11.494061 7.768917 32 H 6.749543 7.925260 7.022350 8.811642 7.094447 33 H 5.745177 7.656564 7.228631 11.258663 8.076328 34 H 2.469006 4.220080 3.205842 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821475 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779342 4.020169 2.684688 4.592767 2.146740 41 H 4.903654 7.155055 6.305177 9.805955 6.940206 42 H 7.639349 10.053366 9.635628 13.953602 10.630649 43 H 6.506937 8.764959 8.657316 13.625822 9.867032 44 H 3.398061 5.168803 5.020379 9.876396 6.133999 45 H 2.560504 3.945785 3.543687 8.122133 4.482038 46 H 2.769921 4.798394 4.201923 8.595210 5.103477 47 H 2.685974 4.466559 4.389349 9.435888 5.581491 48 H 3.436685 5.699907 5.408051 10.257118 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042485 7.942123 6.732807 27 C 8.717604 9.627892 9.390108 8.176948 7.091266 28 C 10.097777 11.009913 10.750473 9.516771 8.453460 29 C 10.848436 11.859606 11.726862 10.548772 9.404953 30 C 10.320833 11.430484 11.459390 10.376044 9.145165 31 C 8.966042 10.097990 10.185430 9.152701 7.891694 32 H 7.855177 8.292091 8.021397 7.269284 6.775108 33 H 9.084520 10.038662 10.092007 9.194017 8.147673 34 H 5.126735 6.014302 5.856832 4.743238 3.560505 35 H 6.797682 8.066562 8.396305 7.543767 6.170799 36 H 2.929186 4.245963 5.260075 5.268889 4.273248 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078490 8.709050 7.443253 6.458470 42 H 11.925491 12.926102 12.765312 11.566972 10.444334 43 H 11.040961 12.202756 12.315646 11.279289 10.015950 44 H 7.088950 8.242585 8.555228 7.784563 6.554340 45 H 5.413280 6.510771 6.810492 6.097345 4.912094 46 H 6.457254 7.444840 7.323633 6.168253 4.937942 47 H 6.777350 7.933151 8.086314 7.122069 5.809963 48 H 7.837640 8.941638 8.944144 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649887 6.484465 7.252512 7.258341 33 H 3.142403 3.628094 4.034510 4.052577 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308602 8.324101 9.605187 10.027074 9.207995 37 H 8.336855 9.153575 10.518959 11.155269 10.503652 38 H 10.057955 10.648565 12.032167 12.851700 12.376182 39 H 8.168852 8.220426 9.508640 10.633638 10.601879 40 H 5.918533 6.160977 7.501511 8.502983 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319330 3.650756 4.733169 5.439838 5.223306 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673696 3.195868 3.932198 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949125 4.921886 0.000000 35 H 2.822890 7.125382 4.809196 3.502663 0.000000 36 H 7.853024 8.730492 8.587312 5.259501 5.208006 37 H 9.127641 8.313581 9.264191 5.654062 6.806382 38 H 11.028603 9.041872 10.877333 7.036118 8.933878 39 H 9.453481 7.321746 9.464041 5.025919 8.083235 40 H 7.140017 6.421466 7.561710 2.777088 5.630789 41 H 3.363077 5.298592 4.172495 3.177009 4.518752 42 H 3.383904 8.037446 4.816950 6.932152 6.048096 43 H 2.131886 8.047874 4.133100 6.555889 4.557092 44 H 2.787651 5.156052 2.701675 3.637422 2.575941 45 H 4.093569 4.586326 3.795191 2.552125 3.022846 46 H 4.244911 7.387753 6.231207 2.675522 3.059591 47 H 4.434740 8.578291 6.847061 3.910613 2.518631 48 H 3.076736 7.890721 5.746372 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829826 10.121389 7.384035 5.482507 42 H 11.088496 12.237660 13.923288 11.611191 9.522258 43 H 9.710563 11.139574 13.116403 11.558331 9.249060 44 H 6.064583 7.097571 9.047568 8.299453 6.114789 45 H 4.854281 5.511634 7.327043 6.669251 4.602859 46 H 5.806702 6.889494 8.470141 6.394099 4.056549 47 H 5.354188 6.961430 8.863244 7.540299 5.150455 48 H 6.693278 8.112033 9.929971 8.103315 5.716665 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491731 6.394766 6.057133 4.763915 4.402879 47 H 4.895606 6.878809 5.992308 4.923308 4.823438 48 H 3.557414 5.140402 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986640130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2788 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 1 cycles NFock= 1 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 -0.000000187 -0.000000523 -0.000000539 2 9 0.000000132 0.000000067 -0.000000064 3 9 0.000000651 0.000000811 0.000000314 4 8 0.000000221 0.000000179 0.000000043 5 7 -0.000000326 0.000000230 0.000000445 6 7 -0.000000208 0.000000031 0.000000443 7 7 -0.000000299 0.000000397 0.000000831 8 7 -0.000000046 -0.000000132 -0.000000171 9 7 -0.000000371 -0.000000347 0.000000018 10 6 -0.000000351 0.000000263 0.000000664 11 6 -0.000000340 0.000000223 0.000000642 12 6 -0.000000112 -0.000000022 0.000000126 13 6 -0.000000006 0.000000140 0.000000066 14 6 0.000000209 -0.000000010 -0.000000238 15 6 0.000000346 0.000000038 -0.000000384 16 6 0.000000039 -0.000000275 -0.000000304 17 6 -0.000000121 -0.000000612 -0.000000566 18 6 -0.000000111 -0.000000417 -0.000000259 19 6 -0.000000432 -0.000000352 -0.000000162 20 6 -0.000000225 -0.000000362 -0.000000375 21 6 -0.000000405 -0.000000667 -0.000000292 22 6 -0.000000432 -0.000000621 -0.000000251 23 6 -0.000000268 -0.000000391 -0.000000159 24 6 -0.000000153 -0.000000112 -0.000000085 25 6 0.000000025 -0.000000168 -0.000000125 26 6 0.000000283 0.000000264 0.000000078 27 6 0.000000389 0.000000438 0.000000194 28 6 0.000000464 0.000000665 0.000000338 29 6 0.000000513 0.000000617 0.000000180 30 6 0.000000365 0.000000438 0.000000153 31 6 0.000000191 0.000000276 0.000000051 32 1 -0.000000441 0.000000309 0.000000844 33 1 -0.000000188 0.000000337 0.000000559 34 1 0.000000081 0.000000067 0.000000025 35 1 0.000000119 -0.000000121 -0.000000268 36 1 -0.000000315 -0.000000736 -0.000000586 37 1 -0.000000502 -0.000000754 -0.000000353 38 1 -0.000000595 -0.000000725 -0.000000274 39 1 -0.000000025 -0.000000011 -0.000000025 40 1 0.000000084 -0.000000050 -0.000000107 41 1 0.000000379 0.000000518 0.000000231 42 1 0.000000595 0.000000748 0.000000280 43 1 0.000000344 0.000000381 0.000000095 44 1 -0.000000208 -0.000000075 0.000000153 45 1 -0.000000265 -0.000000153 0.000000095 46 1 0.000000485 0.000000114 -0.000000333 47 1 0.000000487 -0.000000064 -0.000000583 48 1 0.000000533 0.000000148 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000844 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000108 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 Trust test= 0.00D+00 RLast= 3.97D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.21265782D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11030 0.88970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 -0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 -0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.576795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928274 6.666311 2 9 0 -2.012119 10.806876 2.820639 3 9 0 2.347916 9.408346 -0.072985 4 8 0 1.087457 8.426217 4.446915 5 7 0 1.127614 11.186072 5.097252 6 7 0 2.117651 10.906746 5.974731 7 7 0 2.737440 12.579370 4.591091 8 7 0 -0.487013 7.382616 6.488844 9 7 0 3.761069 4.252792 12.000363 10 6 0 3.055623 11.765428 5.631097 11 6 0 1.519811 12.182363 4.282824 12 6 0 -0.105028 10.428594 5.106131 13 6 0 -0.056470 9.192652 4.168623 14 6 0 -1.346579 8.331815 4.367058 15 6 0 -1.353537 7.107232 3.441431 16 6 0 -1.470723 7.876729 5.798016 17 6 0 -2.190360 7.236002 8.031299 18 6 0 -0.870747 7.018994 7.765150 19 6 0 2.981804 4.724017 11.286738 20 6 0 0.123779 6.437850 8.684455 21 6 0 -0.112260 6.381120 10.061845 22 6 0 0.818495 5.818556 10.917108 23 6 0 2.013408 5.306776 10.403157 24 6 0 2.264234 5.366843 9.030217 25 6 0 1.324738 5.928585 8.182377 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168247 9.311368 1.951939 28 6 0 1.265851 9.754698 0.644579 29 6 0 0.293957 10.539148 0.050135 30 6 0 -0.818775 10.888944 0.804420 31 6 0 -0.913278 10.444067 2.109442 32 1 0 4.001407 11.812057 6.152052 33 1 0 0.892600 12.581570 3.498834 34 1 0 0.947411 8.008154 5.317030 35 1 0 -2.208152 8.960413 4.132010 36 1 0 -2.740283 7.011965 8.932397 37 1 0 -1.024523 6.795748 10.475516 38 1 0 0.629828 5.780401 11.983605 39 1 0 3.192065 4.971377 8.633560 40 1 0 1.514453 5.970924 7.117133 41 1 0 1.950685 8.702574 2.383668 42 1 0 0.410659 10.865270 -0.976102 43 1 0 -1.614030 11.500588 0.395486 44 1 0 -0.926978 11.085913 4.822163 45 1 0 -0.255356 10.104990 6.135542 46 1 0 -0.463347 6.500796 3.615251 47 1 0 -2.237224 6.493059 3.627212 48 1 0 -1.365152 7.414050 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654698 4.233165 4.794042 0.000000 5 N 5.467679 3.896753 5.601857 2.835728 0.000000 6 N 5.938929 5.197430 6.234829 3.090072 1.352097 7 N 7.652171 5.369781 5.653382 4.471231 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360026 9 N 9.344391 12.670954 13.203881 9.034393 10.132049 10 C 7.221321 5.873628 6.212345 4.052936 2.082753 11 C 6.630944 4.062570 5.230105 3.784506 1.345254 12 C 4.112751 3.000595 5.820746 2.422003 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701177 3.808737 5.598839 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265463 17 C 1.719293 6.319327 9.539101 5.000851 5.934698 18 C 2.540948 6.332375 8.803702 4.101893 5.336260 19 C 8.190420 11.559207 12.303986 8.004874 9.138157 20 C 3.986013 7.618056 9.511224 4.779019 6.035008 21 C 4.702219 8.696658 10.859620 6.095013 7.019404 22 C 6.074579 9.922123 11.662241 6.981091 7.923163 23 C 6.760693 10.195614 11.255413 6.787128 7.968901 24 C 6.291610 9.297312 9.960374 5.634823 7.115023 25 C 4.977279 7.980011 9.017019 4.499793 6.099018 26 C 5.267774 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156247 30 C 6.911642 2.344343 3.604156 4.792339 4.722830 31 C 5.598158 1.358265 4.058460 3.679462 3.693619 32 H 7.999974 6.947748 6.874805 4.781476 3.124603 33 H 6.828903 3.470861 4.994516 4.266589 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190602 35 H 2.841474 2.273224 6.216140 3.353442 4.124632 36 H 2.455448 7.230848 10.617407 6.063931 6.862371 37 H 4.426255 8.698369 11.378483 6.592641 7.268587 38 H 6.772886 10.779855 12.707288 8.000716 8.768747 39 H 7.115425 9.743030 9.808323 5.821794 7.442436 40 H 4.917060 7.367700 8.013010 3.652513 5.606008 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859229 4.504276 2.586739 5.984660 6.123934 43 H 7.343925 2.553641 4.504882 5.758809 5.451802 44 H 4.190515 2.293794 6.123858 3.357491 2.075344 45 H 3.522627 3.816732 6.768172 2.733658 2.039459 46 H 4.200983 4.644612 5.473585 2.608430 5.165201 47 H 3.440680 4.394343 6.573726 3.932241 5.958819 48 H 4.593706 3.480177 4.883786 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403500 0.000000 9 N 9.126017 11.192722 7.630128 0.000000 10 C 1.317273 1.358438 5.700442 9.874458 0.000000 11 C 2.201627 1.317294 5.650791 11.289896 2.085760 12 C 2.433803 3.601489 3.366866 10.030837 3.471661 13 C 3.305594 4.410699 2.974058 10.015587 4.294546 14 C 4.606059 5.896705 2.478267 10.049569 5.724236 15 C 5.736120 6.928355 3.180162 10.371227 6.777471 16 C 4.699858 6.424961 1.299644 8.886714 5.969727 17 C 6.021860 8.041755 2.302619 7.750646 7.334644 18 C 5.220225 7.349248 1.381459 6.858762 6.519141 19 C 8.196970 10.324629 6.490041 1.156965 9.031788 20 C 5.593672 7.829758 2.467054 5.385129 6.804542 21 C 6.492943 8.744612 3.729581 4.826003 7.658837 22 C 7.211420 9.455657 4.874439 3.504826 8.265104 23 C 7.140133 9.337824 5.087540 2.591577 8.097713 24 C 6.328350 8.482353 4.253385 3.507619 7.288498 25 C 5.503136 7.689343 2.874840 4.829183 6.601040 26 C 4.050940 4.386441 4.434768 11.359021 4.682192 27 C 4.430514 4.484120 5.200334 11.544815 4.808410 28 C 5.519356 5.071420 6.546353 12.862772 5.666716 29 C 6.209817 5.545574 7.213223 13.940843 6.346471 30 C 5.946009 5.462882 6.687083 13.797196 6.251079 31 C 4.933666 4.903656 5.360349 12.570272 5.468109 32 H 2.097515 2.150111 6.315006 9.560492 1.080776 33 H 3.230456 2.143937 6.154073 12.242249 3.145044 34 H 3.194350 4.962581 1.954999 8.166172 4.319757 35 H 5.088852 6.145444 3.317594 10.940946 6.150016 36 H 6.893231 8.935792 3.344482 7.700197 8.190636 37 H 6.857888 9.068026 4.065327 5.629714 8.050696 38 H 8.037388 10.262420 5.831537 3.484041 9.058663 39 H 6.591839 8.627270 4.893822 3.489341 7.429167 40 H 5.102085 7.179703 2.528535 5.643156 6.177360 41 H 4.216869 4.530038 4.953497 10.749832 4.598669 42 H 7.157487 6.272614 8.286140 14.944523 7.173646 43 H 6.738403 6.140209 7.440220 14.700185 7.020500 44 H 3.260411 3.963807 4.084826 10.963389 4.120342 45 H 2.509948 4.179080 2.754960 9.207390 3.738195 46 H 5.625042 6.938758 3.005945 9.654498 6.645535 47 H 6.629964 7.919566 3.470372 10.540777 7.734834 48 H 6.094969 6.952544 4.187812 11.337946 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230693 4.806024 4.827239 3.916559 4.667306 18 C 6.670963 4.391137 4.280519 3.673819 4.351485 19 C 10.335336 8.959388 8.936855 8.923736 9.274899 20 C 7.370392 5.364959 5.292840 4.938519 5.488154 21 C 8.349561 6.398532 6.529770 6.144864 6.774799 22 C 9.219740 7.474811 7.595534 7.342150 7.890764 23 C 9.218233 7.666765 7.632421 7.541543 7.940000 24 C 8.339258 6.828849 6.607389 6.601067 6.881261 25 C 7.372537 5.635388 5.354633 5.241002 5.571260 26 C 3.312732 2.514789 1.525449 2.537096 3.000093 27 C 3.714732 3.580272 2.535294 3.621695 3.665541 28 C 4.381196 4.715812 3.805695 4.765106 4.657537 29 C 4.703034 5.072919 4.347159 5.118545 5.098350 30 C 4.386480 4.384754 3.844005 4.416998 4.641243 31 C 3.696644 3.103812 2.557417 3.121889 3.619736 32 H 3.128811 4.457660 5.221268 6.625651 7.626157 33 H 1.080463 2.866002 3.582473 4.881409 5.917499 34 H 4.338346 2.647761 1.931231 2.503916 3.102240 35 H 4.929646 2.743647 2.164489 1.092105 2.154425 36 H 8.154750 5.766996 5.886577 4.952447 5.664173 37 H 8.592944 6.547773 6.816096 6.306859 7.048661 38 H 10.053816 8.333388 8.555022 8.272102 8.869214 39 H 8.586248 7.286617 6.950382 7.077773 7.223751 40 H 6.827540 5.151472 4.641233 4.617599 4.798682 41 H 3.987653 3.823206 2.730369 3.865650 3.818620 42 H 5.533647 6.119655 5.429922 6.168925 6.062164 43 H 5.039561 5.061268 4.689257 5.087833 5.352309 44 H 2.734934 1.090096 2.183881 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731749 4.177414 46 H 6.054649 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308130 6.777410 27 C 4.880026 7.248862 6.573119 10.557995 7.394240 28 C 6.129724 8.535388 7.921594 11.895704 8.771853 29 C 6.575767 8.987858 8.559760 12.934509 9.560391 30 C 5.868089 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749545 7.925266 7.022352 8.811635 7.094446 33 H 5.745177 7.656564 7.228630 11.258657 8.076325 34 H 2.469006 4.220081 3.205843 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821475 2.743573 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592767 2.146740 41 H 4.903654 7.155056 6.305178 9.805956 6.940207 42 H 7.639349 10.053366 9.635628 13.953602 10.630649 43 H 6.506937 8.764959 8.657316 13.625821 9.867031 44 H 3.398060 5.168802 5.020376 9.876387 6.133994 45 H 2.560505 3.945786 3.543684 8.122124 4.482032 46 H 2.769921 4.798394 4.201925 8.595216 5.103480 47 H 2.685974 4.466558 4.389351 9.435894 5.581495 48 H 3.436685 5.699906 5.408052 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082734 9.042484 7.942122 6.732807 27 C 8.717605 9.627893 9.390109 8.176949 7.091267 28 C 10.097778 11.009913 10.750474 9.516773 8.453461 29 C 10.848436 11.859605 11.726862 10.548773 9.404954 30 C 10.320831 11.430483 11.459389 10.376043 9.145165 31 C 8.966041 10.097988 10.185429 9.152700 7.891694 32 H 7.855178 8.292090 8.021392 7.269278 6.775103 33 H 9.084516 10.038657 10.092002 9.194012 8.147670 34 H 5.126735 6.014302 5.856832 4.743238 3.560505 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929186 4.245963 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078492 8.709052 7.443254 6.458471 42 H 11.925491 12.926101 12.765312 11.566973 10.444335 43 H 11.040959 12.202754 12.315645 11.279289 10.015950 44 H 7.088943 8.242577 8.555220 7.784556 6.554334 45 H 5.413275 6.510764 6.810484 6.097337 4.912086 46 H 6.457257 7.444843 7.323638 6.168259 4.937947 47 H 6.777352 7.933155 8.086320 7.122075 5.809968 48 H 7.837641 8.941640 8.944148 7.835783 6.553203 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656153 5.649884 6.484462 7.252508 7.258337 33 H 3.142404 3.628097 4.034513 4.052578 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041296 4.089310 36 H 7.308603 8.324101 9.605187 10.027074 9.207995 37 H 8.336855 9.153575 10.518959 11.155268 10.503650 38 H 10.057954 10.648565 12.032167 12.851700 12.376180 39 H 8.168851 8.220427 9.508641 10.633639 10.601880 40 H 5.918533 6.160978 7.501513 8.502984 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024023 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650756 4.733169 5.439839 5.223307 47 H 4.010573 4.727223 5.639674 5.964327 5.413313 48 H 2.673696 3.195867 3.932197 4.244264 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949125 4.921887 0.000000 35 H 2.822890 7.125382 4.809194 3.502664 0.000000 36 H 7.853024 8.730498 8.587312 5.259502 5.208006 37 H 9.127639 8.313584 9.264188 5.654063 6.806381 38 H 11.028601 9.041871 10.877328 7.036118 8.933877 39 H 9.453480 7.321736 9.464036 5.025918 8.083236 40 H 7.140017 6.421461 7.561707 2.777087 5.630790 41 H 3.363077 5.298591 4.172499 3.177010 4.518751 42 H 3.383904 8.037441 4.816950 6.932152 6.048095 43 H 2.131886 8.047870 4.133097 6.555889 4.557092 44 H 2.787653 5.156052 2.701675 3.637421 2.575941 45 H 4.093570 4.586326 3.795191 2.552123 3.022848 46 H 4.244912 7.387753 6.231208 2.675522 3.059591 47 H 4.434741 8.578291 6.847061 3.910613 2.518631 48 H 3.076737 7.890720 5.746372 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829827 10.121390 7.384037 5.482508 42 H 11.088496 12.237659 13.923287 11.611193 9.522260 43 H 9.710563 11.139571 13.116400 11.558331 9.249061 44 H 6.064582 7.097565 9.047561 8.299446 6.114784 45 H 4.854283 5.511630 7.327036 6.669242 4.602851 46 H 5.806701 6.889496 8.470145 6.394106 4.056555 47 H 5.354187 6.961431 8.863248 7.540305 5.150461 48 H 6.693277 8.112034 9.929974 8.103320 5.716669 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498830 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491729 6.394766 6.057134 4.763915 4.402878 47 H 4.895604 6.878809 5.992310 4.923308 4.823438 48 H 3.557412 5.140402 4.555964 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987576231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 -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 3539. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000199 -0.000000426 -0.000000523 2 9 0.000000116 0.000000027 -0.000000101 3 9 0.000000675 0.000000849 0.000000349 4 8 0.000000236 0.000000189 0.000000064 5 7 -0.000000282 0.000000156 0.000000420 6 7 -0.000000307 0.000000186 0.000000510 7 7 -0.000000256 0.000000334 0.000000767 8 7 -0.000000088 -0.000000266 -0.000000127 9 7 -0.000000360 -0.000000424 -0.000000007 10 6 -0.000000383 0.000000314 0.000000781 11 6 -0.000000310 0.000000150 0.000000574 12 6 -0.000000088 -0.000000008 0.000000126 13 6 -0.000000009 0.000000143 0.000000067 14 6 0.000000179 -0.000000051 -0.000000269 15 6 0.000000358 0.000000034 -0.000000390 16 6 0.000000053 -0.000000265 -0.000000299 17 6 -0.000000050 -0.000000555 -0.000000530 18 6 -0.000000059 -0.000000422 -0.000000309 19 6 -0.000000461 -0.000000291 -0.000000153 20 6 -0.000000225 -0.000000347 -0.000000421 21 6 -0.000000375 -0.000000573 -0.000000314 22 6 -0.000000398 -0.000000580 -0.000000228 23 6 -0.000000244 -0.000000418 -0.000000183 24 6 -0.000000206 -0.000000178 -0.000000109 25 6 -0.000000026 -0.000000219 -0.000000101 26 6 0.000000291 0.000000268 0.000000064 27 6 0.000000402 0.000000487 0.000000221 28 6 0.000000487 0.000000644 0.000000337 29 6 0.000000501 0.000000609 0.000000168 30 6 0.000000335 0.000000395 0.000000138 31 6 0.000000178 0.000000280 0.000000088 32 1 -0.000000449 0.000000335 0.000000869 33 1 -0.000000173 0.000000308 0.000000517 34 1 0.000000078 0.000000078 0.000000039 35 1 0.000000112 -0.000000120 -0.000000273 36 1 -0.000000322 -0.000000724 -0.000000570 37 1 -0.000000489 -0.000000716 -0.000000337 38 1 -0.000000585 -0.000000703 -0.000000262 39 1 -0.000000053 -0.000000048 -0.000000028 40 1 0.000000069 -0.000000075 -0.000000095 41 1 0.000000390 0.000000549 0.000000243 42 1 0.000000597 0.000000743 0.000000270 43 1 0.000000331 0.000000359 0.000000081 44 1 -0.000000203 -0.000000077 0.000000115 45 1 -0.000000293 -0.000000147 0.000000093 46 1 0.000000485 0.000000122 -0.000000332 47 1 0.000000490 -0.000000066 -0.000000578 48 1 0.000000531 0.000000140 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000044 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.37D-11 DEPred=-8.58D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.80246352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89813 0.10187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.872326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928295 6.666322 2 9 0 -2.012125 10.806865 2.820627 3 9 0 2.347925 9.408342 -0.072980 4 8 0 1.087459 8.426227 4.446922 5 7 0 1.127609 11.186083 5.097250 6 7 0 2.117640 10.906764 5.974737 7 7 0 2.737438 12.579377 4.591091 8 7 0 -0.487012 7.382621 6.488848 9 7 0 3.761064 4.252758 12.000349 10 6 0 3.055613 11.765443 5.631104 11 6 0 1.519811 12.182368 4.282817 12 6 0 -0.105033 10.428605 5.106125 13 6 0 -0.056471 9.192658 4.168624 14 6 0 -1.346578 8.331819 4.367062 15 6 0 -1.353533 7.107232 3.441440 16 6 0 -1.470720 7.876738 5.798022 17 6 0 -2.190354 7.236020 8.031308 18 6 0 -0.870743 7.019003 7.765156 19 6 0 2.981801 4.723992 11.286728 20 6 0 0.123781 6.437852 8.684457 21 6 0 -0.112258 6.381112 10.061847 22 6 0 0.818495 5.818540 10.917106 23 6 0 2.013407 5.306760 10.403151 24 6 0 2.264233 5.366836 9.030212 25 6 0 1.324739 5.928587 8.182375 26 6 0 0.058018 9.654068 2.719146 27 6 0 1.168251 9.311369 1.951942 28 6 0 1.265856 9.754692 0.644581 29 6 0 0.293959 10.539134 0.050130 30 6 0 -0.818777 10.888928 0.804411 31 6 0 -0.913280 10.444058 2.109435 32 1 0 4.001394 11.812077 6.152066 33 1 0 0.892605 12.581569 3.498821 34 1 0 0.947412 8.008165 5.317037 35 1 0 -2.208152 8.960414 4.132012 36 1 0 -2.740277 7.011989 8.932408 37 1 0 -1.024520 6.795739 10.475520 38 1 0 0.629828 5.780377 11.983602 39 1 0 3.192063 4.971371 8.633551 40 1 0 1.514454 5.970933 7.117132 41 1 0 1.950692 8.702582 2.383677 42 1 0 0.410660 10.865250 -0.976109 43 1 0 -1.614035 11.500565 0.395471 44 1 0 -0.926981 11.085923 4.822147 45 1 0 -0.255369 10.105007 6.135537 46 1 0 -0.463342 6.500799 3.615262 47 1 0 -2.237218 6.493058 3.627224 48 1 0 -1.365149 7.414046 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654695 4.233165 4.794041 0.000000 5 N 5.467669 3.896761 5.601857 2.835726 0.000000 6 N 5.938913 5.197437 6.234836 3.090073 1.352097 7 N 7.652160 5.369794 5.653383 4.471227 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360031 9 N 9.344392 12.670964 13.203874 9.034394 10.132071 10 C 7.221306 5.873638 6.212353 4.052935 2.082753 11 C 6.630937 4.062583 5.230102 3.784502 1.345253 12 C 4.112744 3.000596 5.820744 2.422004 1.446810 13 C 4.043139 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993371 5.875561 2.437176 3.847284 15 C 3.701182 3.808731 5.598843 2.951133 5.053196 16 C 1.736481 4.212320 7.169137 2.944773 4.265461 17 C 1.719293 6.319327 9.539101 5.000848 5.934692 18 C 2.540949 6.332378 8.803700 4.101891 5.336262 19 C 8.190420 11.559217 12.303979 8.004875 9.138177 20 C 3.986013 7.618062 9.511221 4.779018 6.035016 21 C 4.702220 8.696668 10.859619 6.095014 7.019418 22 C 6.074579 9.922135 11.662239 6.981093 7.923181 23 C 6.760693 10.195623 11.255407 6.787129 7.968919 24 C 6.291610 9.297316 9.960365 5.634822 7.115036 25 C 4.977279 7.980013 9.017011 4.499792 6.099027 26 C 5.267773 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587517 4.072764 1.343772 4.031680 4.679130 29 C 7.827367 3.614604 2.347897 4.942246 5.156252 30 C 6.911641 2.344343 3.604156 4.792339 4.722837 31 C 5.598157 1.358265 4.058460 3.679462 3.693625 32 H 7.999957 6.947758 6.874816 4.781476 3.124604 33 H 6.828899 3.470876 4.994505 4.266583 2.134850 34 H 4.147480 4.777409 5.742317 0.975443 3.190601 35 H 2.841473 2.273221 6.216143 3.353443 4.124632 36 H 2.455448 7.230848 10.617406 6.063928 6.862364 37 H 4.426256 8.698384 11.378485 6.592643 7.268602 38 H 6.772887 10.779870 12.707287 8.000718 8.768767 39 H 7.115425 9.743031 9.808311 5.821792 7.442449 40 H 4.917060 7.367696 8.012999 3.652508 5.606011 41 H 6.571879 4.508087 2.586707 2.253558 3.769446 42 H 8.859229 4.504276 2.586739 5.984660 6.123940 43 H 7.343923 2.553641 4.504882 5.758809 5.451810 44 H 4.190513 2.293794 6.123851 3.357491 2.075344 45 H 3.522612 3.816729 6.768172 2.733662 2.039459 46 H 4.200988 4.644607 5.473586 2.608431 5.165200 47 H 3.440688 4.394337 6.573730 3.932242 5.958819 48 H 4.593711 3.480170 4.883791 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403502 0.000000 9 N 9.126042 11.192744 7.630127 0.000000 10 C 1.317273 1.358438 5.700443 9.874481 0.000000 11 C 2.201627 1.317294 5.650795 11.289918 2.085760 12 C 2.433804 3.601489 3.366875 10.030859 3.471661 13 C 3.305595 4.410699 2.974061 10.015593 4.294547 14 C 4.606057 5.896705 2.478266 10.049568 5.724235 15 C 5.736120 6.928355 3.180156 10.371213 6.777472 16 C 4.699852 6.424958 1.299644 8.886713 5.969722 17 C 6.021848 8.041747 2.302618 7.750646 7.334632 18 C 5.220222 7.349246 1.381459 6.858762 6.519137 19 C 8.196992 10.324648 6.490040 1.156965 9.031808 20 C 5.593677 7.829763 2.467054 5.385129 6.804545 21 C 6.492952 8.744623 3.729582 4.826003 7.658845 22 C 7.211436 9.455672 4.874440 3.504826 8.265117 23 C 7.140151 9.337839 5.087540 2.591576 8.097729 24 C 6.328365 8.482362 4.253383 3.507619 7.288510 25 C 5.503145 7.689347 2.874838 4.829183 6.601045 26 C 4.050946 4.386445 4.434770 11.359025 4.682199 27 C 4.430520 4.484120 5.200334 11.544813 4.808415 28 C 5.519364 5.071424 6.546352 12.862769 5.666725 29 C 6.209826 5.545585 7.213223 13.940843 6.346483 30 C 5.946019 5.462895 6.687083 13.797200 6.251092 31 C 4.933674 4.903667 5.360351 12.570278 5.468120 32 H 2.097515 2.150112 6.315005 9.560517 1.080776 33 H 3.230456 2.143937 6.154078 12.242269 3.145044 34 H 3.194350 4.962577 1.954998 8.166174 4.319755 35 H 5.088850 6.145446 3.317595 10.940947 6.150016 36 H 6.893217 8.935782 3.344482 7.700198 8.190621 37 H 6.857896 9.068038 4.065329 5.629713 8.050703 38 H 8.037405 10.262438 5.831538 3.484041 9.058679 39 H 6.591856 8.627278 4.893820 3.489340 7.429181 40 H 5.102090 7.179701 2.528531 5.643155 6.177362 41 H 4.216872 4.530032 4.953496 10.749827 4.598669 42 H 7.157497 6.272626 8.286139 14.944522 7.173660 43 H 6.738413 6.140226 7.440221 14.700191 7.020515 44 H 3.260411 3.963806 4.084839 10.963416 4.120342 45 H 2.509949 4.179081 2.754972 9.207420 3.738196 46 H 5.625043 6.938756 3.005938 9.654480 6.645535 47 H 6.629963 7.919566 3.470365 10.540757 7.734833 48 H 6.094973 6.952548 4.187808 11.337932 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975877 2.527189 1.506703 2.481804 17 C 7.230689 4.806023 4.827237 3.916559 4.667307 18 C 6.670965 4.391144 4.280521 3.673819 4.351481 19 C 10.335355 8.959409 8.936860 8.923735 9.274885 20 C 7.370400 5.364972 5.292843 4.938518 5.488146 21 C 8.349575 6.398549 6.529776 6.144866 6.774792 22 C 9.219758 7.474831 7.595541 7.342151 7.890755 23 C 9.218249 7.666784 7.632426 7.541541 7.939988 24 C 8.339268 6.828864 6.607391 6.601064 6.881249 25 C 7.372543 5.635400 5.354634 5.240999 5.571249 26 C 3.312734 2.514788 1.525449 2.537097 3.000093 27 C 3.714729 3.580270 2.535294 3.621696 3.665544 28 C 4.381195 4.715811 3.805695 4.765107 4.657538 29 C 4.703039 5.072918 4.347159 5.118545 5.098349 30 C 4.386490 4.384754 3.844005 4.416998 4.641240 31 C 3.696653 3.103812 2.557417 3.121888 3.619733 32 H 3.128812 4.457660 5.221270 6.625650 7.626159 33 H 1.080463 2.866002 3.582471 4.881410 5.917499 34 H 4.338343 2.647764 1.931232 2.503915 3.102240 35 H 4.929649 2.743645 2.164489 1.092105 2.154425 36 H 8.154745 5.766994 5.886576 4.952447 5.664174 37 H 8.592960 6.547792 6.816104 6.306863 7.048657 38 H 10.053837 8.333411 8.555030 8.272104 8.869205 39 H 8.586256 7.286631 6.950382 7.077768 7.223737 40 H 6.827540 5.151478 4.641230 4.617593 4.798670 41 H 3.987644 3.823203 2.730369 3.865652 3.818626 42 H 5.533654 6.119654 5.429922 6.168925 6.062163 43 H 5.039574 5.061269 4.689256 5.087831 5.352304 44 H 2.734933 1.090096 2.183880 2.822810 4.232999 45 H 3.301403 1.089498 2.177311 2.731746 4.177412 46 H 6.054647 4.216481 2.778103 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418296 25 C 4.158729 3.753410 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767875 10.308133 6.777411 27 C 4.880027 7.248861 6.573119 10.557993 7.394239 28 C 6.129724 8.535388 7.921593 11.895701 8.771851 29 C 6.575767 8.987858 8.559759 12.934509 9.560391 30 C 5.868089 8.212978 7.964358 12.740871 9.099210 31 C 4.528525 6.854999 6.612109 11.494065 7.768918 32 H 6.749539 7.925250 7.022346 8.811656 7.094447 33 H 5.745178 7.656565 7.228635 11.258675 8.076334 34 H 2.469005 4.220077 3.205841 7.110678 3.805755 35 H 2.119847 4.263610 4.330991 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821477 2.743572 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670835 3.401869 39 H 6.182470 5.870413 4.631771 2.672967 3.401105 40 H 3.779340 4.020170 2.684688 4.592766 2.146740 41 H 4.903655 7.155055 6.305176 9.805951 6.940204 42 H 7.639349 10.053365 9.635628 13.953601 10.630648 43 H 6.506936 8.764959 8.657317 13.625826 9.867034 44 H 3.398065 5.168808 5.020388 9.876414 6.134012 45 H 2.560503 3.945783 3.543693 8.122153 4.482050 46 H 2.769921 4.798394 4.201920 8.595199 5.103470 47 H 2.685973 4.466559 4.389345 9.435875 5.581484 48 H 3.436685 5.699907 5.408048 10.257109 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040926 9.082739 9.042487 7.942121 6.732805 27 C 8.717606 9.627894 9.390107 8.176944 7.091262 28 C 10.097779 11.009914 10.750471 9.516767 8.453455 29 C 10.848439 11.859609 11.726862 10.548769 9.404949 30 C 10.320838 11.430490 11.459393 10.376042 9.145163 31 C 8.966048 10.097996 10.185434 9.152700 7.891693 32 H 7.855183 8.292101 8.021407 7.269290 6.775108 33 H 9.084533 10.038676 10.092018 9.194021 8.147675 34 H 5.126736 6.014304 5.856833 4.743238 3.560504 35 H 6.797685 8.066565 8.396305 7.543766 6.170798 36 H 2.929184 4.245962 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078490 8.709047 7.443248 6.458465 42 H 11.925494 12.926104 12.765311 11.566968 10.444330 43 H 11.040967 12.202762 12.315649 11.279288 10.015948 44 H 7.088968 8.242604 8.555245 7.784575 6.554349 45 H 5.413297 6.510790 6.810510 6.097360 4.912105 46 H 6.457247 7.444831 7.323623 6.168243 4.937933 47 H 6.777341 7.933141 8.086303 7.122058 5.809954 48 H 7.837635 8.941632 8.944137 7.835770 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656161 5.649892 6.484473 7.252523 7.258352 33 H 3.142402 3.628088 4.034506 4.052578 3.612992 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759143 4.034349 4.986159 5.041297 4.089310 36 H 7.308602 8.324100 9.605186 10.027074 9.207995 37 H 8.336862 9.153579 10.518964 11.155275 10.503661 38 H 10.057961 10.648568 12.032170 12.851705 12.376189 39 H 8.168848 8.220420 9.508632 10.633632 10.601875 40 H 5.918528 6.160970 7.501503 8.502975 8.335532 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972042 4.902323 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319329 3.650757 4.733169 5.439836 5.223302 47 H 4.010574 4.727226 5.639676 5.964327 5.413310 48 H 2.673696 3.195872 3.932200 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509099 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949123 4.921884 0.000000 35 H 2.822890 7.125382 4.809199 3.502663 0.000000 36 H 7.853024 8.730480 8.587312 5.259499 5.208006 37 H 9.127650 8.313586 9.264208 5.654064 6.806387 38 H 11.028612 9.041884 10.877352 7.036120 8.933881 39 H 9.453478 7.321751 9.464042 5.025918 8.083233 40 H 7.140012 6.421463 7.561705 2.777084 5.630785 41 H 3.363077 5.298594 4.172486 3.177009 4.518754 42 H 3.383904 8.037458 4.816951 6.932151 6.048097 43 H 2.131886 8.047886 4.133110 6.555889 4.557091 44 H 2.787649 5.156052 2.701675 3.637424 2.575941 45 H 4.093568 4.586327 3.795192 2.552130 3.022841 46 H 4.244908 7.387754 6.231205 2.675522 3.059591 47 H 4.434738 8.578291 6.847062 3.910612 2.518631 48 H 3.076733 7.890725 5.746373 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829828 10.121389 7.384028 5.482500 42 H 11.088496 12.237666 13.923292 11.611184 9.522250 43 H 9.710563 11.139583 13.116411 11.558327 9.249054 44 H 6.064588 7.097592 9.047591 8.299462 6.114792 45 H 4.854278 5.511652 7.327064 6.669264 4.602866 46 H 5.806703 6.889489 8.470132 6.394088 4.056541 47 H 5.354189 6.961423 8.863234 7.540287 5.150448 48 H 6.693278 8.112031 9.929966 8.103306 5.716658 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954642 4.498826 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491733 6.394763 6.057128 4.763915 4.402880 47 H 4.895610 6.878808 5.992305 4.923309 4.823436 48 H 3.557420 5.140401 4.555958 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984445872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000020 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 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000026 -0.000000579 -0.000000463 2 9 0.000000091 0.000000081 -0.000000048 3 9 0.000000653 0.000000829 0.000000350 4 8 0.000000155 0.000000237 0.000000075 5 7 -0.000000286 0.000000267 0.000000421 6 7 -0.000000272 -0.000000009 0.000000657 7 7 -0.000000374 0.000000423 0.000000872 8 7 0.000000023 -0.000000093 -0.000000433 9 7 -0.000000454 -0.000000284 -0.000000057 10 6 -0.000000421 0.000000268 0.000000517 11 6 -0.000000154 0.000000255 0.000000514 12 6 -0.000000235 -0.000000036 0.000000120 13 6 0.000000061 0.000000059 -0.000000007 14 6 0.000000213 0.000000010 -0.000000196 15 6 0.000000416 0.000000056 -0.000000360 16 6 0.000000023 -0.000000268 -0.000000355 17 6 -0.000000335 -0.000000611 -0.000000505 18 6 -0.000000271 -0.000000384 -0.000000210 19 6 -0.000000187 -0.000000516 0.000000036 20 6 -0.000000211 -0.000000407 -0.000000145 21 6 -0.000000372 -0.000000596 -0.000000255 22 6 -0.000000507 -0.000000497 -0.000000253 23 6 -0.000000376 -0.000000328 -0.000000094 24 6 -0.000000078 -0.000000229 -0.000000158 25 6 -0.000000073 -0.000000210 -0.000000246 26 6 0.000000235 0.000000268 0.000000123 27 6 0.000000390 0.000000452 0.000000168 28 6 0.000000425 0.000000696 0.000000250 29 6 0.000000532 0.000000612 0.000000249 30 6 0.000000406 0.000000424 0.000000113 31 6 0.000000239 0.000000258 -0.000000012 32 1 -0.000000465 0.000000292 0.000000843 33 1 -0.000000185 0.000000303 0.000000583 34 1 0.000000071 0.000000049 0.000000006 35 1 0.000000146 -0.000000139 -0.000000278 36 1 -0.000000272 -0.000000719 -0.000000609 37 1 -0.000000444 -0.000000719 -0.000000396 38 1 -0.000000544 -0.000000689 -0.000000275 39 1 0.000000002 -0.000000067 -0.000000038 40 1 0.000000055 -0.000000073 -0.000000176 41 1 0.000000384 0.000000484 0.000000233 42 1 0.000000600 0.000000745 0.000000300 43 1 0.000000365 0.000000382 0.000000094 44 1 -0.000000200 -0.000000073 0.000000194 45 1 -0.000000214 -0.000000134 0.000000127 46 1 0.000000476 0.000000118 -0.000000334 47 1 0.000000465 -0.000000077 -0.000000576 48 1 0.000000527 0.000000171 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000070 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= 4.32D-11 DEPred=-6.87D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.17834202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 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D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D109 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.901043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973653 7.928240 6.666293 2 9 0 -2.012113 10.806890 2.820656 3 9 0 2.347908 9.408359 -0.072991 4 8 0 1.087455 8.426201 4.446905 5 7 0 1.127619 11.186055 5.097259 6 7 0 2.117662 10.906721 5.974727 7 7 0 2.737440 12.579359 4.591100 8 7 0 -0.487015 7.382606 6.488836 9 7 0 3.761077 4.252845 12.000384 10 6 0 3.055631 11.765405 5.631094 11 6 0 1.519809 12.182354 4.282837 12 6 0 -0.105023 10.428575 5.106140 13 6 0 -0.056471 9.192642 4.168621 14 6 0 -1.346581 8.331806 4.367050 15 6 0 -1.353540 7.107230 3.441414 16 6 0 -1.470727 7.876712 5.798005 17 6 0 -2.190367 7.235972 8.031284 18 6 0 -0.870751 7.018979 7.765141 19 6 0 2.981810 4.724058 11.286753 20 6 0 0.123776 6.437848 8.684451 21 6 0 -0.112252 6.381152 10.061844 22 6 0 0.818505 5.818602 10.917113 23 6 0 2.013411 5.306801 10.403165 24 6 0 2.264226 5.366833 9.030222 25 6 0 1.324728 5.928562 8.182375 26 6 0 0.058016 9.654071 2.719149 27 6 0 1.168241 9.311369 1.951934 28 6 0 1.265846 9.754711 0.644579 29 6 0 0.293957 10.539175 0.050145 30 6 0 -0.818771 10.888970 0.804436 31 6 0 -0.913275 10.444081 2.109453 32 1 0 4.001419 11.812029 6.152042 33 1 0 0.892591 12.581568 3.498857 34 1 0 0.947409 8.008134 5.317018 35 1 0 -2.208153 8.960407 4.132005 36 1 0 -2.740292 7.011929 8.932380 37 1 0 -1.024508 6.795799 10.475510 38 1 0 0.629847 5.780475 11.983612 39 1 0 3.192051 4.971351 8.633567 40 1 0 1.514435 5.970876 7.117128 41 1 0 1.950676 8.702565 2.383656 42 1 0 0.410659 10.865306 -0.976089 43 1 0 -1.614023 11.500624 0.395508 44 1 0 -0.926976 11.085897 4.822186 45 1 0 -0.255341 10.104961 6.135549 46 1 0 -0.463353 6.500790 3.615232 47 1 0 -2.237229 6.493058 3.627190 48 1 0 -1.365152 7.414056 2.394241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654701 4.233165 4.794042 0.000000 5 N 5.467692 3.896742 5.601856 2.835730 0.000000 6 N 5.938948 5.197420 6.234822 3.090072 1.352096 7 N 7.652183 5.369764 5.653381 4.471237 2.188382 8 N 2.551974 5.244730 7.429538 2.781641 4.360018 9 N 9.344390 12.670937 13.203891 9.034390 10.132011 10 C 7.221339 5.873614 6.212336 4.052937 2.082752 11 C 6.630954 4.062554 5.230109 3.784512 1.345254 12 C 4.112760 3.000592 5.820748 2.422003 1.446810 13 C 4.043146 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993377 5.875557 2.437174 3.847285 15 C 3.701171 3.808746 5.598835 2.951128 5.053196 16 C 1.736481 4.212321 7.169136 2.944775 4.265465 17 C 1.719293 6.319325 9.539102 5.000853 5.934702 18 C 2.540948 6.332370 8.803704 4.101893 5.336253 19 C 8.190419 11.559191 12.303995 8.004871 9.138122 20 C 3.986012 7.618047 9.511229 4.779018 6.034991 21 C 4.702218 8.696633 10.859615 6.095003 7.019364 22 C 6.074578 9.922098 11.662239 6.981081 7.923118 23 C 6.760691 10.195600 11.255421 6.787126 7.968870 24 C 6.291608 9.297311 9.960392 5.634830 7.115013 25 C 4.977277 7.980014 9.017037 4.499804 6.099018 26 C 5.267776 2.371651 3.619395 2.356385 3.024307 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679125 29 C 7.827367 3.614604 2.347897 4.942247 5.156239 30 C 6.911644 2.344343 3.604157 4.792339 4.722819 31 C 5.598161 1.358265 4.058460 3.679462 3.693610 32 H 7.999994 6.947734 6.874792 4.781476 3.124603 33 H 6.828906 3.470842 4.994527 4.266596 2.134850 34 H 4.147488 4.777408 5.742319 0.975443 3.190603 35 H 2.841475 2.273228 6.216135 3.353441 4.124632 36 H 2.455449 7.230847 10.617408 6.063934 6.862376 37 H 4.426253 8.698334 11.378468 6.592623 7.268534 38 H 6.772886 10.779822 12.707279 8.000701 8.768690 39 H 7.115424 9.743037 9.808351 5.821808 7.442439 40 H 4.917057 7.367716 8.013038 3.652537 5.606032 41 H 6.571878 4.508087 2.586706 2.253559 3.769455 42 H 8.859229 4.504276 2.586739 5.984660 6.123926 43 H 7.343928 2.553641 4.504882 5.758809 5.451790 44 H 4.190515 2.293794 6.123868 3.357491 2.075345 45 H 3.522644 3.816735 6.768170 2.733652 2.039458 46 H 4.200976 4.644621 5.473585 2.608428 5.165201 47 H 3.440671 4.394351 6.573720 3.932239 5.958819 48 H 4.593701 3.480189 4.883778 3.354571 5.267655 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403495 0.000000 9 N 9.125975 11.192683 7.630128 0.000000 10 C 1.317273 1.358438 5.700438 9.874415 0.000000 11 C 2.201627 1.317294 5.650783 11.289859 2.085759 12 C 2.433803 3.601490 3.366853 10.030801 3.471660 13 C 3.305592 4.410700 2.974054 10.015577 4.294545 14 C 4.606060 5.896705 2.478268 10.049571 5.724236 15 C 5.736118 6.928354 3.180169 10.371248 6.777469 16 C 4.699864 6.424965 1.299645 8.886714 5.969733 17 C 6.021872 8.041761 2.302619 7.750645 7.334656 18 C 5.220223 7.349244 1.381459 6.858762 6.519140 19 C 8.196932 10.324594 6.490041 1.156965 9.031750 20 C 5.593657 7.829745 2.467054 5.385129 6.804530 21 C 6.492904 8.744572 3.729577 4.826003 7.658799 22 C 7.211375 9.455611 4.874436 3.504826 8.265059 23 C 7.140100 9.337795 5.087540 2.591577 8.097682 24 C 6.328339 8.482350 4.253388 3.507620 7.288492 25 C 5.503137 7.689350 2.874845 4.829184 6.601045 26 C 4.050934 4.386436 4.434767 11.359015 4.682184 27 C 4.430509 4.484120 5.200335 11.544817 4.808404 28 C 5.519347 5.071415 6.546354 12.862776 5.666705 29 C 6.209804 5.545559 7.213223 13.940842 6.346454 30 C 5.945996 5.462863 6.687082 13.797189 6.251060 31 C 4.933656 4.903641 5.360347 12.570262 5.468095 32 H 2.097514 2.150111 6.315004 9.560447 1.080776 33 H 3.230456 2.143937 6.154064 12.242214 3.145043 34 H 3.194351 4.962586 1.954998 8.166168 4.319760 35 H 5.088854 6.145442 3.317593 10.940943 6.150016 36 H 6.893245 8.935800 3.344482 7.700194 8.190650 37 H 6.857839 9.067971 4.065318 5.629714 8.050645 38 H 8.037331 10.262358 5.831532 3.484040 9.058604 39 H 6.591840 8.627281 4.893828 3.489341 7.429174 40 H 5.102110 7.179736 2.528544 5.643157 6.177391 41 H 4.216869 4.530048 4.953498 10.749838 4.598671 42 H 7.157473 6.272597 8.286141 14.944524 7.173627 43 H 6.738389 6.140186 7.440219 14.700175 7.020479 44 H 3.260411 3.963808 4.084807 10.963346 4.120342 45 H 2.509945 4.179079 2.754941 9.207343 3.738193 46 H 5.625041 6.938760 3.005955 9.654525 6.645534 47 H 6.629965 7.919565 3.470384 10.540807 7.734833 48 H 6.094964 6.952539 4.187818 11.337965 6.996769 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552041 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892454 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975875 2.527189 1.506703 2.481805 17 C 7.230695 4.806022 4.827239 3.916559 4.667307 18 C 6.670956 4.391124 4.280516 3.673819 4.351492 19 C 10.335302 8.959354 8.936845 8.923738 9.274918 20 C 7.370377 5.364938 5.292835 4.938520 5.488166 21 C 8.349520 6.398491 6.529753 6.144859 6.774812 22 C 9.219695 7.474769 7.595517 7.342147 7.890780 23 C 9.218204 7.666734 7.632412 7.541544 7.940017 24 C 8.339253 6.828835 6.607391 6.601073 6.881278 25 C 7.372541 5.635382 5.354639 5.241009 5.571274 26 C 3.312729 2.514790 1.525448 2.537096 3.000093 27 C 3.714735 3.580274 2.535294 3.621693 3.665537 28 C 4.381195 4.715814 3.805695 4.765105 4.657535 29 C 4.703024 5.072919 4.347159 5.118546 5.098353 30 C 4.386465 4.384753 3.844005 4.417001 4.641250 31 C 3.696632 3.103811 2.557417 3.121891 3.619742 32 H 3.128811 4.457659 5.221266 6.625652 7.626155 33 H 1.080463 2.866003 3.582474 4.881407 5.917498 34 H 4.338350 2.647757 1.931231 2.503916 3.102239 35 H 4.929644 2.743649 2.164488 1.092104 2.154425 36 H 8.154753 5.766995 5.886578 4.952448 5.664174 37 H 8.592888 6.547721 6.816070 6.306848 7.048671 38 H 10.053756 8.333336 8.554999 8.272096 8.869230 39 H 8.586256 7.286613 6.950391 7.077782 7.223768 40 H 6.827569 5.151485 4.641252 4.617611 4.798693 41 H 3.987664 3.823210 2.730369 3.865646 3.818612 42 H 5.533636 6.119654 5.429922 6.168926 6.062168 43 H 5.039542 5.061267 4.689257 5.087836 5.352318 44 H 2.734935 1.090096 2.183882 2.822806 4.232999 45 H 3.301403 1.089498 2.177311 2.731753 4.177415 46 H 6.054651 4.216480 2.778104 2.167474 1.091061 47 H 6.849328 4.714011 3.512351 2.172934 1.092074 48 H 5.884425 4.246134 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228169 0.000000 21 C 4.718313 3.028606 2.501398 3.717470 1.398619 22 C 5.973413 4.403437 3.772190 2.452458 2.418862 23 C 6.320692 5.198006 4.267214 1.434613 2.793558 24 C 5.540450 4.933048 3.762725 2.453573 2.418296 25 C 4.158735 3.753404 2.486608 3.719397 1.397761 26 C 3.869808 6.254695 5.767872 10.308125 6.777407 27 C 4.880026 7.248863 6.573120 10.557996 7.394241 28 C 6.129724 8.535389 7.921595 11.895708 8.771855 29 C 6.575767 8.987858 8.559760 12.934508 9.560391 30 C 5.868090 8.212978 7.964355 12.740861 9.099204 31 C 4.528526 6.854999 6.612105 11.494050 7.768910 32 H 6.749552 7.925281 7.022354 8.811595 7.094437 33 H 5.745174 7.656561 7.228620 11.258625 8.076308 34 H 2.469008 4.220085 3.205844 7.110673 3.805755 35 H 2.119847 4.263610 4.330989 9.801673 5.703154 36 H 3.490552 1.079160 2.204015 6.596959 2.931539 37 H 4.821467 2.743579 2.723886 4.582664 2.157448 38 H 6.860638 5.068824 4.645556 2.670835 3.401869 39 H 6.182477 5.870407 4.631771 2.672967 3.401105 40 H 3.779350 4.020162 2.684688 4.592767 2.146740 41 H 4.903653 7.155057 6.305180 9.805962 6.940211 42 H 7.639349 10.053366 9.635629 13.953603 10.630650 43 H 6.506938 8.764959 8.657313 13.625812 9.867027 44 H 3.398052 5.168790 5.020355 9.876347 6.133965 45 H 2.560507 3.945787 3.543668 8.122079 4.482002 46 H 2.769921 4.798394 4.201933 8.595241 5.103495 47 H 2.685975 4.466561 4.389362 9.435923 5.581513 48 H 3.436685 5.699908 5.408057 10.257140 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040906 9.082719 9.042479 7.942129 6.732817 27 C 8.717595 9.627885 9.390110 8.176961 7.091281 28 C 10.097769 11.009906 10.750477 9.516787 8.453476 29 C 10.848423 11.859594 11.726862 10.548785 9.404967 30 C 10.320814 11.430466 11.459384 10.376051 9.145175 31 C 8.966022 10.097970 10.185420 9.152704 7.891701 32 H 7.855143 8.292046 8.021360 7.269272 6.775110 33 H 9.084474 10.038612 10.091974 9.194008 8.147673 34 H 5.126726 6.014294 5.856829 4.743243 3.560514 35 H 6.797673 8.066554 8.396302 7.543771 6.170805 36 H 2.929191 4.245966 5.260072 5.268881 4.273239 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282464 9.078488 8.709057 7.443269 6.458487 42 H 11.925479 12.926091 12.765313 11.566986 10.444349 43 H 11.040940 12.202735 12.315637 11.279295 10.015959 44 H 7.088893 8.242526 8.555182 7.784537 6.554322 45 H 5.413226 6.510712 6.810442 6.097311 4.912069 46 H 6.457275 7.444865 7.323661 6.168279 4.937963 47 H 6.777377 7.933183 8.086346 7.122095 5.809984 48 H 7.837652 8.941654 8.944164 7.835799 6.553216 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656144 5.649876 6.484448 7.252488 7.258317 33 H 3.142403 3.628106 4.034519 4.052573 3.612970 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759140 4.034342 4.986154 5.041294 4.089310 36 H 7.308603 8.324102 9.605188 10.027075 9.207995 37 H 8.336829 9.153556 10.518940 11.155244 10.503622 38 H 10.057933 10.648551 12.032154 12.851680 12.376155 39 H 8.168866 8.220448 9.508665 10.633661 10.601896 40 H 5.918556 6.161004 7.501540 8.503010 8.335562 41 H 2.144780 1.081309 2.144852 3.400460 3.865765 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728205 3.972056 4.902339 4.956002 4.024029 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319333 3.650755 4.733171 5.439845 5.223315 47 H 4.010573 4.727218 5.639671 5.964329 5.413318 48 H 2.673694 3.195859 3.932192 4.244267 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509073 0.000000 33 H 3.124171 4.158893 0.000000 34 H 4.436717 4.949127 4.921891 0.000000 35 H 2.822890 7.125383 4.809188 3.502664 0.000000 36 H 7.853024 8.730516 8.587310 5.259506 5.208007 37 H 9.127609 8.313537 9.264129 5.654048 6.806365 38 H 11.028575 9.041812 10.877269 7.036106 8.933866 39 H 9.453493 7.321743 9.464046 5.025929 8.083244 40 H 7.140039 6.421492 7.561735 2.777109 5.630801 41 H 3.363077 5.298590 4.172515 3.177010 4.518746 42 H 3.383904 8.037418 4.816944 6.932152 6.048094 43 H 2.131886 8.047847 4.133077 6.555889 4.557093 44 H 2.787657 5.156052 2.701677 3.637417 2.575940 45 H 4.093572 4.586324 3.795191 2.552114 3.022858 46 H 4.244920 7.387751 6.231211 2.675522 3.059591 47 H 4.434745 8.578291 6.847058 3.910614 2.518630 48 H 3.076744 7.890711 5.746370 3.774056 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317731 0.000000 38 H 4.710025 2.458078 0.000000 39 H 6.280600 4.949823 4.294459 0.000000 40 H 4.741479 4.290158 4.949890 2.472455 0.000000 41 H 8.230991 8.829813 10.121382 7.384061 5.482536 42 H 11.088497 12.237636 13.923269 11.611216 9.522287 43 H 9.710563 11.139540 13.116372 11.558346 9.249083 44 H 6.064571 7.097501 9.047498 8.299438 6.114792 45 H 4.854286 5.511573 7.326976 6.669224 4.602854 46 H 5.806701 6.889510 8.470167 6.394126 4.056567 47 H 5.354189 6.961454 8.863278 7.540324 5.150469 48 H 6.693278 8.112040 9.929987 8.103338 5.716682 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461792 5.954655 4.498834 0.000000 45 H 4.572738 7.183111 6.061515 1.771511 0.000000 46 H 3.491723 6.394773 6.057145 4.763915 4.402876 47 H 4.895595 6.878811 5.992318 4.923307 4.823442 48 H 3.557398 5.140405 4.555976 4.423724 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4993953063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000065 -0.000008 0.000004 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 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2410 2233. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000260 -0.000000422 -0.000000500 2 9 0.000000043 0.000000018 -0.000000067 3 9 0.000000662 0.000000830 0.000000328 4 8 0.000000365 0.000000017 0.000000089 5 7 -0.000000611 0.000000171 0.000000272 6 7 -0.000000007 0.000000211 0.000000268 7 7 -0.000000154 -0.000000011 0.000000584 8 7 -0.000000115 -0.000000205 -0.000000309 9 7 -0.000000450 -0.000000384 -0.000000106 10 6 -0.000000154 0.000000565 0.000001212 11 6 -0.000000615 0.000000228 0.000000739 12 6 -0.000000056 -0.000000024 0.000000034 13 6 -0.000000047 0.000000223 0.000000351 14 6 0.000000191 -0.000000069 -0.000000286 15 6 0.000000215 -0.000000001 -0.000000411 16 6 0.000000037 -0.000000220 -0.000000168 17 6 -0.000000154 -0.000000371 -0.000000551 18 6 -0.000000052 -0.000000524 -0.000000297 19 6 -0.000000387 -0.000000317 -0.000000067 20 6 -0.000000178 -0.000000355 -0.000000434 21 6 -0.000000386 -0.000000615 -0.000000205 22 6 -0.000000549 -0.000000519 -0.000000270 23 6 -0.000000175 -0.000000472 -0.000000134 24 6 -0.000000261 -0.000000107 -0.000000205 25 6 0.000000131 -0.000000229 -0.000000161 26 6 0.000000278 0.000000249 0.000000105 27 6 0.000000461 0.000000445 0.000000234 28 6 0.000000447 0.000000695 0.000000364 29 6 0.000000476 0.000000579 0.000000112 30 6 0.000000370 0.000000392 0.000000129 31 6 0.000000258 0.000000302 0.000000025 32 1 -0.000000402 0.000000354 0.000000889 33 1 -0.000000138 0.000000329 0.000000525 34 1 0.000000147 0.000000216 -0.000000042 35 1 0.000000041 -0.000000109 -0.000000236 36 1 -0.000000331 -0.000000746 -0.000000603 37 1 -0.000000476 -0.000000777 -0.000000303 38 1 -0.000000612 -0.000000728 -0.000000228 39 1 0.000000018 -0.000000063 -0.000000060 40 1 0.000000109 -0.000000094 -0.000000053 41 1 0.000000387 0.000000594 0.000000283 42 1 0.000000593 0.000000742 0.000000305 43 1 0.000000296 0.000000367 0.000000098 44 1 -0.000000123 -0.000000114 0.000000045 45 1 -0.000000412 -0.000000186 0.000000039 46 1 0.000000514 0.000000123 -0.000000337 47 1 0.000000521 -0.000000068 -0.000000594 48 1 0.000000544 0.000000081 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000094 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= -2.46D-11 DEPred=-2.90D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.52329229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36280 0.63720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 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1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 -0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 -0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 -0.00000 0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 -0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 -0.00000 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-2.97946 -0.00000 0.00000 -0.00000 0.00000 -2.97946 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 -0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00000 0.00000 -3.11111 D13 0.03752 -0.00000 -0.00000 0.00000 0.00000 0.03752 D14 -1.57937 -0.00000 -0.00000 0.00000 0.00000 -1.57937 D15 2.56105 0.00000 0.00000 0.00000 0.00000 2.56105 D16 0.51957 -0.00000 0.00000 0.00000 0.00000 0.51957 D17 1.52508 -0.00000 -0.00000 0.00000 -0.00000 1.52508 D18 -0.61769 0.00000 0.00000 0.00000 0.00000 -0.61769 D19 -2.65917 -0.00000 0.00000 0.00000 0.00000 -2.65917 D20 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D24 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00293 D25 3.13719 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.984282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928260 6.666304 2 9 0 -2.012115 10.806884 2.820647 3 9 0 2.347910 9.408346 -0.072989 4 8 0 1.087455 8.426208 4.446910 5 7 0 1.127619 11.186063 5.097255 6 7 0 2.117660 10.906731 5.974727 7 7 0 2.737445 12.579359 4.591092 8 7 0 -0.487016 7.382613 6.488841 9 7 0 3.761075 4.252821 12.000372 10 6 0 3.055632 11.765412 5.631092 11 6 0 1.519813 12.182357 4.282829 12 6 0 -0.105024 10.428586 5.106135 13 6 0 -0.056471 9.192648 4.168622 14 6 0 -1.346581 8.331813 4.367056 15 6 0 -1.353542 7.107232 3.441425 16 6 0 -1.470726 7.876723 5.798012 17 6 0 -2.190365 7.235989 8.031293 18 6 0 -0.870750 7.018988 7.765147 19 6 0 2.981809 4.724039 11.286745 20 6 0 0.123776 6.437850 8.684453 21 6 0 -0.112264 6.381119 10.061843 22 6 0 0.818492 5.818562 10.917109 23 6 0 2.013410 5.306790 10.403161 24 6 0 2.264238 5.366857 9.030221 25 6 0 1.324740 5.928592 8.182378 26 6 0 0.058016 9.654069 2.719148 27 6 0 1.168243 9.311366 1.951937 28 6 0 1.265848 9.754701 0.644579 29 6 0 0.293957 10.539158 0.050139 30 6 0 -0.818773 10.888956 0.804427 31 6 0 -0.913276 10.444074 2.109447 32 1 0 4.001419 11.812036 6.152042 33 1 0 0.892599 12.581569 3.498845 34 1 0 0.947410 8.008145 5.317025 35 1 0 -2.208153 8.960414 4.132009 36 1 0 -2.740289 7.011950 8.932390 37 1 0 -1.024531 6.795741 10.475511 38 1 0 0.629823 5.780407 11.983605 39 1 0 3.192073 4.971398 8.633566 40 1 0 1.514457 5.970932 7.117135 41 1 0 1.950679 8.702566 2.383662 42 1 0 0.410658 10.865284 -0.976097 43 1 0 -1.614026 11.500606 0.395496 44 1 0 -0.926975 11.085907 4.822173 45 1 0 -0.255349 10.104977 6.135545 46 1 0 -0.463354 6.500794 3.615243 47 1 0 -2.237230 6.493061 3.627205 48 1 0 -1.365157 7.414053 2.394250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654700 4.233165 4.794041 0.000000 5 N 5.467687 3.896748 5.601858 2.835729 0.000000 6 N 5.938939 5.197426 6.234824 3.090070 1.352097 7 N 7.652178 5.369773 5.653380 4.471232 2.188382 8 N 2.551974 5.244732 7.429537 2.781642 4.360022 9 N 9.344392 12.670945 13.203883 9.034390 10.132027 10 C 7.221331 5.873622 6.212340 4.052935 2.082753 11 C 6.630950 4.062563 5.230108 3.784509 1.345253 12 C 4.112757 3.000593 5.820747 2.422003 1.446810 13 C 4.043145 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993375 5.875559 2.437175 3.847285 15 C 3.701173 3.808741 5.598837 2.951130 5.053196 16 C 1.736481 4.212321 7.169136 2.944775 4.265464 17 C 1.719293 6.319327 9.539102 5.000852 5.934701 18 C 2.540948 6.332373 8.803703 4.101894 5.336257 19 C 8.190420 11.559199 12.303987 8.004871 9.138137 20 C 3.986013 7.618052 9.511226 4.779018 6.035000 21 C 4.702219 8.696652 10.859622 6.095014 7.019398 22 C 6.074578 9.922116 11.662243 6.981091 7.923151 23 C 6.760693 10.195607 11.255415 6.787126 7.968884 24 C 6.291610 9.297307 9.960375 5.634819 7.115004 25 C 4.977280 7.980007 9.017020 4.499790 6.099004 26 C 5.267776 2.371651 3.619395 2.356385 3.024309 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031680 4.679127 29 C 7.827368 3.614604 2.347897 4.942246 5.156244 30 C 6.911643 2.344343 3.604156 4.792339 4.722825 31 C 5.598160 1.358265 4.058460 3.679462 3.693615 32 H 7.999986 6.947742 6.874796 4.781473 3.124604 33 H 6.828906 3.470853 4.994525 4.266594 2.134850 34 H 4.147487 4.777409 5.742318 0.975443 3.190602 35 H 2.841474 2.273226 6.216138 3.353442 4.124632 36 H 2.455448 7.230848 10.617407 6.063933 6.862375 37 H 4.426254 8.698365 11.378485 6.592643 7.268585 38 H 6.772886 10.779848 12.707290 8.000716 8.768736 39 H 7.115426 9.743024 9.808324 5.821788 7.442415 40 H 4.917061 7.367697 8.013011 3.652508 5.605992 41 H 6.571879 4.508087 2.586707 2.253558 3.769452 42 H 8.859229 4.504276 2.586739 5.984660 6.123931 43 H 7.343927 2.553641 4.504882 5.758809 5.451797 44 H 4.190517 2.293794 6.123862 3.357491 2.075344 45 H 3.522636 3.816733 6.768171 2.733656 2.039459 46 H 4.200979 4.644616 5.473583 2.608429 5.165200 47 H 3.440674 4.394347 6.573723 3.932240 5.958819 48 H 4.593703 3.480183 4.883783 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403497 0.000000 9 N 9.125992 11.192699 7.630128 0.000000 10 C 1.317273 1.358438 5.700439 9.874432 0.000000 11 C 2.201627 1.317294 5.650787 11.289875 2.085760 12 C 2.433803 3.601489 3.366860 10.030818 3.471661 13 C 3.305592 4.410699 2.974056 10.015581 4.294545 14 C 4.606059 5.896704 2.478267 10.049570 5.724235 15 C 5.736118 6.928354 3.180165 10.371237 6.777469 16 C 4.699860 6.424963 1.299644 8.886714 5.969730 17 C 6.021867 8.041760 2.302619 7.750647 7.334651 18 C 5.220225 7.349247 1.381460 6.858762 6.519141 19 C 8.196948 10.324608 6.490041 1.156965 9.031765 20 C 5.593665 7.829752 2.467054 5.385129 6.804536 21 C 6.492939 8.744607 3.729581 4.826003 7.658834 22 C 7.211410 9.455646 4.874439 3.504826 8.265095 23 C 7.140114 9.337807 5.087540 2.591577 8.097695 24 C 6.328328 8.482333 4.253385 3.507620 7.288476 25 C 5.503118 7.689329 2.874840 4.829184 6.601023 26 C 4.050937 4.386438 4.434768 11.359017 4.682188 27 C 4.430510 4.484118 5.200334 11.544814 4.808405 28 C 5.519351 5.071416 6.546353 12.862772 5.666710 29 C 6.209810 5.545567 7.213223 13.940840 6.346462 30 C 5.946003 5.462872 6.687082 13.797191 6.251070 31 C 4.933661 4.903649 5.360348 12.570266 5.468102 32 H 2.097515 2.150111 6.315004 9.560464 1.080776 33 H 3.230456 2.143937 6.154069 12.242229 3.145044 34 H 3.194348 4.962581 1.954999 8.166168 4.319756 35 H 5.088852 6.145443 3.317593 10.940944 6.150016 36 H 6.893240 8.935798 3.344482 7.700198 8.190645 37 H 6.857891 9.068026 4.065326 5.629713 8.050699 38 H 8.037380 10.262411 5.831537 3.484041 9.058656 39 H 6.591811 8.627245 4.893822 3.489341 7.429138 40 H 5.102064 7.179687 2.528535 5.643156 6.177341 41 H 4.216867 4.530041 4.953497 10.749832 4.598667 42 H 7.157480 6.272605 8.286140 14.944521 7.173636 43 H 6.738396 6.140198 7.440220 14.700179 7.020490 44 H 3.260412 3.963807 4.084817 10.963368 4.120343 45 H 2.509949 4.179081 2.754951 9.207367 3.738195 46 H 5.625040 6.938757 3.005950 9.654511 6.645532 47 H 6.629963 7.919565 3.470377 10.540791 7.734833 48 H 6.094967 6.952542 4.187815 11.337955 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975876 2.527189 1.506703 2.481804 17 C 7.230695 4.806024 4.827239 3.916559 4.667305 18 C 6.670960 4.391132 4.280518 3.673819 4.351488 19 C 10.335316 8.959371 8.936849 8.923737 9.274908 20 C 7.370385 5.364950 5.292838 4.938519 5.488159 21 C 8.349554 6.398523 6.529768 6.144864 6.774803 22 C 9.219729 7.474799 7.595531 7.342150 7.890770 23 C 9.218217 7.666749 7.632416 7.541543 7.940008 24 C 8.339241 6.828833 6.607383 6.601068 6.881271 25 C 7.372524 5.635374 5.354628 5.241003 5.571269 26 C 3.312731 2.514789 1.525449 2.537096 3.000093 27 C 3.714734 3.580273 2.535294 3.621694 3.665540 28 C 4.381196 4.715813 3.805695 4.765105 4.657536 29 C 4.703030 5.072919 4.347159 5.118546 5.098352 30 C 4.386473 4.384754 3.844005 4.417000 4.641246 31 C 3.696639 3.103812 2.557418 3.121890 3.619739 32 H 3.128811 4.457660 5.221266 6.625650 7.626155 33 H 1.080463 2.866002 3.582475 4.881408 5.917500 34 H 4.338347 2.647759 1.931231 2.503917 3.102241 35 H 4.929645 2.743648 2.164488 1.092105 2.154425 36 H 8.154753 5.766997 5.886578 4.952447 5.664172 37 H 8.592941 6.547768 6.816095 6.306859 7.048663 38 H 10.053805 8.333377 8.555018 8.272102 8.869219 39 H 8.586227 7.286599 6.950375 7.077774 7.223762 40 H 6.827526 5.151458 4.641228 4.617601 4.798692 41 H 3.987659 3.823207 2.730369 3.865648 3.818617 42 H 5.533643 6.119655 5.429922 6.168926 6.062166 43 H 5.039552 5.061267 4.689257 5.087834 5.352314 44 H 2.734934 1.090096 2.183881 2.822807 4.232999 45 H 3.301403 1.089498 2.177311 2.731750 4.177414 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933052 3.762725 2.453573 2.418297 25 C 4.158732 3.753409 2.486609 3.719397 1.397762 26 C 3.869808 6.254695 5.767874 10.308126 6.777408 27 C 4.880026 7.248862 6.573120 10.557993 7.394240 28 C 6.129724 8.535389 7.921595 11.895704 8.771853 29 C 6.575767 8.987858 8.559760 12.934507 9.560391 30 C 5.868090 8.212979 7.964356 12.740863 9.099206 31 C 4.528526 6.854999 6.612107 11.494054 7.768913 32 H 6.749548 7.925275 7.022354 8.811611 7.094442 33 H 5.745176 7.656564 7.228627 11.258639 8.076318 34 H 2.469008 4.220084 3.205844 7.110674 3.805755 35 H 2.119847 4.263610 4.330989 9.801674 5.703154 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821474 2.743573 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870413 4.631772 2.672967 3.401105 40 H 3.779345 4.020170 2.684689 4.592767 2.146740 41 H 4.903653 7.155056 6.305179 9.805957 6.940208 42 H 7.639349 10.053366 9.635629 13.953601 10.630649 43 H 6.506938 8.764959 8.657315 13.625815 9.867029 44 H 3.398056 5.168798 5.020367 9.876367 6.133981 45 H 2.560505 3.945788 3.543678 8.122102 4.482019 46 H 2.769921 4.798393 4.201928 8.595228 5.103487 47 H 2.685974 4.466556 4.389354 9.435907 5.581502 48 H 3.436685 5.699906 5.408054 10.257131 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082731 9.042481 7.942119 6.732805 27 C 8.717605 9.627893 9.390108 8.176947 7.091266 28 C 10.097778 11.009913 10.750474 9.516772 8.453461 29 C 10.848435 11.859604 11.726861 10.548772 9.404954 30 C 10.320829 11.430479 11.459386 10.376041 9.145164 31 C 8.966038 10.097984 10.185424 9.152696 7.891691 32 H 7.855177 8.292082 8.021373 7.269254 6.775086 33 H 9.084508 10.038645 10.091987 9.193997 8.147658 34 H 5.126736 6.014302 5.856830 4.743234 3.560501 35 H 6.797679 8.066560 8.396303 7.543767 6.170800 36 H 2.929186 4.245964 5.260076 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282471 9.078493 8.709052 7.443254 6.458471 42 H 11.925490 12.926100 12.765311 11.566973 10.444335 43 H 11.040956 12.202749 12.315640 11.279285 10.015948 44 H 7.088930 8.242561 8.555202 7.784539 6.554319 45 H 5.413263 6.510748 6.810464 6.097315 4.912067 46 H 6.457263 7.444852 7.323649 6.168271 4.937958 47 H 6.777358 7.933163 8.086331 7.122088 5.809980 48 H 7.837645 8.941646 8.944156 7.835792 6.553211 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656148 5.649878 6.484453 7.252497 7.258327 33 H 3.142406 3.628104 4.034518 4.052578 3.612979 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034345 4.986156 5.041295 4.089310 36 H 7.308603 8.324101 9.605187 10.027075 9.207995 37 H 8.336854 9.153576 10.518960 11.155267 10.503648 38 H 10.057951 10.648565 12.032167 12.851698 12.376175 39 H 8.168847 8.220425 9.508641 10.633638 10.601877 40 H 5.918531 6.160977 7.501513 8.502984 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972051 4.902334 4.955998 4.024025 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650754 4.733169 5.439841 5.223310 47 H 4.010574 4.727221 5.639673 5.964329 5.413316 48 H 2.673696 3.195865 3.932196 4.244266 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509080 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436717 4.949123 4.921889 0.000000 35 H 2.822891 7.125382 4.809192 3.502664 0.000000 36 H 7.853024 8.730509 8.587313 5.259505 5.208006 37 H 9.127636 8.313591 9.264182 5.654066 6.806378 38 H 11.028596 9.041866 10.877316 7.036119 8.933874 39 H 9.453476 7.321703 9.464019 5.025912 8.083236 40 H 7.140016 6.421439 7.561697 2.777080 5.630791 41 H 3.363077 5.298587 4.172509 3.177009 4.518749 42 H 3.383904 8.037429 4.816950 6.932152 6.048095 43 H 2.131886 8.047859 4.133089 6.555889 4.557093 44 H 2.787654 5.156053 2.701675 3.637419 2.575940 45 H 4.093570 4.586327 3.795191 2.552119 3.022851 46 H 4.244915 7.387749 6.231210 2.675523 3.059591 47 H 4.434744 8.578289 6.847061 3.910614 2.518631 48 H 3.076741 7.890716 5.746374 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829829 10.121392 7.384035 5.482507 42 H 11.088496 12.237658 13.923285 11.611192 9.522261 43 H 9.710564 11.139568 13.116394 11.558328 9.249061 44 H 6.064579 7.097555 9.047544 8.299427 6.114770 45 H 4.854285 5.511624 7.327021 6.669218 4.602832 46 H 5.806700 6.889499 8.470152 6.394120 4.056568 47 H 5.354185 6.961433 8.863255 7.540321 5.150474 48 H 6.693276 8.112036 9.929978 8.103331 5.716679 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461786 5.954651 4.498831 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491725 6.394769 6.057138 4.763915 4.402877 47 H 4.895600 6.878811 5.992315 4.923307 4.823439 48 H 3.557407 5.140404 4.555970 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991230040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000034 -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 3.89D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2410 2233. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000075 -0.000000492 -0.000000504 2 9 0.000000108 0.000000026 -0.000000067 3 9 0.000000626 0.000000854 0.000000375 4 8 0.000000228 0.000000172 0.000000002 5 7 -0.000000263 0.000000055 0.000000433 6 7 -0.000000165 0.000000156 0.000000566 7 7 -0.000000406 0.000000287 0.000000840 8 7 0.000000070 -0.000000224 -0.000000146 9 7 -0.000000283 -0.000000447 0.000000082 10 6 -0.000000439 0.000000285 0.000000688 11 6 -0.000000103 0.000000432 0.000000506 12 6 -0.000000167 -0.000000064 0.000000175 13 6 -0.000000005 0.000000112 0.000000072 14 6 0.000000162 -0.000000107 -0.000000255 15 6 0.000000390 0.000000059 -0.000000385 16 6 -0.000000105 -0.000000191 -0.000000371 17 6 -0.000000087 -0.000000570 -0.000000533 18 6 -0.000000215 -0.000000408 -0.000000228 19 6 -0.000000704 -0.000000153 -0.000000404 20 6 -0.000000234 -0.000000358 -0.000000297 21 6 -0.000000332 -0.000000551 -0.000000298 22 6 -0.000000274 -0.000000590 -0.000000299 23 6 -0.000000208 -0.000000444 -0.000000106 24 6 -0.000000180 -0.000000236 0.000000052 25 6 -0.000000023 -0.000000273 -0.000000095 26 6 0.000000251 0.000000304 0.000000090 27 6 0.000000416 0.000000474 0.000000186 28 6 0.000000543 0.000000632 0.000000263 29 6 0.000000461 0.000000623 0.000000227 30 6 0.000000357 0.000000391 0.000000147 31 6 0.000000180 0.000000303 0.000000022 32 1 -0.000000470 0.000000321 0.000000863 33 1 -0.000000216 0.000000289 0.000000507 34 1 0.000000063 0.000000076 0.000000106 35 1 0.000000125 -0.000000118 -0.000000282 36 1 -0.000000293 -0.000000746 -0.000000606 37 1 -0.000000459 -0.000000687 -0.000000364 38 1 -0.000000561 -0.000000657 -0.000000293 39 1 -0.000000098 -0.000000076 -0.000000041 40 1 0.000000045 -0.000000115 -0.000000158 41 1 0.000000401 0.000000527 0.000000248 42 1 0.000000606 0.000000749 0.000000274 43 1 0.000000355 0.000000364 0.000000088 44 1 -0.000000199 -0.000000044 0.000000064 45 1 -0.000000307 -0.000000150 0.000000128 46 1 0.000000474 0.000000115 -0.000000337 47 1 0.000000481 -0.000000059 -0.000000575 48 1 0.000000532 0.000000155 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000072 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= 6.37D-12 DEPred=-2.98D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.11100696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39685 0.60315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.668771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928279 6.666312 2 9 0 -2.012122 10.806868 2.820637 3 9 0 2.347920 9.408353 -0.072984 4 8 0 1.087460 8.426221 4.446917 5 7 0 1.127609 11.186076 5.097254 6 7 0 2.117643 10.906752 5.974737 7 7 0 2.737434 12.579377 4.591101 8 7 0 -0.487011 7.382614 6.488843 9 7 0 3.761066 4.252782 12.000360 10 6 0 3.055614 11.765437 5.631108 11 6 0 1.519806 12.182369 4.282828 12 6 0 -0.105032 10.428596 5.106128 13 6 0 -0.056469 9.192653 4.168622 14 6 0 -1.346576 8.331812 4.367057 15 6 0 -1.353529 7.107228 3.441431 16 6 0 -1.470721 7.876729 5.798015 17 6 0 -2.190357 7.236007 8.031300 18 6 0 -0.870744 7.018995 7.765150 19 6 0 2.981802 4.724009 11.286735 20 6 0 0.123780 6.437849 8.684454 21 6 0 -0.112247 6.381143 10.061847 22 6 0 0.818506 5.818577 10.917109 23 6 0 2.013407 5.306770 10.403155 24 6 0 2.264221 5.366813 9.030212 25 6 0 1.324727 5.928558 8.182372 26 6 0 0.058018 9.654069 2.719146 27 6 0 1.168249 9.311372 1.951939 28 6 0 1.265853 9.754701 0.644579 29 6 0 0.293957 10.539148 0.050134 30 6 0 -0.818777 10.888940 0.804418 31 6 0 -0.913280 10.444064 2.109441 32 1 0 4.001396 11.812069 6.152067 33 1 0 0.892597 12.581574 3.498836 34 1 0 0.947414 8.008158 5.317032 35 1 0 -2.208151 8.960408 4.132006 36 1 0 -2.740279 7.011971 8.932399 37 1 0 -1.024500 6.795792 10.475519 38 1 0 0.629849 5.780440 11.983608 39 1 0 3.192042 4.971327 8.633551 40 1 0 1.514432 5.970879 7.117125 41 1 0 1.950690 8.702581 2.383669 42 1 0 0.410658 10.865270 -0.976103 43 1 0 -1.614034 11.500581 0.395483 44 1 0 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6.319322 9.539102 5.000849 5.934692 18 C 2.540948 6.332372 8.803702 4.101892 5.336258 19 C 8.190419 11.559208 12.303987 8.004874 9.138162 20 C 3.986012 7.618055 9.511225 4.779019 6.035009 21 C 4.702219 8.696649 10.859614 6.095005 7.019388 22 C 6.074579 9.922116 11.662236 6.981084 7.923150 23 C 6.760692 10.195614 11.255415 6.787129 7.968905 24 C 6.291608 9.297319 9.960382 5.634832 7.115045 25 C 4.977277 7.980018 9.017028 4.499804 6.099041 26 C 5.267772 2.371651 3.619395 2.356386 3.024312 27 C 6.426003 3.620209 2.345494 2.648572 3.661854 28 C 7.587515 4.072764 1.343772 4.031681 4.679130 29 C 7.827365 3.614604 2.347897 4.942247 5.156250 30 C 6.911638 2.344343 3.604156 4.792340 4.722832 31 C 5.598155 1.358265 4.058460 3.679463 3.693621 32 H 7.999963 6.947752 6.874816 4.781477 3.124604 33 H 6.828898 3.470869 4.994517 4.266589 2.134850 34 H 4.147483 4.777408 5.742320 0.975443 3.190600 35 H 2.841473 2.273221 6.216139 3.353443 4.124633 36 H 2.455449 7.230843 10.617407 6.063929 6.862365 37 H 4.426256 8.698354 11.378471 6.592626 7.268556 38 H 6.772887 10.779844 12.707279 8.000705 8.768725 39 H 7.115423 9.743041 9.808338 5.821810 7.442472 40 H 4.917057 7.367713 8.013027 3.652536 5.606049 41 H 6.571880 4.508087 2.586707 2.253560 3.769450 42 H 8.859227 4.504276 2.586739 5.984661 6.123936 43 H 7.343921 2.553641 4.504882 5.758809 5.451804 44 H 4.190511 2.293790 6.123854 3.357491 2.075344 45 H 3.522616 3.816727 6.768173 2.733660 2.039459 46 H 4.200986 4.644612 5.473589 2.608431 5.165201 47 H 3.440687 4.394340 6.573726 3.932241 5.958819 48 H 4.593711 3.480178 4.883786 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412265 6.403500 0.000000 9 N 9.126023 11.192727 7.630127 0.000000 10 C 1.317273 1.358438 5.700442 9.874463 0.000000 11 C 2.201627 1.317294 5.650793 11.289902 2.085760 12 C 2.433804 3.601490 3.366870 10.030844 3.471661 13 C 3.305594 4.410701 2.974059 10.015589 4.294548 14 C 4.606058 5.896706 2.478266 10.049568 5.724236 15 C 5.736119 6.928357 3.180159 10.371220 6.777473 16 C 4.699854 6.424960 1.299645 8.886713 5.969724 17 C 6.021851 8.041747 2.302619 7.750645 7.334635 18 C 5.220220 7.349244 1.381459 6.858761 6.519136 19 C 8.196976 10.324633 6.490040 1.156965 9.031792 20 C 5.593671 7.829757 2.467054 5.385128 6.804540 21 C 6.492921 8.744590 3.729578 4.826003 7.658813 22 C 7.211403 9.455638 4.874437 3.504826 8.265084 23 C 7.140137 9.337826 5.087540 2.591577 8.097716 24 C 6.328376 8.482377 4.253386 3.507619 7.288525 25 C 5.503162 7.689367 2.874842 4.829183 6.601066 26 C 4.050943 4.386446 4.434769 11.359023 4.682198 27 C 4.430518 4.484125 5.200335 11.544817 4.808416 28 C 5.519361 5.071427 6.546353 12.862774 5.666725 29 C 6.209821 5.545583 7.213223 13.940844 6.346480 30 C 5.946013 5.462890 6.687082 13.797198 6.251086 31 C 4.933669 4.903663 5.360349 12.570273 5.468115 32 H 2.097515 2.150112 6.315005 9.560497 1.080776 33 H 3.230456 2.143937 6.154075 12.242255 3.145044 34 H 3.194348 4.962579 1.954999 8.166172 4.319756 35 H 5.088852 6.145447 3.317594 10.940946 6.150018 36 H 6.893221 8.935783 3.344482 7.700195 8.190625 37 H 6.857850 9.067987 4.065322 5.629714 8.050653 38 H 8.037359 10.262389 5.831534 3.484041 9.058630 39 H 6.591882 8.627312 4.893825 3.489340 7.429213 40 H 5.102133 7.179748 2.528539 5.643156 6.177410 41 H 4.216872 4.530041 4.953498 10.749833 4.598674 42 H 7.157492 6.272623 8.286140 14.944525 7.173655 43 H 6.738406 6.140218 7.440220 14.700186 7.020508 44 H 3.260411 3.963806 4.084831 10.963399 4.120342 45 H 2.509949 4.179081 2.754964 9.207400 3.738196 46 H 5.625042 6.938760 3.005941 9.654489 6.645537 47 H 6.629963 7.919568 3.470370 10.540769 7.734835 48 H 6.094969 6.952547 4.187810 11.337938 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801045 2.546401 1.563585 0.000000 15 C 5.892458 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975876 2.527189 1.506703 2.481805 17 C 7.230688 4.806021 4.827237 3.916559 4.667308 18 C 6.670961 4.391138 4.280519 3.673818 4.351484 19 C 10.335341 8.959395 8.936856 8.923735 9.274892 20 C 7.370393 5.364963 5.292841 4.938518 5.488151 21 C 8.349544 6.398522 6.529762 6.144861 6.774798 22 C 9.219726 7.474805 7.595528 7.342147 7.890762 23 C 9.218237 7.666771 7.632422 7.541541 7.939994 24 C 8.339280 6.828868 6.607398 6.601068 6.881252 25 C 7.372560 5.635408 5.354643 5.241004 5.571251 26 C 3.312737 2.514788 1.525448 2.537096 3.000093 27 C 3.714736 3.580271 2.535294 3.621695 3.665542 28 C 4.381200 4.715811 3.805695 4.765106 4.657538 29 C 4.703039 5.072917 4.347159 5.118545 5.098351 30 C 4.386486 4.384752 3.844004 4.416997 4.641243 31 C 3.696651 3.103810 2.557417 3.121888 3.619736 32 H 3.128812 4.457661 5.221270 6.625651 7.626159 33 H 1.080463 2.866002 3.582475 4.881412 5.917503 34 H 4.338345 2.647761 1.931232 2.503917 3.102241 35 H 4.929650 2.743647 2.164489 1.092105 2.154425 36 H 8.154744 5.766992 5.886576 4.952448 5.664175 37 H 8.592911 6.547751 6.816082 6.306854 7.048663 38 H 10.053791 8.333375 8.555012 8.272099 8.869214 39 H 8.586285 7.286645 6.950397 7.077775 7.223739 40 H 6.827582 5.151506 4.641253 4.617602 4.798668 41 H 3.987655 3.823206 2.730369 3.865651 3.818622 42 H 5.533653 6.119653 5.429922 6.168925 6.062165 43 H 5.039568 5.061266 4.689256 5.087832 5.352309 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054652 4.216481 2.778104 2.167474 1.091062 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718315 3.028606 2.501398 3.717469 1.398620 22 C 5.973414 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793557 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767874 10.308132 6.777410 27 C 4.880027 7.248862 6.573120 10.557996 7.394241 28 C 6.129724 8.535388 7.921595 11.895706 8.771854 29 C 6.575766 8.987857 8.559759 12.934510 9.560391 30 C 5.868088 8.212976 7.964355 12.740868 9.099207 31 C 4.528524 6.854996 6.612106 11.494060 7.768915 32 H 6.749542 7.925255 7.022346 8.811639 7.094443 33 H 5.745177 7.656561 7.228630 11.258662 8.076327 34 H 2.469007 4.220080 3.205842 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821471 2.743578 2.723887 4.582664 2.157448 38 H 6.860640 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779346 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155057 6.305179 9.805958 6.940208 42 H 7.639348 10.053364 9.635628 13.953604 10.630649 43 H 6.506935 8.764956 8.657314 13.625822 9.867030 44 H 3.398061 5.168802 5.020379 9.876397 6.134000 45 H 2.560502 3.945780 3.543685 8.122134 4.482037 46 H 2.769921 4.798395 4.201922 8.595207 5.103475 47 H 2.685975 4.466562 4.389350 9.435887 5.581492 48 H 3.436685 5.699908 5.408050 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082728 9.042485 7.942131 6.732816 27 C 8.717598 9.627887 9.390110 8.176958 7.091277 28 C 10.097771 11.009908 10.750475 9.516781 8.453470 29 C 10.848429 11.859599 11.726863 10.548781 9.404962 30 C 10.320824 11.430477 11.459390 10.376051 9.145173 31 C 8.966033 10.097982 10.185429 9.152708 7.891702 32 H 7.855151 8.292066 8.021394 7.269306 6.775131 33 H 9.084502 10.038645 10.092007 9.194033 8.147691 34 H 5.126727 6.014296 5.856832 4.743247 3.560516 35 H 6.797679 8.066560 8.396304 7.543769 6.170802 36 H 2.929190 4.245965 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282463 9.078487 8.709053 7.443263 6.458482 42 H 11.925484 12.926096 12.765313 11.566981 10.444343 43 H 11.040952 12.202748 12.315645 11.279296 10.015957 44 H 7.088937 8.242575 8.555229 7.784576 6.554355 45 H 5.413265 6.510759 6.810493 6.097359 4.912110 46 H 6.457255 7.444840 7.323630 6.168247 4.937935 47 H 6.777356 7.933157 8.086314 7.122062 5.809955 48 H 7.837640 8.941638 8.944142 7.835774 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656159 5.649892 6.484472 7.252518 7.258345 33 H 3.142407 3.628098 4.034515 4.052582 3.612990 34 H 3.201415 3.615381 4.998363 5.879892 5.637554 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308602 8.324101 9.605187 10.027073 9.207992 37 H 8.336841 9.153562 10.518946 11.155254 10.503636 38 H 10.057944 10.648556 12.032158 12.851690 12.376169 39 H 8.168866 8.220442 9.508656 10.633653 10.601893 40 H 5.918551 6.160997 7.501530 8.503000 8.335554 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972044 4.902325 4.955989 4.024017 45 H 3.460243 4.489880 5.708541 6.125553 5.417827 46 H 3.319332 3.650759 4.733173 5.439842 5.223309 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195866 3.932197 4.244265 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124190 4.158894 0.000000 34 H 4.436717 4.949123 4.921887 0.000000 35 H 2.822888 7.125384 4.809198 3.502664 0.000000 36 H 7.853021 8.730485 8.587309 5.259501 5.208007 37 H 9.127624 8.313537 9.264159 5.654049 6.806376 38 H 11.028591 9.041833 10.877307 7.036108 8.933874 39 H 9.453493 7.321787 9.464069 5.025933 8.083240 40 H 7.140033 6.421513 7.561745 2.777112 5.630794 41 H 3.363077 5.298597 4.172499 3.177011 4.518751 42 H 3.383904 8.037452 4.816954 6.932153 6.048093 43 H 2.131886 8.047878 4.133104 6.555889 4.557089 44 H 2.787648 5.156052 2.701674 3.637422 2.575942 45 H 4.093567 4.586327 3.795191 2.552126 3.022845 46 H 4.244914 7.387754 6.231212 2.675523 3.059592 47 H 4.434739 8.578292 6.847064 3.910614 2.518630 48 H 3.076737 7.890722 5.746377 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317726 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230991 8.829815 10.121381 7.384053 5.482529 42 H 11.088495 12.237646 13.923277 11.611207 9.522275 43 H 9.710560 11.139557 13.116390 11.558344 9.249075 44 H 6.064583 7.097547 9.047551 8.299474 6.114815 45 H 4.854277 5.511606 7.327024 6.669274 4.602889 46 H 5.806702 6.889497 8.470143 6.394090 4.056537 47 H 5.354191 6.961440 8.863253 7.540287 5.150439 48 H 6.693280 8.112034 9.929972 8.103309 5.716658 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954642 4.498824 0.000000 45 H 4.572741 7.183109 6.061509 1.771511 0.000000 46 H 3.491733 6.394769 6.057136 4.763916 4.402878 47 H 4.895605 6.878809 5.992308 4.923309 4.823437 48 H 3.557411 5.140402 4.555965 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986005006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 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 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1527. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000206 -0.000000503 -0.000000482 2 9 0.000000020 0.000000110 -0.000000141 3 9 0.000000710 0.000000831 0.000000320 4 8 0.000000147 0.000000225 0.000000055 5 7 -0.000000206 0.000000351 0.000000456 6 7 -0.000000453 0.000000082 0.000000751 7 7 -0.000000380 0.000000699 0.000000907 8 7 -0.000000187 -0.000000151 -0.000000411 9 7 -0.000000435 -0.000000339 -0.000000068 10 6 -0.000000406 0.000000072 0.000000407 11 6 -0.000000269 -0.000000160 0.000000492 12 6 -0.000000028 0.000000027 0.000000159 13 6 -0.000000030 0.000000080 0.000000036 14 6 0.000000251 0.000000103 -0.000000209 15 6 0.000000327 0.000000046 -0.000000339 16 6 0.000000237 -0.000000457 -0.000000239 17 6 -0.000000269 -0.000000555 -0.000000522 18 6 -0.000000084 -0.000000377 -0.000000327 19 6 -0.000000319 -0.000000415 -0.000000039 20 6 -0.000000192 -0.000000369 -0.000000273 21 6 -0.000000391 -0.000000642 -0.000000247 22 6 -0.000000467 -0.000000556 -0.000000260 23 6 -0.000000264 -0.000000407 -0.000000088 24 6 -0.000000160 -0.000000191 -0.000000115 25 6 -0.000000001 -0.000000162 -0.000000236 26 6 0.000000387 0.000000219 0.000000112 27 6 0.000000388 0.000000456 0.000000219 28 6 0.000000364 0.000000703 0.000000356 29 6 0.000000568 0.000000588 0.000000170 30 6 0.000000351 0.000000408 0.000000139 31 6 0.000000268 0.000000275 -0.000000010 32 1 -0.000000456 0.000000318 0.000000856 33 1 -0.000000129 0.000000328 0.000000560 34 1 0.000000088 0.000000082 -0.000000076 35 1 0.000000134 -0.000000136 -0.000000259 36 1 -0.000000311 -0.000000689 -0.000000568 37 1 -0.000000468 -0.000000738 -0.000000359 38 1 -0.000000577 -0.000000714 -0.000000265 39 1 -0.000000007 -0.000000035 -0.000000035 40 1 0.000000070 -0.000000051 -0.000000101 41 1 0.000000381 0.000000523 0.000000245 42 1 0.000000591 0.000000737 0.000000297 43 1 0.000000332 0.000000370 0.000000091 44 1 -0.000000200 -0.000000092 0.000000202 45 1 -0.000000249 -0.000000087 0.000000108 46 1 0.000000508 0.000000125 -0.000000320 47 1 0.000000494 -0.000000074 -0.000000580 48 1 0.000000526 0.000000141 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000907 RMS 0.000000369 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 0.000000064 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= -4.14D-11 DEPred=-2.67D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.01752473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66339 0.33661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 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-0.00000 -0.00000 -0.00040 D98 -3.13528 -0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 -0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.394465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928270 6.666309 2 9 0 -2.012120 10.806876 2.820639 3 9 0 2.347921 9.408350 -0.072982 4 8 0 1.087456 8.426215 4.446915 5 7 0 1.127612 11.186070 5.097254 6 7 0 2.117650 10.906744 5.974731 7 7 0 2.737435 12.579372 4.591096 8 7 0 -0.487014 7.382613 6.488842 9 7 0 3.761072 4.252799 12.000363 10 6 0 3.055620 11.765426 5.631098 11 6 0 1.519806 12.182363 4.282828 12 6 0 -0.105030 10.428591 5.106132 13 6 0 -0.056472 9.192651 4.168623 14 6 0 -1.346580 8.331812 4.367056 15 6 0 -1.353536 7.107231 3.441428 16 6 0 -1.470724 7.876725 5.798014 17 6 0 -2.190361 7.235998 8.031298 18 6 0 -0.870747 7.018992 7.765149 19 6 0 2.981806 4.724022 11.286737 20 6 0 0.123779 6.437850 8.684453 21 6 0 -0.112252 6.381135 10.061846 22 6 0 0.818503 5.818574 10.917109 23 6 0 2.013409 5.306779 10.403156 24 6 0 2.264228 5.366829 9.030214 25 6 0 1.324731 5.928570 8.182374 26 6 0 0.058018 9.654069 2.719148 27 6 0 1.168248 9.311369 1.951941 28 6 0 1.265854 9.754701 0.644582 29 6 0 0.293961 10.539153 0.050138 30 6 0 -0.818772 10.888947 0.804422 31 6 0 -0.913277 10.444068 2.109443 32 1 0 4.001405 11.812056 6.152052 33 1 0 0.892594 12.581571 3.498840 34 1 0 0.947410 8.008151 5.317029 35 1 0 -2.208153 8.960410 4.132008 36 1 0 -2.740283 7.011962 8.932396 37 1 0 -1.024509 6.795776 10.475517 38 1 0 0.629843 5.780432 11.983607 39 1 0 3.192053 4.971352 8.633555 40 1 0 1.514440 5.970897 7.117128 41 1 0 1.950685 8.702574 2.383670 42 1 0 0.410664 10.865277 -0.976099 43 1 0 -1.614027 11.500592 0.395487 44 1 0 -0.926980 11.085910 4.822165 45 1 0 -0.255358 10.104986 6.135543 46 1 0 -0.463347 6.500795 3.615248 47 1 0 -2.237223 6.493057 3.627208 48 1 0 -1.365150 7.414050 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233166 4.794041 0.000000 5 N 5.467679 3.896752 5.601855 2.835728 0.000000 6 N 5.938929 5.197429 6.234825 3.090072 1.352097 7 N 7.652170 5.369779 5.653381 4.471233 2.188382 8 N 2.551974 5.244734 7.429535 2.781641 4.360025 9 N 9.344391 12.670951 13.203877 9.034390 10.132042 10 C 7.221321 5.873626 6.212340 4.052936 2.082753 11 C 6.630943 4.062569 5.230105 3.784508 1.345254 12 C 4.112750 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701178 3.808738 5.598840 2.951130 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265463 17 C 1.719293 6.319328 9.539101 5.000850 5.934696 18 C 2.540948 6.332375 8.803700 4.101891 5.336257 19 C 8.190419 11.559205 12.303981 8.004871 9.138151 20 C 3.986012 7.618056 9.511222 4.779017 6.035004 21 C 4.702219 8.696652 10.859613 6.095006 7.019389 22 C 6.074579 9.922117 11.662234 6.981084 7.923148 23 C 6.760692 10.195613 11.255410 6.787126 7.968896 24 C 6.291609 9.297316 9.960375 5.634826 7.115029 25 C 4.977278 7.980015 9.017022 4.499798 6.099027 26 C 5.267774 2.371651 3.619395 2.356385 3.024310 27 C 6.426003 3.620209 2.345494 2.648570 3.661851 28 C 7.587517 4.072764 1.343772 4.031679 4.679126 29 C 7.827368 3.614604 2.347897 4.942246 5.156245 30 C 6.911643 2.344343 3.604156 4.792339 4.722828 31 C 5.598160 1.358265 4.058460 3.679462 3.693617 32 H 7.999974 6.947747 6.874799 4.781476 3.124603 33 H 6.828901 3.470859 4.994519 4.266592 2.134850 34 H 4.147483 4.777409 5.742317 0.975443 3.190603 35 H 2.841474 2.273225 6.216140 3.353442 4.124632 36 H 2.455449 7.230849 10.617406 6.063930 6.862369 37 H 4.426255 8.698359 11.378473 6.592630 7.268564 38 H 6.772887 10.779847 12.707278 8.000707 8.768726 39 H 7.115424 9.743036 9.808328 5.821801 7.442450 40 H 4.917058 7.367709 8.013018 3.652525 5.606029 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859230 4.504276 2.586739 5.984659 6.123931 43 H 7.343927 2.553641 4.504882 5.758808 5.451800 44 H 4.190513 2.293795 6.123859 3.357491 2.075344 45 H 3.522626 3.816733 6.768171 2.733658 2.039459 46 H 4.200983 4.644613 5.473585 2.608429 5.165200 47 H 3.440682 4.394344 6.573726 3.932240 5.958819 48 H 4.593707 3.480178 4.883787 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403500 0.000000 9 N 9.126010 11.192716 7.630127 0.000000 10 C 1.317273 1.358438 5.700442 9.874451 0.000000 11 C 2.201627 1.317294 5.650790 11.289890 2.085760 12 C 2.433803 3.601489 3.366865 10.030831 3.471660 13 C 3.305593 4.410700 2.974058 10.015584 4.294546 14 C 4.606059 5.896705 2.478267 10.049569 5.724236 15 C 5.736119 6.928355 3.180162 10.371228 6.777470 16 C 4.699858 6.424962 1.299644 8.886713 5.969728 17 C 6.021859 8.041753 2.302619 7.750646 7.334643 18 C 5.220223 7.349246 1.381459 6.858762 6.519139 19 C 8.196964 10.324623 6.490040 1.156965 9.031782 20 C 5.593669 7.829755 2.467054 5.385128 6.804539 21 C 6.492926 8.744596 3.729579 4.826003 7.658820 22 C 7.211404 9.455640 4.874438 3.504826 8.265087 23 C 7.140127 9.337819 5.087540 2.591576 8.097708 24 C 6.328358 8.482362 4.253386 3.507619 7.288507 25 C 5.503146 7.689355 2.874841 4.829183 6.601051 26 C 4.050938 4.386440 4.434768 11.359018 4.682190 27 C 4.430511 4.484119 5.200333 11.544811 4.808406 28 C 5.519352 5.071418 6.546352 12.862768 5.666712 29 C 6.209813 5.545571 7.213223 13.940839 6.346465 30 C 5.946006 5.462878 6.687083 13.797193 6.251074 31 C 4.933664 4.903653 5.360349 12.570269 5.468106 32 H 2.097514 2.150111 6.315006 9.560485 1.080776 33 H 3.230456 2.143937 6.154072 12.242243 3.145044 34 H 3.194351 4.962583 1.954998 8.166169 4.319758 35 H 5.088852 6.145444 3.317594 10.940945 6.150016 36 H 6.893230 8.935790 3.344482 7.700196 8.190634 37 H 6.857863 9.068000 4.065323 5.629714 8.050669 38 H 8.037365 10.262395 5.831535 3.484041 9.058638 39 H 6.591856 8.627289 4.893824 3.489340 7.429187 40 H 5.102109 7.179728 2.528538 5.643156 6.177386 41 H 4.216866 4.530040 4.953495 10.749828 4.598666 42 H 7.157483 6.272610 8.286140 14.944519 7.173640 43 H 6.738400 6.140205 7.440221 14.700182 7.020496 44 H 3.260411 3.963806 4.084824 10.963383 4.120342 45 H 2.509949 4.179080 2.754959 9.207384 3.738195 46 H 5.625041 6.938759 3.005945 9.654499 6.645534 47 H 6.629963 7.919566 3.470373 10.540779 7.734833 48 H 6.094968 6.952544 4.187812 11.337946 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975876 2.527189 1.506703 2.481804 17 C 7.230691 4.806021 4.827238 3.916559 4.667307 18 C 6.670960 4.391134 4.280518 3.673819 4.351486 19 C 10.335330 8.959383 8.936852 8.923736 9.274899 20 C 7.370389 5.364956 5.292839 4.938518 5.488155 21 C 8.349545 6.398519 6.529763 6.144862 6.774801 22 C 9.219725 7.474799 7.595527 7.342148 7.890767 23 C 9.218228 7.666760 7.632418 7.541542 7.940001 24 C 8.339265 6.828853 6.607391 6.601068 6.881261 25 C 7.372547 5.635394 5.354637 5.241004 5.571259 26 C 3.312732 2.514789 1.525449 2.537097 3.000093 27 C 3.714732 3.580272 2.535293 3.621695 3.665541 28 C 4.381195 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072918 4.347159 5.118546 5.098352 30 C 4.386477 4.384754 3.844005 4.417000 4.641245 31 C 3.696642 3.103812 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221268 6.625651 7.626157 33 H 1.080463 2.866002 3.582474 4.881409 5.917500 34 H 4.338348 2.647761 1.931231 2.503916 3.102240 35 H 4.929646 2.743647 2.164489 1.092105 2.154425 36 H 8.154747 5.766993 5.886576 4.952448 5.664174 37 H 8.592919 6.547754 6.816085 6.306855 7.048664 38 H 10.053794 8.333371 8.555012 8.272100 8.869217 39 H 8.586264 7.286626 6.950388 7.077775 7.223749 40 H 6.827562 5.151487 4.641243 4.617602 4.798678 41 H 3.987655 3.823205 2.730369 3.865650 3.818620 42 H 5.533644 6.119654 5.429922 6.168927 6.062166 43 H 5.039557 5.061268 4.689257 5.087834 5.352311 44 H 2.734933 1.090096 2.183881 2.822808 4.232999 45 H 3.301403 1.089498 2.177311 2.731749 4.177414 46 H 6.054649 4.216481 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028606 2.501398 3.717469 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767873 10.308127 6.777408 27 C 4.880026 7.248862 6.573118 10.557991 7.394238 28 C 6.129724 8.535388 7.921593 11.895701 8.771851 29 C 6.575767 8.987858 8.559759 12.934505 9.560390 30 C 5.868090 8.212979 7.964356 12.740865 9.099207 31 C 4.528527 6.854999 6.612108 11.494056 7.768915 32 H 6.749546 7.925265 7.022351 8.811628 7.094444 33 H 5.745176 7.656561 7.228627 11.258651 8.076322 34 H 2.469006 4.220080 3.205841 7.110674 3.805753 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821472 2.743576 2.723887 4.582664 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182474 5.870410 4.631771 2.672967 3.401105 40 H 3.779345 4.020166 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305176 9.805952 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506938 8.764960 8.657316 13.625818 9.867031 44 H 3.398059 5.168799 5.020372 9.876382 6.133990 45 H 2.560505 3.945783 3.543681 8.122118 4.482028 46 H 2.769921 4.798395 4.201926 8.595217 5.103481 47 H 2.685974 4.466561 4.389353 9.435896 5.581497 48 H 3.436685 5.699908 5.408052 10.257122 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082727 9.042482 7.942125 6.732811 27 C 8.717598 9.627886 9.390106 8.176951 7.091270 28 C 10.097771 11.009906 10.750471 9.516775 8.453464 29 C 10.848429 11.859599 11.726859 10.548775 9.404957 30 C 10.320825 11.430477 11.459387 10.376046 9.145169 31 C 8.966034 10.097982 10.185427 9.152703 7.891698 32 H 7.855161 8.292072 8.021387 7.269288 6.775116 33 H 9.084501 10.038642 10.091998 9.194019 8.147678 34 H 5.126729 6.014296 5.856830 4.743241 3.560509 35 H 6.797679 8.066559 8.396304 7.543768 6.170802 36 H 2.929189 4.245965 5.260074 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282462 9.078484 8.709048 7.443256 6.458474 42 H 11.925484 12.926095 12.765310 11.566975 10.444338 43 H 11.040954 12.202748 12.315643 11.279292 10.015954 44 H 7.088931 8.242565 8.555215 7.784560 6.554339 45 H 5.413261 6.510751 6.810478 6.097340 4.912092 46 H 6.457260 7.444846 7.323639 6.168257 4.937945 47 H 6.777359 7.933161 8.086322 7.122073 5.809965 48 H 7.837643 8.941642 8.944148 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656151 5.649881 6.484456 7.252502 7.258332 33 H 3.142405 3.628099 4.034515 4.052577 3.612982 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759142 4.034346 4.986158 5.041297 4.089311 36 H 7.308602 8.324100 9.605187 10.027075 9.207996 37 H 8.336844 9.153564 10.518949 11.155257 10.503640 38 H 10.057945 10.648555 12.032158 12.851690 12.376170 39 H 8.168857 8.220433 9.508647 10.633645 10.601886 40 H 5.918543 6.160987 7.501521 8.502993 8.335548 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955995 4.024024 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319330 3.650756 4.733170 5.439840 5.223308 47 H 4.010574 4.727223 5.639675 5.964329 5.413315 48 H 2.673696 3.195867 3.932198 4.244266 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949126 4.921889 0.000000 35 H 2.822891 7.125383 4.809193 3.502664 0.000000 36 H 7.853025 8.730497 8.587309 5.259501 5.208007 37 H 9.127628 8.313557 9.264164 5.654053 6.806376 38 H 11.028592 9.041845 10.877307 7.036110 8.933873 39 H 9.453486 7.321758 9.464051 5.025924 8.083238 40 H 7.140027 6.421488 7.561727 2.777100 5.630793 41 H 3.363077 5.298588 4.172503 3.177008 4.518751 42 H 3.383904 8.037434 4.816949 6.932151 6.048097 43 H 2.131886 8.047865 4.133093 6.555889 4.557093 44 H 2.787653 5.156052 2.701674 3.637421 2.575941 45 H 4.093570 4.586327 3.795191 2.552123 3.022849 46 H 4.244914 7.387752 6.231209 2.675521 3.059591 47 H 4.434742 8.578291 6.847061 3.910613 2.518631 48 H 3.076738 7.890718 5.746373 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317723 0.000000 38 H 4.710022 2.458077 0.000000 39 H 6.280606 4.949822 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829816 10.121380 7.384042 5.482517 42 H 11.088497 12.237649 13.923277 11.611198 9.522268 43 H 9.710565 11.139561 13.116391 11.558337 9.249070 44 H 6.064579 7.097545 9.047544 8.299455 6.114797 45 H 4.854280 5.511609 7.327018 6.669250 4.602867 46 H 5.806703 6.889499 8.470149 6.394103 4.056549 47 H 5.354190 6.961440 8.863256 7.540301 5.150453 48 H 6.693279 8.112036 9.929976 8.103318 5.716667 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954648 4.498830 0.000000 45 H 4.572739 7.183110 6.061513 1.771511 0.000000 46 H 3.491728 6.394768 6.057136 4.763915 4.402878 47 H 4.895603 6.878811 5.992312 4.923308 4.823439 48 H 3.557411 5.140404 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989495324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000129 -0.000000449 -0.000000482 2 9 0.000000122 0.000000019 -0.000000039 3 9 0.000000670 0.000000839 0.000000346 4 8 0.000000273 0.000000182 0.000000107 5 7 -0.000000411 0.000000151 0.000000370 6 7 -0.000000126 0.000000073 0.000000419 7 7 -0.000000162 0.000000048 0.000000617 8 7 -0.000000051 -0.000000229 -0.000000272 9 7 -0.000000449 -0.000000368 -0.000000079 10 6 -0.000000399 0.000000595 0.000001011 11 6 -0.000000362 0.000000346 0.000000654 12 6 -0.000000157 -0.000000064 0.000000042 13 6 0.000000015 0.000000073 0.000000096 14 6 0.000000194 -0.000000028 -0.000000260 15 6 0.000000337 0.000000031 -0.000000399 16 6 0.000000005 -0.000000201 -0.000000305 17 6 -0.000000152 -0.000000534 -0.000000550 18 6 -0.000000158 -0.000000445 -0.000000210 19 6 -0.000000205 -0.000000450 0.000000064 20 6 -0.000000210 -0.000000367 -0.000000302 21 6 -0.000000386 -0.000000564 -0.000000320 22 6 -0.000000560 -0.000000494 -0.000000218 23 6 -0.000000317 -0.000000384 -0.000000161 24 6 -0.000000156 -0.000000193 -0.000000253 25 6 -0.000000044 -0.000000206 -0.000000175 26 6 0.000000198 0.000000295 0.000000092 27 6 0.000000450 0.000000484 0.000000188 28 6 0.000000456 0.000000689 0.000000309 29 6 0.000000502 0.000000597 0.000000175 30 6 0.000000371 0.000000395 0.000000113 31 6 0.000000196 0.000000275 0.000000049 32 1 -0.000000449 0.000000329 0.000000869 33 1 -0.000000174 0.000000299 0.000000538 34 1 0.000000098 0.000000089 0.000000043 35 1 0.000000103 -0.000000119 -0.000000265 36 1 -0.000000292 -0.000000714 -0.000000600 37 1 -0.000000451 -0.000000714 -0.000000350 38 1 -0.000000566 -0.000000698 -0.000000235 39 1 -0.000000004 -0.000000089 -0.000000041 40 1 0.000000076 -0.000000089 -0.000000114 41 1 0.000000391 0.000000550 0.000000245 42 1 0.000000589 0.000000734 0.000000286 43 1 0.000000327 0.000000351 0.000000085 44 1 -0.000000231 -0.000000074 0.000000111 45 1 -0.000000283 -0.000000156 0.000000089 46 1 0.000000490 0.000000118 -0.000000333 47 1 0.000000488 -0.000000071 -0.000000583 48 1 0.000000532 0.000000135 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000364 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 0.000000062 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.14D-11 DEPred=-8.39D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.86207104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 -0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.239999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928300 6.666320 2 9 0 -2.012130 10.806850 2.820624 3 9 0 2.347935 9.408364 -0.072977 4 8 0 1.087466 8.426236 4.446925 5 7 0 1.127595 11.186091 5.097253 6 7 0 2.117620 10.906782 5.974750 7 7 0 2.737414 12.579402 4.591110 8 7 0 -0.487005 7.382612 6.488843 9 7 0 3.761053 4.252733 12.000348 10 6 0 3.055588 11.765472 5.631127 11 6 0 1.519794 12.182382 4.282826 12 6 0 -0.105043 10.428605 5.106122 13 6 0 -0.056468 9.192659 4.168623 14 6 0 -1.346569 8.331809 4.367057 15 6 0 -1.353511 7.107222 3.441436 16 6 0 -1.470714 7.876732 5.798017 17 6 0 -2.190346 7.236026 8.031308 18 6 0 -0.870737 7.019002 7.765153 19 6 0 2.981793 4.723971 11.286725 20 6 0 0.123785 6.437848 8.684454 21 6 0 -0.112220 6.381183 10.061853 22 6 0 0.818529 5.818605 10.917112 23 6 0 2.013403 5.306745 10.403148 24 6 0 2.264196 5.366747 9.030199 25 6 0 1.324705 5.928504 8.182363 26 6 0 0.058021 9.654070 2.719145 27 6 0 1.168258 9.311380 1.951943 28 6 0 1.265862 9.754704 0.644581 29 6 0 0.293959 10.539139 0.050130 30 6 0 -0.818780 10.888923 0.804409 31 6 0 -0.913282 10.444052 2.109433 32 1 0 4.001364 11.812114 6.152097 33 1 0 0.892591 12.581576 3.498823 34 1 0 0.947419 8.008171 5.317039 35 1 0 -2.208147 8.960398 4.132001 36 1 0 -2.740266 7.011996 8.932410 37 1 0 -1.024451 6.795876 10.475529 38 1 0 0.629890 5.780501 11.983615 39 1 0 3.191996 4.971219 8.633532 40 1 0 1.514393 5.970794 7.117111 41 1 0 1.950703 8.702598 2.383678 42 1 0 0.410660 10.865257 -0.976109 43 1 0 -1.614042 11.500555 0.395468 44 1 0 -0.926993 11.085918 4.822140 45 1 0 -0.255382 10.105008 6.135534 46 1 0 -0.463319 6.500794 3.615264 47 1 0 -2.237195 6.493044 3.627214 48 1 0 -1.365121 7.414036 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898970 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654691 4.233164 4.794045 0.000000 5 N 5.467652 3.896760 5.601859 2.835725 0.000000 6 N 5.938893 5.197436 6.234846 3.090077 1.352096 7 N 7.652142 5.369799 5.653396 4.471231 2.188382 8 N 2.551974 5.244734 7.429538 2.781643 4.360035 9 N 9.344388 12.670968 13.203886 9.034401 10.132091 10 C 7.221286 5.873641 6.212370 4.052941 2.082753 11 C 6.630921 4.062587 5.230107 3.784504 1.345254 12 C 4.112728 3.000592 5.820744 2.422004 1.446810 13 C 4.043133 2.871817 4.880455 1.404792 2.497625 14 C 2.845480 2.993368 5.875562 2.437175 3.847285 15 C 3.701193 3.808731 5.598844 2.951131 5.053196 16 C 1.736481 4.212314 7.169138 2.944773 4.265458 17 C 1.719293 6.319317 9.539102 5.000845 5.934680 18 C 2.540947 6.332372 8.803702 4.101890 5.336257 19 C 8.190417 11.559220 12.303989 8.004880 9.138195 20 C 3.986011 7.618058 9.511225 4.779019 6.035019 21 C 4.702220 8.696642 10.859602 6.094990 7.019368 22 C 6.074579 9.922113 11.662225 6.981073 7.923142 23 C 6.760690 10.195624 11.255416 6.787133 7.968932 24 C 6.291605 9.297339 9.960396 5.634853 7.115103 25 C 4.977273 7.980036 9.017043 4.499827 6.099096 26 C 5.267768 2.371651 3.619395 2.356386 3.024314 27 C 6.426001 3.620209 2.345494 2.648574 3.661854 28 C 7.587514 4.072764 1.343772 4.031683 4.679131 29 C 7.827362 3.614604 2.347897 4.942248 5.156254 30 C 6.911633 2.344343 3.604156 4.792340 4.722838 31 C 5.598148 1.358265 4.058460 3.679463 3.693626 32 H 7.999935 6.947761 6.874838 4.781483 3.124604 33 H 6.828885 3.470881 4.994503 4.266582 2.134850 34 H 4.147476 4.777407 5.742321 0.975443 3.190602 35 H 2.841472 2.273217 6.216140 3.353442 4.124633 36 H 2.455450 7.230838 10.617408 6.063925 6.862350 37 H 4.426258 8.698333 11.378447 6.592598 7.268504 38 H 6.772889 10.779836 12.707261 8.000687 8.768699 39 H 7.115419 9.743071 9.808364 5.821844 7.442557 40 H 4.917050 7.367741 8.013055 3.652582 5.606136 41 H 6.571880 4.508087 2.586707 2.253562 3.769448 42 H 8.859224 4.504276 2.586739 5.984662 6.123941 43 H 7.343914 2.553642 4.504882 5.758810 5.451811 44 H 4.190498 2.293789 6.123847 3.357490 2.075344 45 H 3.522593 3.816723 6.768174 2.733663 2.039459 46 H 4.200997 4.644609 5.473594 2.608433 5.165202 47 H 3.440706 4.394334 6.573729 3.932242 5.958819 48 H 4.593721 3.480172 4.883787 3.354575 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403507 0.000000 9 N 9.126065 11.192768 7.630127 0.000000 10 C 1.317273 1.358438 5.700447 9.874507 0.000000 11 C 2.201627 1.317294 5.650800 11.289939 2.085760 12 C 2.433803 3.601490 3.366881 10.030875 3.471661 13 C 3.305597 4.410704 2.974063 10.015600 4.294552 14 C 4.606058 5.896708 2.478266 10.049567 5.724238 15 C 5.736121 6.928361 3.180151 10.371203 6.777477 16 C 4.699848 6.424957 1.299645 8.886713 5.969720 17 C 6.021831 8.041732 2.302619 7.750643 7.334614 18 C 5.220215 7.349241 1.381459 6.858761 6.519130 19 C 8.197013 10.324669 6.490040 1.156965 9.031831 20 C 5.593679 7.829765 2.467054 5.385128 6.804546 21 C 6.492891 8.744561 3.729574 4.826003 7.658779 22 C 7.211388 9.455622 4.874434 3.504826 8.265064 23 C 7.140167 9.337854 5.087539 2.591577 8.097745 24 C 6.328447 8.482443 4.253389 3.507619 7.288598 25 C 5.503228 7.689427 2.874846 4.829183 6.601132 26 C 4.050950 4.386454 4.434771 11.359032 4.682208 27 C 4.430527 4.484131 5.200337 11.544823 4.808428 28 C 5.519372 5.071437 6.546354 12.862780 5.666740 29 C 6.209833 5.545597 7.213223 13.940852 6.346497 30 C 5.946023 5.462906 6.687083 13.797208 6.251102 31 C 4.933677 4.903675 5.360350 12.570284 5.468127 32 H 2.097515 2.150112 6.315009 9.560545 1.080776 33 H 3.230456 2.143938 6.154082 12.242288 3.145044 34 H 3.194354 4.962581 1.954999 8.166179 4.319761 35 H 5.088850 6.145450 3.317596 10.940948 6.150018 36 H 6.893197 8.935764 3.344482 7.700190 8.190600 37 H 6.857782 9.067922 4.065314 5.629715 8.050580 38 H 8.037323 10.262351 5.831530 3.484041 9.058586 39 H 6.591988 8.627414 4.893829 3.489340 7.429328 40 H 5.102239 7.179845 2.528546 5.643156 6.177517 41 H 4.216881 4.530043 4.953500 10.749838 4.598684 42 H 7.157504 6.272639 8.286140 14.944532 7.173674 43 H 6.738417 6.140236 7.440221 14.700198 7.020524 44 H 3.260410 3.963805 4.084845 10.963433 4.120341 45 H 2.509947 4.179079 2.754979 9.207438 3.738193 46 H 5.625047 6.938764 3.005931 9.654466 6.645543 47 H 6.629964 7.919570 3.470362 10.540747 7.734838 48 H 6.094972 6.952551 4.187803 11.337921 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801046 2.546401 1.563586 0.000000 15 C 5.892459 3.919367 2.561283 1.535069 0.000000 16 C 5.456882 2.975875 2.527188 1.506703 2.481805 17 C 7.230677 4.806013 4.827234 3.916560 4.667313 18 C 6.670961 4.391142 4.280519 3.673818 4.351481 19 C 10.335373 8.959423 8.936866 8.923734 9.274876 20 C 7.370403 5.364976 5.292845 4.938517 5.488142 21 C 8.349522 6.398511 6.529752 6.144857 6.774796 22 C 9.219717 7.474804 7.595523 7.342144 7.890756 23 C 9.218263 7.666795 7.632431 7.541540 7.939979 24 C 8.339339 6.828915 6.607420 6.601070 6.881231 25 C 7.372614 5.635455 5.354667 5.241006 5.571231 26 C 3.312740 2.514787 1.525448 2.537096 3.000093 27 C 3.714734 3.580270 2.535294 3.621697 3.665545 28 C 4.381201 4.715810 3.805695 4.765107 4.657539 29 C 4.703046 5.072916 4.347159 5.118544 5.098350 30 C 4.386496 4.384752 3.844004 4.416996 4.641240 31 C 3.696659 3.103810 2.557417 3.121886 3.619733 32 H 3.128812 4.457660 5.221275 6.625653 7.626164 33 H 1.080463 2.866002 3.582472 4.881412 5.917501 34 H 4.338346 2.647766 1.931232 2.503915 3.102237 35 H 4.929653 2.743646 2.164489 1.092104 2.154425 36 H 8.154731 5.766983 5.886572 4.952449 5.664182 37 H 8.592858 6.547715 6.816057 6.306845 7.048666 38 H 10.053763 8.333361 8.554999 8.272093 8.869211 39 H 8.586372 7.286711 6.950431 7.077779 7.223712 40 H 6.827667 5.151576 4.641293 4.617607 4.798639 41 H 3.987649 3.823205 2.730370 3.865654 3.818626 42 H 5.533660 6.119652 5.429922 6.168924 6.062163 43 H 5.039581 5.061267 4.689256 5.087829 5.352305 44 H 2.734933 1.090096 2.183880 2.822811 4.232999 45 H 3.301403 1.089498 2.177312 2.731745 4.177412 46 H 6.054653 4.216483 2.778106 2.167474 1.091061 47 H 6.849333 4.714010 3.512352 2.172934 1.092074 48 H 5.884433 4.246131 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718312 3.028609 2.501398 3.717470 1.398619 22 C 5.973412 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198005 4.267213 1.434613 2.793557 24 C 5.540449 4.933044 3.762724 2.453572 2.418296 25 C 4.158734 3.753401 2.486607 3.719396 1.397761 26 C 3.869807 6.254691 5.767873 10.308140 6.777412 27 C 4.880028 7.248862 6.573120 10.558001 7.394242 28 C 6.129724 8.535388 7.921594 11.895710 8.771854 29 C 6.575765 8.987855 8.559758 12.934516 9.560392 30 C 5.868086 8.212973 7.964355 12.740877 9.099209 31 C 4.528522 6.854993 6.612106 11.494070 7.768918 32 H 6.749536 7.925231 7.022338 8.811680 7.094447 33 H 5.745177 7.656554 7.228632 11.258692 8.076337 34 H 2.469004 4.220075 3.205840 7.110683 3.805755 35 H 2.119847 4.263611 4.330991 9.801678 5.703157 36 H 3.490552 1.079160 2.204014 6.596956 2.931538 37 H 4.821465 2.743585 2.723886 4.582665 2.157448 38 H 6.860638 5.068828 4.645556 2.670835 3.401869 39 H 6.182477 5.870403 4.631770 2.672966 3.401105 40 H 3.779348 4.020156 2.684686 4.592767 2.146740 41 H 4.903657 7.155057 6.305179 9.805961 6.940209 42 H 7.639347 10.053363 9.635627 13.953609 10.630650 43 H 6.506933 8.764953 8.657313 13.625831 9.867033 44 H 3.398065 5.168800 5.020388 9.876429 6.134017 45 H 2.560500 3.945770 3.543691 8.122169 4.482055 46 H 2.769921 4.798399 4.201917 8.595185 5.103463 47 H 2.685977 4.466572 4.389348 9.435866 5.581483 48 H 3.436686 5.699913 5.408047 10.257099 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040903 9.082721 9.042491 7.942150 6.732836 27 C 8.717586 9.627878 9.390114 8.176975 7.091294 28 C 10.097760 11.009899 10.750478 9.516797 8.453486 29 C 10.848418 11.859592 11.726868 10.548797 9.404978 30 C 10.320814 11.430471 11.459397 10.376069 9.145190 31 C 8.966024 10.097977 10.185437 9.152727 7.891720 32 H 7.855111 8.292041 8.021424 7.269386 6.775201 33 H 9.084485 10.038639 10.092031 9.194084 8.147738 34 H 5.126713 6.014286 5.856837 4.743267 3.560540 35 H 6.797676 8.066559 8.396306 7.543774 6.170807 36 H 2.929197 4.245968 5.260069 5.268875 4.273233 37 H 1.084096 2.132282 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282450 9.078476 8.709056 7.443281 6.458500 42 H 11.925473 12.926088 12.765317 11.566996 10.444358 43 H 11.040943 12.202744 12.315653 11.279314 10.015973 44 H 7.088933 8.242580 8.555257 7.784624 6.554401 45 H 5.413256 6.510762 6.810524 6.097415 4.912165 46 H 6.457250 7.444830 7.323611 6.168219 4.937908 47 H 6.777360 7.933154 8.086295 7.122030 5.809924 48 H 7.837636 8.941631 8.944127 7.835754 6.553176 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656171 5.649908 6.484492 7.252539 7.258363 33 H 3.142404 3.628087 4.034505 4.052579 3.612995 34 H 3.201415 3.615383 4.998364 5.879893 5.637554 35 H 2.759141 4.034347 4.986156 5.041293 4.089305 36 H 7.308599 8.324100 9.605187 10.027071 9.207990 37 H 8.336817 9.153538 10.518923 11.155231 10.503614 38 H 10.057931 10.648539 12.032142 12.851675 12.376158 39 H 8.168896 8.220471 9.508684 10.633680 10.601921 40 H 5.918585 6.161030 7.501559 8.503027 8.335581 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728192 3.972039 4.902320 4.955984 4.024013 45 H 3.460242 4.489881 5.708542 6.125552 5.417826 46 H 3.319333 3.650763 4.733176 5.439843 5.223308 47 H 4.010572 4.727225 5.639675 5.964324 5.413307 48 H 2.673693 3.195867 3.932197 4.244262 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509107 0.000000 33 H 3.124195 4.158894 0.000000 34 H 4.436717 4.949130 4.921884 0.000000 35 H 2.822886 7.125384 4.809202 3.502663 0.000000 36 H 7.853018 8.730455 8.587301 5.259496 5.208008 37 H 9.127602 8.313454 9.264114 5.654021 6.806369 38 H 11.028580 9.041780 10.877285 7.036091 8.933871 39 H 9.453523 7.321915 9.464145 5.025966 8.083247 40 H 7.140062 6.421627 7.561818 2.777162 5.630801 41 H 3.363076 5.298612 4.172484 3.177013 4.518753 42 H 3.383904 8.037475 4.816952 6.932153 6.048092 43 H 2.131886 8.047896 4.133114 6.555890 4.557086 44 H 2.787644 5.156050 2.701674 3.637427 2.575943 45 H 4.093565 4.586324 3.795191 2.552134 3.022841 46 H 4.244913 7.387763 6.231209 2.675519 3.059591 47 H 4.434735 8.578296 6.847063 3.910612 2.518629 48 H 3.076733 7.890729 5.746373 3.774054 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317746 0.000000 38 H 4.710030 2.458079 0.000000 39 H 6.280592 4.949823 4.294459 0.000000 40 H 4.741469 4.290158 4.949890 2.472455 0.000000 41 H 8.230991 8.829790 10.121363 7.384083 5.482564 42 H 11.088494 12.237623 13.923263 11.611232 9.522300 43 H 9.710557 11.139536 13.116379 11.558371 9.249100 44 H 6.064579 7.097519 9.047545 8.299538 6.114880 45 H 4.854265 5.511568 7.327013 6.669347 4.602968 46 H 5.806708 6.889498 8.470137 6.394055 4.056498 47 H 5.354203 6.961457 8.863258 7.540245 5.150392 48 H 6.693286 8.112035 9.929968 8.103284 5.716632 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461776 5.954636 4.498820 0.000000 45 H 4.572744 7.183108 6.061507 1.771511 0.000000 46 H 3.491740 6.394770 6.057134 4.763918 4.402880 47 H 4.895610 6.878806 5.992301 4.923309 4.823436 48 H 3.557414 5.140399 4.555959 4.423718 4.740252 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4979484452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000001 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 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3160 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000376 -0.000000515 -0.000000464 2 9 0.000000027 0.000000127 -0.000000241 3 9 0.000000792 0.000000794 0.000000255 4 8 0.000000361 0.000000273 -0.000000007 5 7 -0.000000404 0.000000654 0.000000435 6 7 -0.000000252 0.000000097 0.000000918 7 7 -0.000000393 0.000000725 0.000001044 8 7 -0.000000299 -0.000000095 -0.000000532 9 7 -0.000000454 -0.000000306 -0.000000101 10 6 -0.000000333 0.000000002 0.000000289 11 6 -0.000000361 -0.000000413 0.000000362 12 6 0.000000034 -0.000000038 0.000000020 13 6 -0.000000371 0.000000128 0.000000158 14 6 0.000000351 0.000000212 -0.000000185 15 6 0.000000153 0.000000027 -0.000000312 16 6 0.000000352 -0.000000526 -0.000000183 17 6 -0.000000187 -0.000000467 -0.000000619 18 6 -0.000000057 -0.000000484 -0.000000185 19 6 -0.000000304 -0.000000454 0.000000007 20 6 -0.000000249 -0.000000321 -0.000000358 21 6 -0.000000379 -0.000000718 -0.000000248 22 6 -0.000000573 -0.000000489 -0.000000287 23 6 -0.000000222 -0.000000410 -0.000000106 24 6 -0.000000237 -0.000000147 -0.000000183 25 6 0.000000127 -0.000000160 -0.000000214 26 6 0.000000466 0.000000167 0.000000089 27 6 0.000000458 0.000000374 0.000000232 28 6 0.000000233 0.000000748 0.000000479 29 6 0.000000589 0.000000583 0.000000086 30 6 0.000000370 0.000000397 0.000000222 31 6 0.000000190 0.000000382 -0.000000069 32 1 -0.000000430 0.000000317 0.000000863 33 1 -0.000000098 0.000000401 0.000000589 34 1 0.000000088 0.000000031 -0.000000091 35 1 0.000000113 -0.000000140 -0.000000211 36 1 -0.000000327 -0.000000648 -0.000000594 37 1 -0.000000442 -0.000000775 -0.000000304 38 1 -0.000000593 -0.000000712 -0.000000228 39 1 0.000000036 -0.000000033 -0.000000046 40 1 0.000000110 -0.000000069 -0.000000062 41 1 0.000000388 0.000000518 0.000000272 42 1 0.000000591 0.000000741 0.000000317 43 1 0.000000319 0.000000379 0.000000115 44 1 -0.000000194 -0.000000131 0.000000271 45 1 -0.000000267 -0.000000141 0.000000123 46 1 0.000000567 0.000000108 -0.000000309 47 1 0.000000552 -0.000000077 -0.000000597 48 1 0.000000534 0.000000083 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000108 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 5.50D-11 DEPred=-2.24D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.78734608D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26424 0.73576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.285380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928298 6.666321 2 9 0 -2.012127 10.806859 2.820626 3 9 0 2.347931 9.408352 -0.072977 4 8 0 1.087462 8.426230 4.446923 5 7 0 1.127602 11.186086 5.097251 6 7 0 2.117632 10.906771 5.974740 7 7 0 2.737424 12.579390 4.591098 8 7 0 -0.487010 7.382615 6.488845 9 7 0 3.761060 4.252747 12.000349 10 6 0 3.055602 11.765457 5.631111 11 6 0 1.519799 12.182376 4.282822 12 6 0 -0.105038 10.428604 5.106125 13 6 0 -0.056470 9.192658 4.168624 14 6 0 -1.346574 8.331814 4.367059 15 6 0 -1.353523 7.107227 3.441438 16 6 0 -1.470718 7.876735 5.798019 17 6 0 -2.190351 7.236024 8.031309 18 6 0 -0.870741 7.019002 7.765154 19 6 0 2.981798 4.723983 11.286727 20 6 0 0.123782 6.437850 8.684455 21 6 0 -0.112240 6.381145 10.061849 22 6 0 0.818511 5.818571 10.917109 23 6 0 2.013405 5.306753 10.403150 24 6 0 2.264216 5.366795 9.030206 25 6 0 1.324723 5.928548 8.182369 26 6 0 0.058020 9.654069 2.719146 27 6 0 1.168255 9.311373 1.951943 28 6 0 1.265860 9.754698 0.644582 29 6 0 0.293961 10.539137 0.050131 30 6 0 -0.818776 10.888927 0.804410 31 6 0 -0.913280 10.444056 2.109434 32 1 0 4.001381 11.812094 6.152074 33 1 0 0.892593 12.581574 3.498824 34 1 0 0.947415 8.008166 5.317037 35 1 0 -2.208150 8.960406 4.132006 36 1 0 -2.740272 7.011995 8.932410 37 1 0 -1.024488 6.795802 10.475525 38 1 0 0.629857 5.780436 11.983608 39 1 0 3.192032 4.971300 8.633542 40 1 0 1.514425 5.970868 7.117122 41 1 0 1.950696 8.702588 2.383678 42 1 0 0.410663 10.865255 -0.976108 43 1 0 -1.614036 11.500563 0.395470 44 1 0 -0.926988 11.085919 4.822147 45 1 0 -0.255373 10.105005 6.135537 46 1 0 -0.463331 6.500797 3.615263 47 1 0 -2.237207 6.493050 3.627219 48 1 0 -1.365136 7.414040 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898978 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233165 4.794042 0.000000 5 N 5.467660 3.896759 5.601857 2.835726 0.000000 6 N 5.938904 5.197435 6.234836 3.090074 1.352097 7 N 7.652150 5.369792 5.653387 4.471230 2.188382 8 N 2.551974 5.244736 7.429536 2.781643 4.360034 9 N 9.344391 12.670966 13.203878 9.034397 10.132080 10 C 7.221297 5.873637 6.212356 4.052938 2.082753 11 C 6.630927 4.062581 5.230104 3.784504 1.345254 12 C 4.112735 3.000595 5.820744 2.422004 1.446810 13 C 4.043136 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875562 2.437175 3.847285 15 C 3.701188 3.808733 5.598843 2.951132 5.053196 16 C 1.736481 4.212318 7.169137 2.944773 4.265460 17 C 1.719293 6.319323 9.539101 5.000846 5.934685 18 C 2.540948 6.332376 8.803700 4.101891 5.336260 19 C 8.190419 11.559218 12.303982 8.004877 9.138185 20 C 3.986012 7.618061 9.511222 4.779018 6.035018 21 C 4.702220 8.696657 10.859610 6.095003 7.019395 22 C 6.074579 9.922125 11.662231 6.981083 7.923162 23 C 6.760692 10.195624 11.255410 6.787131 7.968925 24 C 6.291608 9.297327 9.960378 5.634836 7.115067 25 C 4.977277 7.980024 9.017025 4.499808 6.099059 26 C 5.267770 2.371651 3.619395 2.356385 3.024313 27 C 6.426002 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031681 4.679129 29 C 7.827365 3.614604 2.347897 4.942247 5.156251 30 C 6.911638 2.344343 3.604156 4.792339 4.722835 31 C 5.598153 1.358265 4.058460 3.679462 3.693624 32 H 7.999948 6.947757 6.874819 4.781479 3.124604 33 H 6.828890 3.470874 4.994508 4.266585 2.134850 34 H 4.147478 4.777409 5.742318 0.975443 3.190603 35 H 2.841472 2.273221 6.216141 3.353442 4.124632 36 H 2.455449 7.230843 10.617407 6.063926 6.862355 37 H 4.426257 8.698361 11.378467 6.592622 7.268556 38 H 6.772888 10.779854 12.707273 8.000703 8.768735 39 H 7.115423 9.743049 9.808334 5.821816 7.442499 40 H 4.917056 7.367718 8.013024 3.652542 5.606070 41 H 6.571879 4.508087 2.586707 2.253559 3.769447 42 H 8.859227 4.504276 2.586739 5.984660 6.123938 43 H 7.343920 2.553641 4.504882 5.758809 5.451809 44 H 4.190502 2.293793 6.123852 3.357491 2.075344 45 H 3.522602 3.816728 6.768172 2.733662 2.039459 46 H 4.200993 4.644609 5.473589 2.608431 5.165201 47 H 3.440698 4.394337 6.573730 3.932242 5.958819 48 H 4.593716 3.480173 4.883790 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403506 0.000000 9 N 9.126053 11.192757 7.630127 0.000000 10 C 1.317273 1.358438 5.700448 9.874495 0.000000 11 C 2.201627 1.317294 5.650798 11.289928 2.085760 12 C 2.433804 3.601489 3.366877 10.030864 3.471661 13 C 3.305595 4.410701 2.974062 10.015596 4.294549 14 C 4.606058 5.896706 2.478266 10.049568 5.724236 15 C 5.736121 6.928358 3.180153 10.371209 6.777474 16 C 4.699852 6.424958 1.299645 8.886713 5.969722 17 C 6.021841 8.041740 2.302619 7.750645 7.334625 18 C 5.220221 7.349245 1.381459 6.858762 6.519136 19 C 8.197003 10.324660 6.490040 1.156965 9.031821 20 C 5.593680 7.829765 2.467054 5.385128 6.804548 21 C 6.492926 8.744596 3.729579 4.826003 7.658817 22 C 7.211415 9.455651 4.874437 3.504826 8.265095 23 C 7.140159 9.337848 5.087540 2.591577 8.097739 24 C 6.328404 8.482402 4.253386 3.507619 7.288553 25 C 5.503184 7.689386 2.874841 4.829183 6.601088 26 C 4.050946 4.386447 4.434770 11.359027 4.682200 27 C 4.430520 4.484123 5.200335 11.544816 4.808417 28 C 5.519364 5.071427 6.546353 12.862772 5.666727 29 C 6.209825 5.545586 7.213223 13.940846 6.346484 30 C 5.946017 5.462895 6.687083 13.797203 6.251091 31 C 4.933673 4.903667 5.360351 12.570280 5.468119 32 H 2.097515 2.150112 6.315010 9.560533 1.080776 33 H 3.230456 2.143937 6.154080 12.242278 3.145044 34 H 3.194354 4.962581 1.954999 8.166176 4.319760 35 H 5.088851 6.145447 3.317595 10.940948 6.150017 36 H 6.893208 8.935773 3.344482 7.700195 8.190612 37 H 6.857846 9.067985 4.065323 5.629714 8.050649 38 H 8.037368 10.262399 5.831534 3.484041 9.058639 39 H 6.591918 8.627344 4.893824 3.489340 7.429251 40 H 5.102160 7.179770 2.528538 5.643156 6.177436 41 H 4.216873 4.530037 4.953497 10.749830 4.598674 42 H 7.157496 6.272627 8.286140 14.944525 7.173660 43 H 6.738412 6.140225 7.440221 14.700193 7.020514 44 H 3.260411 3.963806 4.084840 10.963421 4.120342 45 H 2.509948 4.179080 2.754975 9.207425 3.738195 46 H 5.625044 6.938760 3.005934 9.654474 6.645538 47 H 6.629963 7.919568 3.470363 10.540752 7.734835 48 H 6.094972 6.952549 4.187805 11.337927 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527188 1.506703 2.481805 17 C 7.230682 4.806016 4.827235 3.916559 4.667310 18 C 6.670963 4.391141 4.280519 3.673818 4.351481 19 C 10.335364 8.959414 8.936863 8.923735 9.274881 20 C 7.370402 5.364972 5.292843 4.938517 5.488145 21 C 8.349550 6.398530 6.529764 6.144861 6.774794 22 C 9.219739 7.474816 7.595532 7.342147 7.890756 23 C 9.218256 7.666787 7.632427 7.541541 7.939984 24 C 8.339302 6.828886 6.607404 6.601066 6.881240 25 C 7.372577 5.635424 5.354648 5.241002 5.571240 26 C 3.312736 2.514788 1.525449 2.537097 3.000093 27 C 3.714732 3.580270 2.535294 3.621697 3.665545 28 C 4.381197 4.715811 3.805695 4.765108 4.657539 29 C 4.703040 5.072918 4.347159 5.118546 5.098350 30 C 4.386489 4.384754 3.844005 4.416998 4.641241 31 C 3.696653 3.103812 2.557417 3.121888 3.619734 32 H 3.128812 4.457660 5.221272 6.625652 7.626161 33 H 1.080463 2.866002 3.582472 4.881410 5.917500 34 H 4.338347 2.647765 1.931232 2.503915 3.102238 35 H 4.929649 2.743646 2.164489 1.092104 2.154425 36 H 8.154736 5.766986 5.886573 4.952448 5.664179 37 H 8.592912 6.547755 6.816082 6.306855 7.048661 38 H 10.053803 8.333386 8.555015 8.272099 8.869208 39 H 8.586311 7.286666 6.950404 7.077773 7.223725 40 H 6.827600 5.151522 4.641259 4.617600 4.798656 41 H 3.987648 3.823204 2.730369 3.865652 3.818625 42 H 5.533654 6.119654 5.429922 6.168925 6.062164 43 H 5.039573 5.061268 4.689256 5.087831 5.352306 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177312 2.731746 4.177412 46 H 6.054650 4.216481 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540447 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397762 26 C 3.869808 6.254692 5.767874 10.308136 6.777411 27 C 4.880027 7.248861 6.573119 10.557996 7.394239 28 C 6.129724 8.535387 7.921593 11.895704 8.771852 29 C 6.575766 8.987856 8.559759 12.934511 9.560391 30 C 5.868088 8.212976 7.964356 12.740873 9.099209 31 C 4.528525 6.854996 6.612108 11.494067 7.768918 32 H 6.749539 7.925243 7.022345 8.811670 7.094451 33 H 5.745176 7.656557 7.228632 11.258683 8.076335 34 H 2.469005 4.220076 3.205840 7.110680 3.805755 35 H 2.119847 4.263610 4.330991 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931541 37 H 4.821472 2.743578 2.723888 4.582664 2.157448 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182473 5.870409 4.631771 2.672967 3.401105 40 H 3.779344 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155055 6.305177 9.805954 6.940205 42 H 7.639348 10.053364 9.635627 13.953604 10.630649 43 H 6.506935 8.764956 8.657316 13.625828 9.867033 44 H 3.398063 5.168800 5.020385 9.876418 6.134011 45 H 2.560502 3.945775 3.543691 8.122157 4.482050 46 H 2.769921 4.798398 4.201919 8.595193 5.103467 47 H 2.685975 4.466566 4.389346 9.435871 5.581483 48 H 3.436685 5.699910 5.408048 10.257105 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040915 9.082730 9.042488 7.942134 6.732819 27 C 8.717596 9.627885 9.390109 8.176957 7.091276 28 C 10.097769 11.009906 10.750473 9.516780 8.453468 29 C 10.848429 11.859600 11.726864 10.548781 9.404962 30 C 10.320827 11.430481 11.459394 10.376054 9.145175 31 C 8.966037 10.097987 10.185435 9.152712 7.891705 32 H 7.855153 8.292077 8.021418 7.269338 6.775154 33 H 9.084510 10.038658 10.092024 9.194051 8.147705 34 H 5.126725 6.014295 5.856834 4.743251 3.560520 35 H 6.797681 8.066562 8.396306 7.543770 6.170802 36 H 2.929190 4.245966 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282458 9.078482 8.709050 7.443261 6.458480 42 H 11.925484 12.926096 12.765313 11.566980 10.444342 43 H 11.040956 12.202753 12.315651 11.279300 10.015960 44 H 7.088949 8.242590 8.555247 7.784595 6.554370 45 H 5.413276 6.510774 6.810514 6.097383 4.912130 46 H 6.457249 7.444831 7.323617 6.168232 4.937922 47 H 6.777350 7.933147 8.086299 7.122045 5.809940 48 H 7.837636 8.941632 8.944132 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656162 5.649895 6.484476 7.252524 7.258351 33 H 3.142403 3.628091 4.034508 4.052579 3.612991 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986158 5.041296 4.089309 36 H 7.308600 8.324099 9.605186 10.027073 9.207992 37 H 8.336841 9.153560 10.518944 11.155255 10.503639 38 H 10.057946 10.648553 12.032156 12.851691 12.376174 39 H 8.168870 8.220442 9.508655 10.633653 10.601896 40 H 5.918554 6.160997 7.501528 8.502999 8.335554 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972042 4.902324 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319331 3.650759 4.733172 5.439839 5.223306 47 H 4.010574 4.727226 5.639676 5.964327 5.413310 48 H 2.673696 3.195870 3.932200 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509098 0.000000 33 H 3.124190 4.158894 0.000000 34 H 4.436717 4.949128 4.921886 0.000000 35 H 2.822889 7.125383 4.809198 3.502663 0.000000 36 H 7.853021 8.730470 8.587303 5.259497 5.208007 37 H 9.127628 8.313530 9.264163 5.654045 6.806379 38 H 11.028596 9.041840 10.877319 7.036107 8.933877 39 H 9.453498 7.321830 9.464091 5.025939 8.083240 40 H 7.140035 6.421542 7.561759 2.777119 5.630793 41 H 3.363076 5.298598 4.172489 3.177010 4.518753 42 H 3.383904 8.037458 4.816951 6.932152 6.048096 43 H 2.131886 8.047885 4.133108 6.555889 4.557090 44 H 2.787648 5.156051 2.701674 3.637425 2.575941 45 H 4.093568 4.586326 3.795191 2.552131 3.022843 46 H 4.244911 7.387757 6.231207 2.675519 3.059591 47 H 4.434738 8.578293 6.847062 3.910611 2.518631 48 H 3.076734 7.890726 5.746373 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317726 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829809 10.121376 7.384052 5.482529 42 H 11.088495 12.237646 13.923278 11.611205 9.522273 43 H 9.710561 11.139562 13.116396 11.558347 9.249075 44 H 6.064579 7.097555 9.047566 8.299495 6.114831 45 H 4.854269 5.511611 7.327037 6.669300 4.602911 46 H 5.806707 6.889493 8.470135 6.394073 4.056521 47 H 5.354197 6.961439 8.863245 7.540267 5.150421 48 H 6.693283 8.112033 9.929967 8.103295 5.716646 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954641 4.498825 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491735 6.394767 6.057132 4.763916 4.402879 47 H 4.895609 6.878809 5.992306 4.923309 4.823436 48 H 3.557417 5.140402 4.555961 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982740082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000017 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000122 -0.000000488 -0.000000506 2 9 0.000000135 0.000000054 -0.000000142 3 9 0.000000705 0.000000832 0.000000323 4 8 0.000000235 0.000000233 0.000000064 5 7 -0.000000328 0.000000319 0.000000439 6 7 -0.000000257 0.000000121 0.000000724 7 7 -0.000000294 0.000000511 0.000000915 8 7 -0.000000021 -0.000000214 -0.000000278 9 7 -0.000000275 -0.000000444 0.000000087 10 6 -0.000000422 0.000000182 0.000000530 11 6 -0.000000246 0.000000027 0.000000431 12 6 -0.000000166 -0.000000058 0.000000076 13 6 -0.000000026 0.000000138 0.000000036 14 6 0.000000227 0.000000026 -0.000000222 15 6 0.000000333 0.000000024 -0.000000378 16 6 -0.000000053 -0.000000269 -0.000000391 17 6 -0.000000104 -0.000000572 -0.000000596 18 6 -0.000000195 -0.000000441 -0.000000063 19 6 -0.000000767 -0.000000136 -0.000000449 20 6 -0.000000201 -0.000000347 -0.000000393 21 6 -0.000000338 -0.000000598 -0.000000268 22 6 -0.000000195 -0.000000612 -0.000000285 23 6 -0.000000202 -0.000000437 -0.000000066 24 6 -0.000000243 -0.000000240 0.000000071 25 6 0.000000030 -0.000000269 -0.000000088 26 6 0.000000335 0.000000226 0.000000073 27 6 0.000000395 0.000000454 0.000000237 28 6 0.000000433 0.000000664 0.000000357 29 6 0.000000544 0.000000614 0.000000145 30 6 0.000000345 0.000000416 0.000000135 31 6 0.000000130 0.000000296 0.000000113 32 1 -0.000000468 0.000000325 0.000000859 33 1 -0.000000160 0.000000327 0.000000552 34 1 0.000000079 0.000000056 -0.000000025 35 1 0.000000132 -0.000000134 -0.000000257 36 1 -0.000000303 -0.000000696 -0.000000586 37 1 -0.000000458 -0.000000656 -0.000000338 38 1 -0.000000563 -0.000000627 -0.000000307 39 1 -0.000000105 -0.000000081 -0.000000041 40 1 0.000000044 -0.000000122 -0.000000132 41 1 0.000000386 0.000000530 0.000000237 42 1 0.000000594 0.000000745 0.000000279 43 1 0.000000330 0.000000367 0.000000084 44 1 -0.000000194 -0.000000088 0.000000201 45 1 -0.000000235 -0.000000146 0.000000108 46 1 0.000000500 0.000000119 -0.000000324 47 1 0.000000497 -0.000000067 -0.000000579 48 1 0.000000529 0.000000141 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000091 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= -4.27D-11 DEPred=-4.29D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 7.64D-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 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.63629152D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46620 0.53380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 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D115 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.802874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973635 7.928292 6.666317 2 9 0 -2.012126 10.806860 2.820628 3 9 0 2.347934 9.408361 -0.072974 4 8 0 1.087462 8.426227 4.446921 5 7 0 1.127598 11.186084 5.097253 6 7 0 2.117631 10.906770 5.974739 7 7 0 2.737413 12.579396 4.591100 8 7 0 -0.487010 7.382609 6.488841 9 7 0 3.761058 4.252752 12.000352 10 6 0 3.055598 11.765458 5.631108 11 6 0 1.519791 12.182377 4.282824 12 6 0 -0.105039 10.428598 5.106129 13 6 0 -0.056470 9.192655 4.168624 14 6 0 -1.346574 8.331809 4.367056 15 6 0 -1.353519 7.107224 3.441432 16 6 0 -1.470718 7.876728 5.798015 17 6 0 -2.190350 7.236021 8.031306 18 6 0 -0.870740 7.018999 7.765152 19 6 0 2.981797 4.723986 11.286729 20 6 0 0.123783 6.437849 8.684454 21 6 0 -0.112230 6.381169 10.061851 22 6 0 0.818521 5.818596 10.917111 23 6 0 2.013405 5.306755 10.403151 24 6 0 2.264205 5.366772 9.030204 25 6 0 1.324713 5.928524 8.182366 26 6 0 0.058020 9.654070 2.719147 27 6 0 1.168256 9.311376 1.951945 28 6 0 1.265863 9.754705 0.644585 29 6 0 0.293965 10.539147 0.050135 30 6 0 -0.818773 10.888934 0.804414 31 6 0 -0.913279 10.444059 2.109437 32 1 0 4.001378 11.812098 6.152069 33 1 0 0.892581 12.581575 3.498829 34 1 0 0.947414 8.008159 5.317033 35 1 0 -2.208150 8.960400 4.132003 36 1 0 -2.740270 7.011993 8.932408 37 1 0 -1.024469 6.795845 10.475526 38 1 0 0.629876 5.780481 11.983613 39 1 0 3.192013 4.971259 8.633539 40 1 0 1.514406 5.970825 7.117117 41 1 0 1.950697 8.702589 2.383678 42 1 0 0.410668 10.865268 -0.976102 43 1 0 -1.614032 11.500571 0.395475 44 1 0 -0.926992 11.085911 4.822156 45 1 0 -0.255369 10.104995 6.135540 46 1 0 -0.463327 6.500794 3.615258 47 1 0 -2.237203 6.493046 3.627211 48 1 0 -1.365130 7.414039 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898978 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654692 4.233165 4.794041 0.000000 5 N 5.467658 3.896755 5.601854 2.835728 0.000000 6 N 5.938906 5.197432 6.234830 3.090076 1.352096 7 N 7.652148 5.369784 5.653383 4.471235 2.188382 8 N 2.551974 5.244737 7.429535 2.781643 4.360034 9 N 9.344389 12.670964 13.203879 9.034397 10.132077 10 C 7.221298 5.873630 6.212346 4.052940 2.082752 11 C 6.630923 4.062573 5.230102 3.784507 1.345254 12 C 4.112731 3.000596 5.820744 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437175 3.847285 15 C 3.701191 3.808736 5.598843 2.951129 5.053196 16 C 1.736481 4.212320 7.169137 2.944773 4.265461 17 C 1.719293 6.319322 9.539101 5.000846 5.934682 18 C 2.540948 6.332375 8.803700 4.101890 5.336257 19 C 8.190418 11.559217 12.303983 8.004877 9.138182 20 C 3.986012 7.618059 9.511222 4.779018 6.035014 21 C 4.702220 8.696646 10.859602 6.094994 7.019374 22 C 6.074579 9.922116 11.662225 6.981076 7.923144 23 C 6.760691 10.195622 11.255410 6.787131 7.968922 24 C 6.291606 9.297333 9.960387 5.634845 7.115081 25 C 4.977275 7.980031 9.017033 4.499818 6.099075 26 C 5.267769 2.371651 3.619395 2.356385 3.024310 27 C 6.426001 3.620209 2.345494 2.648570 3.661850 28 C 7.587515 4.072764 1.343772 4.031680 4.679125 29 C 7.827365 3.614604 2.347897 4.942246 5.156246 30 C 6.911638 2.344343 3.604156 4.792339 4.722830 31 C 5.598152 1.358265 4.058460 3.679462 3.693619 32 H 7.999950 6.947751 6.874808 4.781481 3.124603 33 H 6.828883 3.470863 4.994509 4.266588 2.134850 34 H 4.147477 4.777410 5.742317 0.975443 3.190608 35 H 2.841472 2.273223 6.216141 3.353442 4.124632 36 H 2.455449 7.230842 10.617406 6.063925 6.862351 37 H 4.426257 8.698343 11.378453 6.592607 7.268522 38 H 6.772888 10.779841 12.707263 8.000693 8.768707 39 H 7.115421 9.743061 9.808349 5.821831 7.442525 40 H 4.917053 7.367733 8.013041 3.652564 5.606103 41 H 6.571878 4.508087 2.586707 2.253558 3.769446 42 H 8.859227 4.504276 2.586739 5.984659 6.123933 43 H 7.343920 2.553641 4.504882 5.758808 5.451803 44 H 4.190493 2.293796 6.123857 3.357491 2.075344 45 H 3.522603 3.816734 6.768171 2.733659 2.039458 46 H 4.200995 4.644613 5.473591 2.608429 5.165201 47 H 3.440702 4.394341 6.573729 3.932240 5.958819 48 H 4.593719 3.480177 4.883789 3.354574 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412275 6.403509 0.000000 9 N 9.126052 11.192760 7.630127 0.000000 10 C 1.317273 1.358438 5.700451 9.874498 0.000000 11 C 2.201627 1.317294 5.650799 11.289927 2.085759 12 C 2.433803 3.601489 3.366874 10.030857 3.471660 13 C 3.305595 4.410702 2.974061 10.015594 4.294548 14 C 4.606060 5.896706 2.478266 10.049568 5.724237 15 C 5.736121 6.928358 3.180154 10.371211 6.777473 16 C 4.699855 6.424960 1.299645 8.886713 5.969725 17 C 6.021841 8.041737 2.302619 7.750644 7.334625 18 C 5.220221 7.349245 1.381459 6.858761 6.519137 19 C 8.197002 10.324662 6.490040 1.156965 9.031823 20 C 5.593679 7.829765 2.467054 5.385128 6.804549 21 C 6.492906 8.744576 3.729576 4.826003 7.658798 22 C 7.211397 9.455633 4.874436 3.504826 8.265078 23 C 7.140158 9.337849 5.087539 2.591577 8.097741 24 C 6.328422 8.482424 4.253387 3.507619 7.288576 25 C 5.503206 7.689410 2.874844 4.829183 6.601112 26 C 4.050942 4.386444 4.434770 11.359027 4.682195 27 C 4.430516 4.484122 5.200334 11.544817 4.808411 28 C 5.519357 5.071422 6.546353 12.862773 5.666718 29 C 6.209818 5.545577 7.213223 13.940846 6.346473 30 C 5.946011 5.462885 6.687084 13.797202 6.251081 31 C 4.933668 4.903659 5.360351 12.570279 5.468112 32 H 2.097514 2.150111 6.315015 9.560538 1.080776 33 H 3.230456 2.143937 6.154079 12.242277 3.145044 34 H 3.194360 4.962589 1.954998 8.166176 4.319766 35 H 5.088852 6.145446 3.317595 10.940947 6.150017 36 H 6.893208 8.935769 3.344482 7.700192 8.190611 37 H 6.857811 9.067948 4.065318 5.629715 8.050614 38 H 8.037339 10.262369 5.831532 3.484041 9.058609 39 H 6.591950 8.627383 4.893827 3.489340 7.429290 40 H 5.102201 7.179813 2.528543 5.643156 6.177480 41 H 4.216871 4.530040 4.953496 10.749831 4.598671 42 H 7.157488 6.272616 8.286140 14.944525 7.173647 43 H 6.738405 6.140213 7.440222 14.700192 7.020503 44 H 3.260410 3.963805 4.084834 10.963411 4.120341 45 H 2.509946 4.179079 2.754971 9.207413 3.738193 46 H 5.625044 6.938762 3.005934 9.654477 6.645538 47 H 6.629965 7.919568 3.470364 10.540756 7.734835 48 H 6.094970 6.952546 4.187805 11.337929 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552041 0.000000 14 C 4.801043 2.546402 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975874 2.527188 1.506703 2.481805 17 C 7.230677 4.806010 4.827233 3.916559 4.667314 18 C 6.670960 4.391135 4.280518 3.673818 4.351483 19 C 10.335363 8.959407 8.936861 8.923735 9.274883 20 C 7.370399 5.364965 5.292842 4.938517 5.488147 21 C 8.349530 6.398509 6.529754 6.144858 6.774798 22 C 9.219720 7.474797 7.595523 7.342145 7.890760 23 C 9.218254 7.666780 7.632426 7.541541 7.939986 24 C 8.339318 6.828892 6.607411 6.601069 6.881240 25 C 7.372595 5.635432 5.354656 5.241005 5.571240 26 C 3.312732 2.514789 1.525448 2.537097 3.000094 27 C 3.714730 3.580271 2.535293 3.621696 3.665544 28 C 4.381193 4.715811 3.805695 4.765108 4.657540 29 C 4.703032 5.072918 4.347159 5.118546 5.098353 30 C 4.386480 4.384754 3.844005 4.416999 4.641245 31 C 3.696646 3.103813 2.557418 3.121889 3.619737 32 H 3.128811 4.457659 5.221271 6.625653 7.626160 33 H 1.080463 2.866002 3.582471 4.881408 5.917498 34 H 4.338352 2.647765 1.931232 2.503913 3.102234 35 H 4.929647 2.743648 2.164489 1.092104 2.154425 36 H 8.154730 5.766979 5.886571 4.952448 5.664183 37 H 8.592876 6.547722 6.816064 6.306848 7.048667 38 H 10.053774 8.333360 8.555002 8.272095 8.869214 39 H 8.586342 7.286681 6.950417 7.077778 7.223723 40 H 6.827636 5.151545 4.641277 4.617606 4.798651 41 H 3.987650 3.823204 2.730369 3.865651 3.818623 42 H 5.533646 6.119654 5.429922 6.168927 6.062167 43 H 5.039562 5.061269 4.689257 5.087833 5.352310 44 H 2.734933 1.090096 2.183881 2.822808 4.232999 45 H 3.301403 1.089498 2.177312 2.731749 4.177414 46 H 6.054650 4.216481 2.778104 2.167474 1.091061 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607510 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403438 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933046 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397761 26 C 3.869808 6.254691 5.767873 10.308135 6.777410 27 C 4.880027 7.248860 6.573118 10.557996 7.394239 28 C 6.129724 8.535387 7.921593 11.895705 8.771851 29 C 6.575767 8.987856 8.559758 12.934511 9.560391 30 C 5.868089 8.212975 7.964356 12.740872 9.099209 31 C 4.528525 6.854995 6.612107 11.494065 7.768917 32 H 6.749543 7.925245 7.022348 8.811674 7.094454 33 H 5.745174 7.656550 7.228628 11.258681 8.076331 34 H 2.469004 4.220075 3.205839 7.110680 3.805754 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596958 2.931539 37 H 4.821468 2.743582 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870405 4.631770 2.672966 3.401105 40 H 3.779347 4.020160 2.684687 4.592767 2.146740 41 H 4.903654 7.155054 6.305176 9.805955 6.940205 42 H 7.639349 10.053364 9.635627 13.953604 10.630648 43 H 6.506937 8.764956 8.657315 13.625827 9.867033 44 H 3.398058 5.168788 5.020375 9.876407 6.134000 45 H 2.560503 3.945770 3.543683 8.122145 4.482040 46 H 2.769921 4.798401 4.201921 8.595195 5.103470 47 H 2.685976 4.466572 4.389351 9.435875 5.581488 48 H 3.436685 5.699913 5.408049 10.257106 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040905 9.082722 9.042487 7.942141 6.732827 27 C 8.717588 9.627878 9.390109 8.176965 7.091285 28 C 10.097761 11.009899 10.750473 9.516788 8.453477 29 C 10.848420 11.859592 11.726863 10.548789 9.404970 30 C 10.320818 11.430472 11.459393 10.376061 9.145183 31 C 8.966027 10.097978 10.185434 9.152719 7.891713 32 H 7.855135 8.292061 8.021422 7.269364 6.775182 33 H 9.084488 10.038639 10.092021 9.194065 8.147720 34 H 5.126718 6.014289 5.856834 4.743259 3.560529 35 H 6.797677 8.066559 8.396305 7.543772 6.170805 36 H 2.929194 4.245967 5.260071 5.268879 4.273237 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282451 9.078475 8.709050 7.443270 6.458489 42 H 11.925475 12.926088 12.765313 11.566988 10.444350 43 H 11.040947 12.202745 12.315650 11.279307 10.015968 44 H 7.088923 8.242566 8.555237 7.784597 6.554375 45 H 5.413251 6.510751 6.810502 6.097384 4.912135 46 H 6.457254 7.444836 7.323620 6.168231 4.937920 47 H 6.777361 7.933157 8.086304 7.122043 5.809937 48 H 7.837639 8.941635 8.944134 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656157 5.649888 6.484465 7.252511 7.258340 33 H 3.142401 3.628091 4.034507 4.052573 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308599 8.324098 9.605186 10.027072 9.207992 37 H 8.336824 9.153544 10.518929 11.155239 10.503622 38 H 10.057934 10.648542 12.032144 12.851678 12.376161 39 H 8.168883 8.220457 9.508670 10.633667 10.601909 40 H 5.918571 6.161015 7.501546 8.503015 8.335570 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728198 3.972046 4.902329 4.955994 4.024023 45 H 3.460244 4.489879 5.708541 6.125554 5.417831 46 H 3.319332 3.650760 4.733174 5.439843 5.223310 47 H 4.010574 4.727225 5.639677 5.964329 5.413313 48 H 2.673696 3.195868 3.932199 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949135 4.921890 0.000000 35 H 2.822890 7.125384 4.809194 3.502662 0.000000 36 H 7.853020 8.730471 8.587295 5.259496 5.208007 37 H 9.127611 8.313495 9.264126 5.654031 6.806371 38 H 11.028583 9.041811 10.877290 7.036097 8.933872 39 H 9.453511 7.321874 9.464118 5.025953 8.083244 40 H 7.140051 6.421589 7.561791 2.777141 5.630799 41 H 3.363076 5.298595 4.172493 3.177008 4.518751 42 H 3.383904 8.037444 4.816945 6.932151 6.048096 43 H 2.131886 8.047873 4.133097 6.555889 4.557092 44 H 2.787653 5.156050 2.701675 3.637425 2.575941 45 H 4.093570 4.586324 3.795191 2.552129 3.022849 46 H 4.244914 7.387757 6.231207 2.675514 3.059591 47 H 4.434740 8.578294 6.847059 3.910607 2.518630 48 H 3.076737 7.890722 5.746370 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317738 0.000000 38 H 4.710027 2.458078 0.000000 39 H 6.280597 4.949823 4.294459 0.000000 40 H 4.741475 4.290158 4.949890 2.472455 0.000000 41 H 8.230988 8.829795 10.121365 7.384067 5.482547 42 H 11.088495 12.237631 13.923266 11.611220 9.522289 43 H 9.710560 11.139545 13.116383 11.558360 9.249091 44 H 6.064566 7.097517 9.047535 8.299507 6.114849 45 H 4.854263 5.511575 7.327007 6.669309 4.602929 46 H 5.806710 6.889500 8.470142 6.394070 4.056514 47 H 5.354204 6.961453 8.863258 7.540261 5.150411 48 H 6.693287 8.112036 9.929971 8.103295 5.716643 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954647 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491734 6.394771 6.057136 4.763916 4.402879 47 H 4.895606 6.878811 5.992309 4.923308 4.823439 48 H 3.557412 5.140404 4.555965 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985225907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000019 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000000446 -0.000000460 2 9 0.000000112 0.000000030 -0.000000044 3 9 0.000000723 0.000000798 0.000000297 4 8 0.000000437 0.000000140 0.000000134 5 7 -0.000000577 0.000000393 0.000000336 6 7 -0.000000022 -0.000000033 0.000000297 7 7 0.000000002 -0.000000110 0.000000511 8 7 -0.000000218 -0.000000099 -0.000000429 9 7 -0.000000471 -0.000000314 -0.000000105 10 6 -0.000000320 0.000000792 0.000001168 11 6 -0.000000595 0.000000177 0.000000780 12 6 -0.000000091 -0.000000087 -0.000000050 13 6 -0.000000187 0.000000114 0.000000185 14 6 0.000000234 0.000000041 -0.000000261 15 6 0.000000235 0.000000023 -0.000000392 16 6 0.000000250 -0.000000321 -0.000000125 17 6 -0.000000236 -0.000000504 -0.000000566 18 6 -0.000000095 -0.000000438 -0.000000337 19 6 -0.000000254 -0.000000450 0.000000022 20 6 -0.000000245 -0.000000364 -0.000000288 21 6 -0.000000395 -0.000000660 -0.000000173 22 6 -0.000000604 -0.000000496 -0.000000268 23 6 -0.000000255 -0.000000409 -0.000000094 24 6 -0.000000163 -0.000000148 -0.000000220 25 6 0.000000126 -0.000000206 -0.000000249 26 6 0.000000201 0.000000266 0.000000085 27 6 0.000000499 0.000000427 0.000000166 28 6 0.000000315 0.000000759 0.000000389 29 6 0.000000525 0.000000575 0.000000141 30 6 0.000000415 0.000000394 0.000000151 31 6 0.000000211 0.000000317 -0.000000027 32 1 -0.000000415 0.000000318 0.000000858 33 1 -0.000000144 0.000000364 0.000000576 34 1 0.000000112 0.000000088 0.000000026 35 1 0.000000070 -0.000000115 -0.000000240 36 1 -0.000000317 -0.000000714 -0.000000605 37 1 -0.000000456 -0.000000772 -0.000000331 38 1 -0.000000601 -0.000000716 -0.000000241 39 1 0.000000034 -0.000000046 -0.000000062 40 1 0.000000105 -0.000000071 -0.000000089 41 1 0.000000378 0.000000548 0.000000252 42 1 0.000000588 0.000000740 0.000000315 43 1 0.000000326 0.000000368 0.000000105 44 1 -0.000000227 -0.000000094 0.000000139 45 1 -0.000000305 -0.000000202 0.000000055 46 1 0.000000513 0.000000115 -0.000000332 47 1 0.000000519 -0.000000071 -0.000000594 48 1 0.000000536 0.000000097 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000078 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -4.00D-11 DEPred=-2.80D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.67D-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 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.09353289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59028 0.40972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92159 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 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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=-1.178309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973634 7.928296 6.666319 2 9 0 -2.012127 10.806859 2.820628 3 9 0 2.347931 9.408359 -0.072978 4 8 0 1.087463 8.426229 4.446922 5 7 0 1.127599 11.186085 5.097253 6 7 0 2.117630 10.906770 5.974742 7 7 0 2.737420 12.579391 4.591100 8 7 0 -0.487009 7.382611 6.488842 9 7 0 3.761059 4.252751 12.000351 10 6 0 3.055599 11.765457 5.631114 11 6 0 1.519796 12.182375 4.282824 12 6 0 -0.105039 10.428600 5.106126 13 6 0 -0.056469 9.192656 4.168623 14 6 0 -1.346573 8.331810 4.367057 15 6 0 -1.353520 7.107224 3.441434 16 6 0 -1.470717 7.876731 5.798016 17 6 0 -2.190350 7.236023 8.031307 18 6 0 -0.870740 7.019000 7.765152 19 6 0 2.981797 4.723986 11.286729 20 6 0 0.123783 6.437849 8.684454 21 6 0 -0.112234 6.381160 10.061850 22 6 0 0.818517 5.818587 10.917110 23 6 0 2.013405 5.306755 10.403151 24 6 0 2.264209 5.366781 9.030205 25 6 0 1.324717 5.928533 8.182367 26 6 0 0.058020 9.654069 2.719146 27 6 0 1.168255 9.311376 1.951943 28 6 0 1.265860 9.754703 0.644582 29 6 0 0.293961 10.539143 0.050132 30 6 0 -0.818776 10.888931 0.804413 31 6 0 -0.913280 10.444058 2.109436 32 1 0 4.001378 11.812095 6.152077 33 1 0 0.892590 12.581573 3.498826 34 1 0 0.947415 8.008163 5.317035 35 1 0 -2.208150 8.960402 4.132003 36 1 0 -2.740271 7.011995 8.932409 37 1 0 -1.024476 6.795829 10.475525 38 1 0 0.629868 5.780464 11.983611 39 1 0 3.192020 4.971274 8.633541 40 1 0 1.514414 5.970841 7.117119 41 1 0 1.950697 8.702589 2.383676 42 1 0 0.410663 10.865263 -0.976105 43 1 0 -1.614036 11.500568 0.395474 44 1 0 -0.926990 11.085914 4.822151 45 1 0 -0.255372 10.104999 6.135537 46 1 0 -0.463327 6.500794 3.615260 47 1 0 -2.237203 6.493047 3.627215 48 1 0 -1.365132 7.414038 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898975 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654693 4.233165 4.794043 0.000000 5 N 5.467657 3.896757 5.601857 2.835726 0.000000 6 N 5.938902 5.197433 6.234837 3.090075 1.352096 7 N 7.652147 5.369789 5.653386 4.471230 2.188382 8 N 2.551974 5.244736 7.429537 2.781644 4.360034 9 N 9.344390 12.670964 13.203882 9.034397 10.132077 10 C 7.221295 5.873634 6.212356 4.052938 2.082753 11 C 6.630924 4.062578 5.230103 3.784504 1.345254 12 C 4.112732 3.000594 5.820745 2.422003 1.446810 13 C 4.043135 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875561 2.437175 3.847285 15 C 3.701190 3.808735 5.598843 2.951131 5.053196 16 C 1.736481 4.212317 7.169137 2.944774 4.265459 17 C 1.719293 6.319320 9.539102 5.000846 5.934682 18 C 2.540948 6.332374 8.803701 4.101891 5.336257 19 C 8.190418 11.559216 12.303986 8.004878 9.138183 20 C 3.986012 7.618059 9.511224 4.779019 6.035015 21 C 4.702220 8.696649 10.859607 6.094998 7.019381 22 C 6.074579 9.922118 11.662230 6.981080 7.923150 23 C 6.760691 10.195621 11.255413 6.787131 7.968922 24 C 6.291607 9.297330 9.960386 5.634842 7.115075 25 C 4.977276 7.980028 9.017033 4.499815 6.099069 26 C 5.267769 2.371651 3.619395 2.356385 3.024312 27 C 6.426001 3.620209 2.345494 2.648572 3.661853 28 C 7.587515 4.072764 1.343772 4.031681 4.679129 29 C 7.827364 3.614604 2.347897 4.942247 5.156250 30 C 6.911636 2.344343 3.604156 4.792340 4.722833 31 C 5.598151 1.358265 4.058460 3.679462 3.693622 32 H 7.999946 6.947754 6.874819 4.781479 3.124604 33 H 6.828886 3.470870 4.994506 4.266584 2.134850 34 H 4.147478 4.777409 5.742318 0.975443 3.190604 35 H 2.841472 2.273221 6.216140 3.353442 4.124632 36 H 2.455449 7.230840 10.617407 6.063926 6.862351 37 H 4.426257 8.698348 11.378460 6.592613 7.268534 38 H 6.772888 10.779844 12.707269 8.000697 8.768717 39 H 7.115422 9.743056 9.808347 5.821826 7.442515 40 H 4.917055 7.367727 8.013037 3.652557 5.606091 41 H 6.571879 4.508087 2.586707 2.253559 3.769448 42 H 8.859226 4.504276 2.586739 5.984661 6.123937 43 H 7.343918 2.553641 4.504882 5.758809 5.451806 44 H 4.190496 2.293793 6.123854 3.357491 2.075345 45 H 3.522600 3.816729 6.768172 2.733660 2.039459 46 H 4.200995 4.644611 5.473591 2.608431 5.165201 47 H 3.440701 4.394340 6.573730 3.932241 5.958819 48 H 4.593718 3.480176 4.883789 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412272 6.403506 0.000000 9 N 9.126050 11.192755 7.630127 0.000000 10 C 1.317273 1.358438 5.700448 9.874493 0.000000 11 C 2.201627 1.317294 5.650798 11.289925 2.085760 12 C 2.433803 3.601489 3.366876 10.030861 3.471661 13 C 3.305596 4.410701 2.974062 10.015595 4.294549 14 C 4.606059 5.896706 2.478266 10.049568 5.724237 15 C 5.736121 6.928357 3.180153 10.371210 6.777474 16 C 4.699852 6.424958 1.299645 8.886713 5.969722 17 C 6.021838 8.041736 2.302619 7.750644 7.334622 18 C 5.220218 7.349243 1.381459 6.858761 6.519134 19 C 8.197000 10.324657 6.490040 1.156965 9.031819 20 C 5.593677 7.829763 2.467054 5.385128 6.804546 21 C 6.492911 8.744581 3.729577 4.826003 7.658801 22 C 7.211401 9.455636 4.874436 3.504826 8.265081 23 C 7.140157 9.337846 5.087540 2.591576 8.097737 24 C 6.328414 8.482413 4.253387 3.507619 7.288565 25 C 5.503196 7.689398 2.874843 4.829183 6.601101 26 C 4.050946 4.386446 4.434770 11.359028 4.682200 27 C 4.430521 4.484123 5.200336 11.544819 4.808418 28 C 5.519364 5.071425 6.546354 12.862775 5.666727 29 C 6.209825 5.545583 7.213224 13.940847 6.346482 30 C 5.946016 5.462892 6.687084 13.797203 6.251089 31 C 4.933672 4.903664 5.360351 12.570280 5.468118 32 H 2.097515 2.150112 6.315011 9.560531 1.080776 33 H 3.230456 2.143937 6.154079 12.242276 3.145044 34 H 3.194355 4.962582 1.954999 8.166176 4.319762 35 H 5.088851 6.145446 3.317595 10.940947 6.150017 36 H 6.893204 8.935768 3.344482 7.700194 8.190607 37 H 6.857821 9.067960 4.065320 5.629714 8.050623 38 H 8.037347 10.262377 5.831533 3.484041 9.058616 39 H 6.591937 8.627365 4.893826 3.489340 7.429273 40 H 5.102185 7.179794 2.528541 5.643156 6.177462 41 H 4.216875 4.530038 4.953498 10.749833 4.598676 42 H 7.157495 6.272624 8.286140 14.944527 7.173658 43 H 6.738410 6.140221 7.440221 14.700193 7.020511 44 H 3.260410 3.963807 4.084838 10.963416 4.120342 45 H 2.509947 4.179080 2.754973 9.207419 3.738194 46 H 5.625044 6.938759 3.005934 9.654475 6.645538 47 H 6.629964 7.919567 3.470363 10.540754 7.734835 48 H 6.094971 6.952547 4.187805 11.337928 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975874 2.527188 1.506703 2.481805 17 C 7.230678 4.806012 4.827234 3.916559 4.667312 18 C 6.670960 4.391138 4.280519 3.673818 4.351482 19 C 10.335361 8.959410 8.936862 8.923735 9.274882 20 C 7.370399 5.364969 5.292843 4.938517 5.488146 21 C 8.349536 6.398517 6.529758 6.144859 6.774796 22 C 9.219726 7.474805 7.595527 7.342146 7.890758 23 C 9.218253 7.666784 7.632427 7.541541 7.939985 24 C 8.339311 6.828891 6.607409 6.601068 6.881240 25 C 7.372587 5.635430 5.354654 5.241004 5.571240 26 C 3.312734 2.514788 1.525449 2.537097 3.000094 27 C 3.714731 3.580271 2.535294 3.621696 3.665544 28 C 4.381196 4.715811 3.805695 4.765107 4.657540 29 C 4.703037 5.072918 4.347159 5.118546 5.098352 30 C 4.386486 4.384753 3.844005 4.416998 4.641244 31 C 3.696650 3.103811 2.557417 3.121888 3.619736 32 H 3.128812 4.457660 5.221272 6.625652 7.626161 33 H 1.080463 2.866002 3.582471 4.881409 5.917499 34 H 4.338347 2.647765 1.931232 2.503915 3.102236 35 H 4.929649 2.743646 2.164489 1.092104 2.154425 36 H 8.154731 5.766981 5.886572 4.952448 5.664181 37 H 8.592889 6.547735 6.816071 6.306851 7.048664 38 H 10.053783 8.333370 8.555007 8.272097 8.869211 39 H 8.586329 7.286677 6.950413 7.077776 7.223724 40 H 6.827621 5.151538 4.641271 4.617604 4.798653 41 H 3.987649 3.823205 2.730369 3.865652 3.818624 42 H 5.533651 6.119653 5.429922 6.168926 6.062166 43 H 5.039569 5.061268 4.689256 5.087832 5.352309 44 H 2.734934 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054649 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718314 3.028607 2.501398 3.717469 1.398619 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198006 4.267213 1.434613 2.793557 24 C 5.540448 4.933048 3.762724 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397761 26 C 3.869808 6.254691 5.767873 10.308136 6.777411 27 C 4.880027 7.248861 6.573119 10.557998 7.394240 28 C 6.129724 8.535387 7.921594 11.895707 8.771853 29 C 6.575766 8.987856 8.559759 12.934513 9.560392 30 C 5.868088 8.212974 7.964356 12.740873 9.099209 31 C 4.528524 6.854994 6.612107 11.494066 7.768917 32 H 6.749539 7.925241 7.022344 8.811668 7.094449 33 H 5.745175 7.656553 7.228630 11.258680 8.076332 34 H 2.469005 4.220076 3.205841 7.110680 3.805755 35 H 2.119847 4.263610 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821469 2.743581 2.723887 4.582664 2.157448 38 H 6.860639 5.068825 4.645556 2.670835 3.401869 39 H 6.182475 5.870407 4.631771 2.672966 3.401105 40 H 3.779346 4.020162 2.684687 4.592767 2.146740 41 H 4.903656 7.155055 6.305178 9.805957 6.940207 42 H 7.639348 10.053364 9.635627 13.953606 10.630649 43 H 6.506935 8.764954 8.657315 13.625827 9.867033 44 H 3.398060 5.168793 5.020380 9.876413 6.134006 45 H 2.560501 3.945770 3.543686 8.122151 4.482045 46 H 2.769921 4.798400 4.201920 8.595194 5.103469 47 H 2.685975 4.466569 4.389348 9.435873 5.581485 48 H 3.436685 5.699912 5.408048 10.257105 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040909 9.082725 9.042489 7.942140 6.732825 27 C 8.717592 9.627883 9.390111 8.176964 7.091283 28 C 10.097765 11.009903 10.750475 9.516787 8.453476 29 C 10.848424 11.859596 11.726865 10.548788 9.404969 30 C 10.320821 11.430476 11.459394 10.376059 9.145181 31 C 8.966031 10.097982 10.185434 9.152717 7.891711 32 H 7.855137 8.292062 8.021416 7.269351 6.775168 33 H 9.084496 10.038646 10.092021 9.194059 8.147713 34 H 5.126721 6.014292 5.856835 4.743257 3.560527 35 H 6.797679 8.066560 8.396306 7.543772 6.170804 36 H 2.929192 4.245967 5.260072 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282456 9.078480 8.709053 7.443269 6.458488 42 H 11.925479 12.926092 12.765315 11.566987 10.444349 43 H 11.040950 12.202748 12.315650 11.279305 10.015965 44 H 7.088934 8.242577 8.555242 7.784598 6.554375 45 H 5.413261 6.510761 6.810508 6.097385 4.912135 46 H 6.457252 7.444834 7.323619 6.168231 4.937920 47 H 6.777356 7.933152 8.086301 7.122043 5.809937 48 H 7.837638 8.941633 8.944133 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656162 5.649895 6.484475 7.252522 7.258349 33 H 3.142402 3.628089 4.034506 4.052575 3.612987 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759142 4.034347 4.986157 5.041295 4.089308 36 H 7.308599 8.324099 9.605186 10.027072 9.207991 37 H 8.336831 9.153551 10.518936 11.155245 10.503628 38 H 10.057939 10.648548 12.032150 12.851684 12.376166 39 H 8.168880 8.220454 9.508667 10.633664 10.601905 40 H 5.918566 6.161010 7.501541 8.503011 8.335565 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902325 4.955990 4.024019 45 H 3.460243 4.489880 5.708541 6.125553 5.417828 46 H 3.319332 3.650760 4.733174 5.439842 5.223308 47 H 4.010574 4.727225 5.639677 5.964328 5.413312 48 H 2.673696 3.195869 3.932199 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509097 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436717 4.949130 4.921886 0.000000 35 H 2.822888 7.125383 4.809197 3.502663 0.000000 36 H 7.853019 8.730466 8.587298 5.259497 5.208007 37 H 9.127617 8.313503 9.264140 5.654037 6.806374 38 H 11.028588 9.041816 10.877301 7.036101 8.933873 39 H 9.453507 7.321855 9.464107 5.025948 8.083243 40 H 7.140046 6.421569 7.561778 2.777134 5.630797 41 H 3.363076 5.298601 4.172489 3.177010 4.518752 42 H 3.383904 8.037456 4.816948 6.932152 6.048095 43 H 2.131886 8.047882 4.133103 6.555889 4.557090 44 H 2.787649 5.156051 2.701676 3.637425 2.575941 45 H 4.093568 4.586325 3.795192 2.552130 3.022845 46 H 4.244913 7.387757 6.231207 2.675517 3.059591 47 H 4.434739 8.578293 6.847061 3.910610 2.518631 48 H 3.076737 7.890725 5.746372 3.774054 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317733 0.000000 38 H 4.710026 2.458077 0.000000 39 H 6.280600 4.949823 4.294459 0.000000 40 H 4.741479 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829802 10.121371 7.384065 5.482543 42 H 11.088494 12.237637 13.923271 11.611217 9.522285 43 H 9.710558 11.139550 13.116387 11.558356 9.249086 44 H 6.064571 7.097533 9.047548 8.299504 6.114844 45 H 4.854264 5.511589 7.327020 6.669308 4.602924 46 H 5.806709 6.889497 8.470139 6.394071 4.056517 47 H 5.354201 6.961447 8.863252 7.540263 5.150414 48 H 6.693285 8.112035 9.929969 8.103295 5.716644 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491735 6.394770 6.057135 4.763916 4.402878 47 H 4.895608 6.878810 5.992308 4.923308 4.823437 48 H 3.557414 5.140403 4.555964 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984129150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 -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 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3598 3431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2123 322. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000000473 -0.000000459 2 9 0.000000058 0.000000075 -0.000000124 3 9 0.000000712 0.000000818 0.000000318 4 8 0.000000263 0.000000195 0.000000040 5 7 -0.000000330 0.000000352 0.000000405 6 7 -0.000000385 0.000000117 0.000000625 7 7 -0.000000314 0.000000602 0.000001007 8 7 -0.000000183 -0.000000076 -0.000000427 9 7 -0.000000477 -0.000000326 -0.000000095 10 6 -0.000000239 0.000000162 0.000000445 11 6 -0.000000349 -0.000000129 0.000000529 12 6 -0.000000037 0.000000010 0.000000125 13 6 -0.000000107 0.000000160 0.000000135 14 6 0.000000196 0.000000015 -0.000000236 15 6 0.000000319 0.000000036 -0.000000362 16 6 0.000000304 -0.000000468 -0.000000135 17 6 -0.000000314 -0.000000526 -0.000000484 18 6 -0.000000087 -0.000000349 -0.000000501 19 6 -0.000000282 -0.000000409 -0.000000032 20 6 -0.000000238 -0.000000374 -0.000000205 21 6 -0.000000364 -0.000000611 -0.000000137 22 6 -0.000000476 -0.000000494 -0.000000292 23 6 -0.000000299 -0.000000397 -0.000000080 24 6 -0.000000161 -0.000000222 -0.000000114 25 6 0.000000084 -0.000000248 -0.000000280 26 6 0.000000332 0.000000220 0.000000122 27 6 0.000000441 0.000000428 0.000000184 28 6 0.000000339 0.000000720 0.000000348 29 6 0.000000536 0.000000593 0.000000196 30 6 0.000000394 0.000000395 0.000000150 31 6 0.000000207 0.000000321 -0.000000038 32 1 -0.000000449 0.000000315 0.000000858 33 1 -0.000000160 0.000000359 0.000000549 34 1 0.000000077 0.000000063 -0.000000024 35 1 0.000000107 -0.000000133 -0.000000257 36 1 -0.000000316 -0.000000715 -0.000000579 37 1 -0.000000443 -0.000000717 -0.000000359 38 1 -0.000000570 -0.000000673 -0.000000266 39 1 -0.000000016 -0.000000081 -0.000000060 40 1 0.000000056 -0.000000097 -0.000000120 41 1 0.000000391 0.000000517 0.000000258 42 1 0.000000596 0.000000745 0.000000308 43 1 0.000000341 0.000000372 0.000000099 44 1 -0.000000168 -0.000000099 0.000000185 45 1 -0.000000279 -0.000000155 0.000000081 46 1 0.000000499 0.000000118 -0.000000327 47 1 0.000000499 -0.000000069 -0.000000584 48 1 0.000000531 0.000000132 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001007 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000070 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= 3.46D-11 DEPred=-1.18D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.32D-05 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 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.94274457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66520 0.33480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.191011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928290 6.666315 2 9 0 -2.012123 10.806864 2.820633 3 9 0 2.347930 9.408362 -0.072977 4 8 0 1.087462 8.426223 4.446918 5 7 0 1.127601 11.186080 5.097253 6 7 0 2.117639 10.906762 5.974732 7 7 0 2.737415 12.579393 4.591096 8 7 0 -0.487011 7.382607 6.488840 9 7 0 3.761059 4.252764 12.000358 10 6 0 3.055604 11.765452 5.631100 11 6 0 1.519789 12.182376 4.282827 12 6 0 -0.105036 10.428593 5.106131 13 6 0 -0.056469 9.192652 4.168623 14 6 0 -1.346574 8.331807 4.367055 15 6 0 -1.353521 7.107223 3.441430 16 6 0 -1.470719 7.876726 5.798014 17 6 0 -2.190352 7.236018 8.031304 18 6 0 -0.870742 7.018996 7.765150 19 6 0 2.981797 4.723996 11.286734 20 6 0 0.123781 6.437848 8.684454 21 6 0 -0.112235 6.381163 10.061850 22 6 0 0.818516 5.818593 10.917112 23 6 0 2.013404 5.306761 10.403154 24 6 0 2.264209 5.366783 9.030208 25 6 0 1.324716 5.928531 8.182369 26 6 0 0.058020 9.654069 2.719147 27 6 0 1.168254 9.311375 1.951943 28 6 0 1.265860 9.754707 0.644584 29 6 0 0.293964 10.539152 0.050137 30 6 0 -0.818773 10.888940 0.804419 31 6 0 -0.913278 10.444062 2.109440 32 1 0 4.001388 11.812088 6.152055 33 1 0 0.892575 12.581579 3.498838 34 1 0 0.947414 8.008154 5.317030 35 1 0 -2.208150 8.960400 4.132002 36 1 0 -2.740273 7.011991 8.932406 37 1 0 -1.024478 6.795833 10.475524 38 1 0 0.629867 5.780474 11.983613 39 1 0 3.192020 4.971276 8.633545 40 1 0 1.514413 5.970837 7.117120 41 1 0 1.950694 8.702585 2.383674 42 1 0 0.410667 10.865275 -0.976100 43 1 0 -1.614031 11.500580 0.395482 44 1 0 -0.926990 11.085906 4.822163 45 1 0 -0.255361 10.104987 6.135542 46 1 0 -0.463329 6.500792 3.615256 47 1 0 -2.237206 6.493046 3.627209 48 1 0 -1.365132 7.414039 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898976 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654694 4.233165 4.794042 0.000000 5 N 5.467660 3.896751 5.601854 2.835729 0.000000 6 N 5.938912 5.197428 6.234823 3.090073 1.352096 7 N 7.652150 5.369777 5.653381 4.471237 2.188382 8 N 2.551974 5.244735 7.429537 2.781644 4.360034 9 N 9.344390 12.670959 13.203884 9.034397 10.132070 10 C 7.221303 5.873625 6.212340 4.052939 2.082753 11 C 6.630923 4.062567 5.230105 3.784511 1.345253 12 C 4.112732 3.000595 5.820745 2.422003 1.446810 13 C 4.043135 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437175 3.847285 15 C 3.701190 3.808739 5.598843 2.951129 5.053196 16 C 1.736481 4.212318 7.169137 2.944774 4.265461 17 C 1.719293 6.319319 9.539102 5.000847 5.934683 18 C 2.540948 6.332372 8.803701 4.101891 5.336257 19 C 8.190418 11.559212 12.303987 8.004877 9.138176 20 C 3.986012 7.618056 9.511224 4.779019 6.035013 21 C 4.702220 8.696644 10.859607 6.094998 7.019377 22 C 6.074579 9.922113 11.662230 6.981079 7.923144 23 C 6.760691 10.195618 11.255415 6.787131 7.968917 24 C 6.291607 9.297329 9.960389 5.634842 7.115071 25 C 4.977276 7.980027 9.017035 4.499815 6.099067 26 C 5.267769 2.371651 3.619395 2.356385 3.024309 27 C 6.426001 3.620209 2.345494 2.648571 3.661850 28 C 7.587515 4.072764 1.343772 4.031680 4.679125 29 C 7.827364 3.614604 2.347897 4.942246 5.156243 30 C 6.911637 2.344343 3.604156 4.792339 4.722826 31 C 5.598151 1.358265 4.058460 3.679462 3.693616 32 H 7.999957 6.947745 6.874798 4.781479 3.124603 33 H 6.828880 3.470857 4.994520 4.266594 2.134850 34 H 4.147479 4.777409 5.742317 0.975443 3.190609 35 H 2.841472 2.273223 6.216139 3.353442 4.124632 36 H 2.455449 7.230839 10.617407 6.063927 6.862352 37 H 4.426256 8.698342 11.378458 6.592613 7.268529 38 H 6.772887 10.779838 12.707268 8.000696 8.768710 39 H 7.115422 9.743056 9.808351 5.821826 7.442512 40 H 4.917055 7.367728 8.013041 3.652558 5.606091 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859226 4.504276 2.586739 5.984660 6.123930 43 H 7.343919 2.553641 4.504882 5.758809 5.451798 44 H 4.190489 2.293796 6.123860 3.357491 2.075344 45 H 3.522606 3.816734 6.768170 2.733656 2.039458 46 H 4.200995 4.644615 5.473592 2.608429 5.165201 47 H 3.440701 4.394344 6.573729 3.932240 5.958819 48 H 4.593718 3.480181 4.883788 3.354573 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412276 6.403510 0.000000 9 N 9.126045 11.192755 7.630127 0.000000 10 C 1.317273 1.358438 5.700453 9.874492 0.000000 11 C 2.201627 1.317294 5.650799 11.289922 2.085760 12 C 2.433803 3.601489 3.366871 10.030849 3.471660 13 C 3.305593 4.410701 2.974061 10.015592 4.294547 14 C 4.606060 5.896706 2.478266 10.049568 5.724237 15 C 5.736119 6.928357 3.180155 10.371215 6.777472 16 C 4.699858 6.424961 1.299644 8.886713 5.969728 17 C 6.021847 8.041739 2.302619 7.750644 7.334630 18 C 5.220224 7.349247 1.381459 6.858761 6.519141 19 C 8.196995 10.324658 6.490040 1.156965 9.031819 20 C 5.593680 7.829766 2.467054 5.385128 6.804551 21 C 6.492913 8.744582 3.729577 4.826003 7.658806 22 C 7.211401 9.455637 4.874436 3.504826 8.265084 23 C 7.140154 9.337847 5.087540 2.591576 8.097738 24 C 6.328411 8.482417 4.253388 3.507619 7.288567 25 C 5.503196 7.689403 2.874844 4.829183 6.601105 26 C 4.050938 4.386441 4.434770 11.359026 4.682191 27 C 4.430510 4.484121 5.200335 11.544819 4.808407 28 C 5.519351 5.071419 6.546354 12.862776 5.666712 29 C 6.209811 5.545570 7.213224 13.940847 6.346465 30 C 5.946005 5.462877 6.687084 13.797201 6.251073 31 C 4.933663 4.903653 5.360351 12.570277 5.468106 32 H 2.097515 2.150112 6.315018 9.560533 1.080776 33 H 3.230456 2.143937 6.154079 12.242272 3.145044 34 H 3.194358 4.962591 1.954999 8.166175 4.319767 35 H 5.088853 6.145444 3.317595 10.940947 6.150017 36 H 6.893214 8.935771 3.344482 7.700193 8.190617 37 H 6.857825 9.067960 4.065319 5.629714 8.050629 38 H 8.037347 10.262376 5.831533 3.484041 9.058619 39 H 6.591932 8.627370 4.893827 3.489340 7.429274 40 H 5.102185 7.179802 2.528543 5.643156 6.177466 41 H 4.216866 4.530042 4.953498 10.749835 4.598668 42 H 7.157481 6.272609 8.286141 14.944527 7.173639 43 H 6.738398 6.140203 7.440221 14.700190 7.020494 44 H 3.260411 3.963806 4.084828 10.963399 4.120342 45 H 2.509947 4.179079 2.754966 9.207401 3.738194 46 H 5.625042 6.938763 3.005935 9.654482 6.645537 47 H 6.629964 7.919568 3.470365 10.540763 7.734835 48 H 6.094967 6.952545 4.187806 11.337933 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975873 2.527188 1.506703 2.481805 17 C 7.230677 4.806009 4.827233 3.916559 4.667314 18 C 6.670960 4.391132 4.280517 3.673818 4.351484 19 C 10.335358 8.959399 8.936859 8.923735 9.274888 20 C 7.370398 5.364960 5.292841 4.938518 5.488149 21 C 8.349532 6.398507 6.529755 6.144859 6.774799 22 C 9.219721 7.474794 7.595523 7.342146 7.890762 23 C 9.218251 7.666773 7.632424 7.541541 7.939990 24 C 8.339311 6.828882 6.607407 6.601069 6.881245 25 C 7.372588 5.635422 5.354653 5.241006 5.571244 26 C 3.312733 2.514789 1.525449 2.537097 3.000095 27 C 3.714734 3.580271 2.535294 3.621696 3.665544 28 C 4.381195 4.715812 3.805695 4.765107 4.657540 29 C 4.703031 5.072918 4.347159 5.118546 5.098354 30 C 4.386476 4.384754 3.844005 4.416999 4.641247 31 C 3.696642 3.103812 2.557417 3.121889 3.619739 32 H 3.128811 4.457660 5.221269 6.625653 7.626159 33 H 1.080463 2.866002 3.582475 4.881409 5.917501 34 H 4.338355 2.647764 1.931232 2.503914 3.102234 35 H 4.929646 2.743648 2.164489 1.092104 2.154425 36 H 8.154729 5.766978 5.886571 4.952448 5.664183 37 H 8.592883 6.547725 6.816068 6.306849 7.048667 38 H 10.053776 8.333358 8.555003 8.272096 8.869215 39 H 8.586330 7.286668 6.950412 7.077778 7.223729 40 H 6.827626 5.151532 4.641271 4.617606 4.798657 41 H 3.987657 3.823205 2.730369 3.865651 3.818621 42 H 5.533644 6.119654 5.429922 6.168927 6.062168 43 H 5.039556 5.061268 4.689257 5.087834 5.352313 44 H 2.734933 1.090096 2.183881 2.822806 4.232998 45 H 3.301402 1.089498 2.177311 2.731750 4.177414 46 H 6.054652 4.216480 2.778104 2.167474 1.091061 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597823 2.533553 1.473747 4.228168 0.000000 21 C 4.718313 3.028607 2.501398 3.717470 1.398620 22 C 5.973413 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198006 4.267214 1.434613 2.793557 24 C 5.540449 4.933048 3.762725 2.453572 2.418296 25 C 4.158733 3.753404 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767872 10.308134 6.777410 27 C 4.880027 7.248860 6.573118 10.557998 7.394240 28 C 6.129724 8.535387 7.921594 11.895707 8.771853 29 C 6.575767 8.987856 8.559758 12.934512 9.560392 30 C 5.868089 8.212974 7.964355 12.740871 9.099208 31 C 4.528525 6.854994 6.612106 11.494063 7.768916 32 H 6.749546 7.925253 7.022354 8.811671 7.094458 33 H 5.745173 7.656547 7.228626 11.258676 8.076329 34 H 2.469005 4.220077 3.205841 7.110680 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821468 2.743580 2.723887 4.582664 2.157448 38 H 6.860639 5.068825 4.645556 2.670835 3.401869 39 H 6.182476 5.870407 4.631771 2.672967 3.401105 40 H 3.779347 4.020162 2.684687 4.592767 2.146740 41 H 4.903655 7.155055 6.305177 9.805959 6.940207 42 H 7.639349 10.053364 9.635627 13.953606 10.630649 43 H 6.506936 8.764954 8.657314 13.625825 9.867031 44 H 3.398053 5.168782 5.020368 9.876396 6.133992 45 H 2.560502 3.945768 3.543679 8.122133 4.482032 46 H 2.769921 4.798401 4.201922 8.595201 5.103472 47 H 2.685976 4.466571 4.389352 9.435881 5.581490 48 H 3.436686 5.699913 5.408050 10.257111 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040907 9.082723 9.042487 7.942140 6.732825 27 C 8.717591 9.627881 9.390111 8.176966 7.091285 28 C 10.097764 11.009902 10.750476 9.516789 8.453477 29 C 10.848422 11.859594 11.726865 10.548789 9.404970 30 C 10.320818 11.430472 11.459392 10.376060 9.145182 31 C 8.966027 10.097978 10.185432 9.152717 7.891711 32 H 7.855147 8.292069 8.021421 7.269355 6.775174 33 H 9.084489 10.038638 10.092018 9.194059 8.147715 34 H 5.126721 6.014292 5.856835 4.743256 3.560527 35 H 6.797677 8.066559 8.396305 7.543772 6.170805 36 H 2.929192 4.245967 5.260072 5.268881 4.273239 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282455 9.078480 8.709054 7.443271 6.458489 42 H 11.925477 12.926090 12.765315 11.566989 10.444351 43 H 11.040946 12.202744 12.315648 11.279305 10.015966 44 H 7.088918 8.242559 8.555226 7.784585 6.554363 45 H 5.413248 6.510745 6.810491 6.097369 4.912121 46 H 6.457256 7.444839 7.323625 6.168237 4.937926 47 H 6.777361 7.933159 8.086309 7.122050 5.809944 48 H 7.837640 8.941637 8.944138 7.835768 6.553189 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656152 5.649881 6.484456 7.252501 7.258331 33 H 3.142405 3.628101 4.034515 4.052577 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759141 4.034346 4.986156 5.041295 4.089309 36 H 7.308598 8.324099 9.605186 10.027072 9.207990 37 H 8.336827 9.153549 10.518933 11.155242 10.503624 38 H 10.057935 10.648546 12.032148 12.851681 12.376161 39 H 8.168880 8.220456 9.508670 10.633667 10.601907 40 H 5.918568 6.161013 7.501545 8.503014 8.335568 41 H 2.144780 1.081309 2.144852 3.400460 3.865765 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728201 3.972049 4.902332 4.955997 4.024025 45 H 3.460243 4.489878 5.708540 6.125554 5.417831 46 H 3.319334 3.650761 4.733176 5.439846 5.223312 47 H 4.010574 4.727225 5.639677 5.964330 5.413315 48 H 2.673697 3.195867 3.932199 4.244268 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949135 4.921895 0.000000 35 H 2.822889 7.125384 4.809192 3.502663 0.000000 36 H 7.853018 8.730480 8.587291 5.259498 5.208007 37 H 9.127612 8.313514 9.264130 5.654037 6.806372 38 H 11.028583 9.041824 10.877291 7.036101 8.933871 39 H 9.453508 7.321856 9.464110 5.025948 8.083244 40 H 7.140048 6.421574 7.561783 2.777134 5.630798 41 H 3.363076 5.298589 4.172505 3.177009 4.518750 42 H 3.383904 8.037433 4.816949 6.932151 6.048095 43 H 2.131886 8.047863 4.133092 6.555889 4.557091 44 H 2.787655 5.156051 2.701675 3.637423 2.575940 45 H 4.093571 4.586325 3.795191 2.552125 3.022852 46 H 4.244917 7.387755 6.231212 2.675514 3.059591 47 H 4.434742 8.578293 6.847061 3.910608 2.518630 48 H 3.076740 7.890719 5.746374 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317733 0.000000 38 H 4.710025 2.458077 0.000000 39 H 6.280599 4.949823 4.294459 0.000000 40 H 4.741478 4.290159 4.949890 2.472455 0.000000 41 H 8.230989 8.829801 10.121371 7.384067 5.482545 42 H 11.088494 12.237633 13.923268 11.611220 9.522289 43 H 9.710558 11.139545 13.116382 11.558357 9.249089 44 H 6.064559 7.097515 9.047529 8.299493 6.114836 45 H 4.854263 5.511578 7.327004 6.669292 4.602912 46 H 5.806710 6.889500 8.470144 6.394077 4.056522 47 H 5.354204 6.961451 8.863259 7.540271 5.150420 48 H 6.693287 8.112037 9.929972 8.103300 5.716649 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461784 5.954650 4.498832 0.000000 45 H 4.572737 7.183110 6.061514 1.771511 0.000000 46 H 3.491733 6.394774 6.057140 4.763915 4.402876 47 H 4.895605 6.878813 5.992312 4.923307 4.823439 48 H 3.557410 5.140406 4.555970 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986480109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000009 -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 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000140 -0.000000474 -0.000000495 2 9 0.000000082 0.000000043 -0.000000077 3 9 0.000000674 0.000000830 0.000000333 4 8 0.000000305 0.000000122 0.000000071 5 7 -0.000000387 0.000000260 0.000000364 6 7 -0.000000090 0.000000123 0.000000665 7 7 -0.000000278 0.000000126 0.000000675 8 7 -0.000000048 -0.000000203 -0.000000231 9 7 -0.000000409 -0.000000368 -0.000000057 10 6 -0.000000422 0.000000440 0.000000845 11 6 -0.000000286 0.000000273 0.000000502 12 6 -0.000000144 -0.000000105 0.000000081 13 6 -0.000000068 0.000000113 0.000000118 14 6 0.000000207 0.000000002 -0.000000255 15 6 0.000000294 0.000000039 -0.000000383 16 6 -0.000000039 -0.000000197 -0.000000400 17 6 -0.000000079 -0.000000535 -0.000000583 18 6 -0.000000170 -0.000000496 -0.000000050 19 6 -0.000000252 -0.000000444 0.000000038 20 6 -0.000000209 -0.000000351 -0.000000378 21 6 -0.000000399 -0.000000605 -0.000000359 22 6 -0.000000614 -0.000000504 -0.000000216 23 6 -0.000000279 -0.000000396 -0.000000195 24 6 -0.000000176 -0.000000139 -0.000000286 25 6 -0.000000036 -0.000000164 -0.000000113 26 6 0.000000293 0.000000265 0.000000103 27 6 0.000000435 0.000000463 0.000000229 28 6 0.000000454 0.000000681 0.000000329 29 6 0.000000504 0.000000589 0.000000143 30 6 0.000000347 0.000000401 0.000000134 31 6 0.000000206 0.000000304 0.000000036 32 1 -0.000000462 0.000000332 0.000000880 33 1 -0.000000148 0.000000305 0.000000530 34 1 0.000000107 0.000000126 0.000000011 35 1 0.000000103 -0.000000121 -0.000000247 36 1 -0.000000290 -0.000000722 -0.000000622 37 1 -0.000000459 -0.000000753 -0.000000330 38 1 -0.000000582 -0.000000724 -0.000000218 39 1 0.000000017 -0.000000060 -0.000000036 40 1 0.000000102 -0.000000078 -0.000000101 41 1 0.000000392 0.000000552 0.000000256 42 1 0.000000589 0.000000736 0.000000286 43 1 0.000000321 0.000000361 0.000000088 44 1 -0.000000193 -0.000000059 0.000000092 45 1 -0.000000318 -0.000000160 0.000000106 46 1 0.000000509 0.000000114 -0.000000331 47 1 0.000000503 -0.000000064 -0.000000580 48 1 0.000000532 0.000000122 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000066 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 9.09D-13 DEPred=-6.19D-12 R=-1.47D-01 Trust test=-1.47D-01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.38642270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 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0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 0.00000 0.00000 -0.00000 -0.00000 1.22824 D6 -0.88293 -0.00000 0.00000 -0.00000 -0.00000 -0.88293 D7 -2.97945 -0.00000 0.00000 -0.00000 -0.00000 -2.97945 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11345 0.00000 0.00000 -0.00001 -0.00001 3.11344 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 -3.13791 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0.00000 -0.00000 -0.00000 3.14009 D30 0.90093 -0.00000 0.00000 -0.00002 -0.00002 0.90091 D31 3.01875 0.00000 0.00000 -0.00002 -0.00002 3.01874 D32 -1.14634 -0.00000 0.00000 -0.00002 -0.00002 -1.14636 D33 3.03099 -0.00000 0.00000 -0.00002 -0.00002 3.03097 D34 -1.13437 0.00000 0.00000 -0.00002 -0.00002 -1.13439 D35 0.98372 -0.00000 0.00000 -0.00002 -0.00002 0.98370 D36 -1.16157 -0.00000 0.00000 -0.00002 -0.00002 -1.16159 D37 0.95625 0.00000 0.00000 -0.00002 -0.00002 0.95624 D38 3.07435 -0.00000 0.00000 -0.00002 -0.00002 3.07433 D39 -1.04379 0.00000 0.00000 -0.00001 -0.00001 -1.04379 D40 1.08601 -0.00000 0.00000 -0.00001 -0.00001 1.08601 D41 -3.13219 -0.00000 0.00000 -0.00001 -0.00001 -3.13220 D42 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D43 -1.02790 -0.00000 0.00000 -0.00001 -0.00001 -1.02791 D44 1.03708 -0.00000 0.00000 -0.00001 -0.00001 1.03707 D45 1.01613 -0.00000 0.00000 -0.00001 -0.00001 1.01613 D46 -3.13725 -0.00000 0.00000 -0.00001 -0.00001 -3.13726 D47 -1.07227 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.256993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928308 6.666330 2 9 0 -2.012128 10.806862 2.820616 3 9 0 2.347930 9.408330 -0.072974 4 8 0 1.087457 8.426236 4.446927 5 7 0 1.127605 11.186089 5.097252 6 7 0 2.117628 10.906774 5.974751 7 7 0 2.737448 12.579366 4.591089 8 7 0 -0.487014 7.382627 6.488851 9 7 0 3.761071 4.252745 12.000335 10 6 0 3.055609 11.765444 5.631116 11 6 0 1.519820 12.182362 4.282810 12 6 0 -0.105039 10.428615 5.106120 13 6 0 -0.056474 9.192664 4.168626 14 6 0 -1.346581 8.331825 4.367066 15 6 0 -1.353538 7.107236 3.441447 16 6 0 -1.470722 7.876747 5.798027 17 6 0 -2.190353 7.236032 8.031315 18 6 0 -0.870743 7.019009 7.765160 19 6 0 2.981806 4.723981 11.286717 20 6 0 0.123782 6.437854 8.684457 21 6 0 -0.112263 6.381091 10.061845 22 6 0 0.818491 5.818515 10.917100 23 6 0 2.013411 5.306754 10.403144 24 6 0 2.264243 5.366853 9.030207 25 6 0 1.324747 5.928607 8.182374 26 6 0 0.058017 9.654067 2.719146 27 6 0 1.168252 9.311366 1.951946 28 6 0 1.265859 9.754683 0.644582 29 6 0 0.293962 10.539120 0.050125 30 6 0 -0.818775 10.888916 0.804402 31 6 0 -0.913281 10.444053 2.109428 32 1 0 4.001386 11.812078 6.152085 33 1 0 0.892625 12.581559 3.498804 34 1 0 0.947410 8.008176 5.317044 35 1 0 -2.208156 8.960421 4.132016 36 1 0 -2.740275 7.012004 8.932416 37 1 0 -1.024531 6.795701 10.475521 38 1 0 0.629819 5.780335 11.983595 39 1 0 3.192078 4.971402 8.633545 40 1 0 1.514468 5.970970 7.117132 41 1 0 1.950693 8.702583 2.383686 42 1 0 0.410665 10.865231 -0.976115 43 1 0 -1.614034 11.500550 0.395458 44 1 0 -0.926983 11.085934 4.822133 45 1 0 -0.255386 10.105022 6.135533 46 1 0 -0.463344 6.500807 3.615267 47 1 0 -2.237220 6.493059 3.627238 48 1 0 -1.365159 7.414046 2.394269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713655 5.416536 0.000000 4 O 4.654694 4.233166 4.794039 0.000000 5 N 5.467663 3.896769 5.601862 2.835723 0.000000 6 N 5.938900 5.197445 6.234849 3.090075 1.352097 7 N 7.652155 5.369806 5.653377 4.471213 2.188382 8 N 2.551974 5.244741 7.429531 2.781641 4.360031 9 N 9.344394 12.670972 13.203856 9.034390 10.132076 10 C 7.221296 5.873649 6.212362 4.052930 2.082754 11 C 6.630936 4.062595 5.230093 3.784489 1.345253 12 C 4.112742 3.000598 5.820744 2.422004 1.446810 13 C 4.043139 2.871820 4.880455 1.404793 2.497625 14 C 2.845480 2.993371 5.875562 2.437177 3.847283 15 C 3.701183 3.808727 5.598844 2.951136 5.053197 16 C 1.736481 4.212323 7.169135 2.944773 4.265458 17 C 1.719293 6.319333 9.539098 5.000845 5.934688 18 C 2.540949 6.332385 8.803696 4.101890 5.336261 19 C 8.190422 11.559225 12.303963 8.004872 9.138183 20 C 3.986014 7.618069 9.511213 4.779015 6.035018 21 C 4.702221 8.696686 10.859617 6.095018 7.019435 22 C 6.074581 9.922151 11.662234 6.981095 7.923196 23 C 6.760695 10.195631 11.255394 6.787126 7.968923 24 C 6.291612 9.297315 9.960344 5.634811 7.115026 25 C 4.977281 7.980010 9.016992 4.499780 6.099013 26 C 5.267774 2.371652 3.619395 2.356384 3.024318 27 C 6.426004 3.620209 2.345494 2.648569 3.661856 28 C 7.587518 4.072764 1.343772 4.031678 4.679135 29 C 7.827370 3.614603 2.347897 4.942245 5.156260 30 C 6.911645 2.344343 3.604156 4.792338 4.722845 31 C 5.598160 1.358265 4.058460 3.679462 3.693633 32 H 7.999943 6.947770 6.874830 4.781472 3.124604 33 H 6.828906 3.470890 4.994486 4.266569 2.134851 34 H 4.147478 4.777411 5.742315 0.975443 3.190597 35 H 2.841472 2.273223 6.216147 3.353444 4.124631 36 H 2.455447 7.230854 10.617404 6.063925 6.862359 37 H 4.426258 8.698410 11.378492 6.592653 7.268630 38 H 6.772888 10.779891 12.707286 8.000724 8.768791 39 H 7.115427 9.743023 9.808282 5.821776 7.442430 40 H 4.917062 7.367685 8.012973 3.652487 5.605984 41 H 6.571879 4.508087 2.586707 2.253555 3.769445 42 H 8.859232 4.504276 2.586739 5.984658 6.123948 43 H 7.343928 2.553640 4.504883 5.758808 5.451820 44 H 4.190520 2.293795 6.123845 3.357490 2.075344 45 H 3.522603 3.816726 6.768175 2.733667 2.039460 46 H 4.200991 4.644600 5.473580 2.608432 5.165198 47 H 3.440688 4.394337 6.573733 3.932243 5.958818 48 H 4.593711 3.480164 4.883799 3.354588 5.267666 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412264 6.403495 0.000000 9 N 9.126044 11.192737 7.630127 0.000000 10 C 1.317273 1.358438 5.700436 9.874476 0.000000 11 C 2.201627 1.317294 5.650792 11.289916 2.085760 12 C 2.433804 3.601489 3.366882 10.030871 3.471661 13 C 3.305598 4.410694 2.974062 10.015594 4.294547 14 C 4.606056 5.896701 2.478266 10.049567 5.724232 15 C 5.736123 6.928351 3.180153 10.371206 6.777472 16 C 4.699845 6.424953 1.299644 8.886714 5.969715 17 C 6.021835 8.041741 2.302618 7.750650 7.334620 18 C 5.220215 7.349241 1.381460 6.858763 6.519128 19 C 8.196994 10.324641 6.490041 1.156965 9.031803 20 C 5.593673 7.829757 2.467054 5.385130 6.804537 21 C 6.492962 8.744635 3.729585 4.826004 7.658853 22 C 7.211446 9.455682 4.874442 3.504827 8.265125 23 C 7.140151 9.337832 5.087540 2.591577 8.097722 24 C 6.328351 8.482337 4.253381 3.507619 7.288487 25 C 5.503127 7.689320 2.874835 4.829183 6.601020 26 C 4.050955 4.386444 4.434769 11.359022 4.682205 27 C 4.430530 4.484113 5.200331 11.544803 4.808421 28 C 5.519377 5.071422 6.546349 12.862757 5.666735 29 C 6.209841 5.545591 7.213221 13.940835 6.346498 30 C 5.946031 5.462906 6.687084 13.797198 6.251106 31 C 4.933684 4.903674 5.360352 12.570279 5.468131 32 H 2.097515 2.150112 6.314997 9.560507 1.080776 33 H 3.230457 2.143937 6.154078 12.242269 3.145044 34 H 3.194348 4.962562 1.954998 8.166170 4.319746 35 H 5.088847 6.145446 3.317594 10.940947 6.150014 36 H 6.893202 8.935776 3.344482 7.700204 8.190607 37 H 6.857916 9.068066 4.065335 5.629713 8.050724 38 H 8.037422 10.262459 5.831541 3.484043 9.058696 39 H 6.591834 8.627240 4.893816 3.489340 7.429146 40 H 5.102058 7.179657 2.528526 5.643154 6.177321 41 H 4.216880 4.530018 4.953492 10.749813 4.598670 42 H 7.157512 6.272634 8.286138 14.944512 7.173675 43 H 6.738426 6.140241 7.440222 14.700191 7.020531 44 H 3.260411 3.963808 4.084851 10.963435 4.120343 45 H 2.509950 4.179083 2.754982 9.207442 3.738198 46 H 5.625044 6.938745 3.005935 9.654471 6.645531 47 H 6.629961 7.919562 3.470357 10.540743 7.734831 48 H 6.094982 6.952549 4.187807 11.337926 6.996788 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801040 2.546400 1.563585 0.000000 15 C 5.892451 3.919367 2.561283 1.535069 0.000000 16 C 5.456880 2.975878 2.527189 1.506703 2.481803 17 C 7.230688 4.806026 4.827237 3.916559 4.667305 18 C 6.670964 4.391151 4.280522 3.673819 4.351478 19 C 10.335354 8.959422 8.936862 8.923734 9.274878 20 C 7.370399 5.364982 5.292845 4.938517 5.488141 21 C 8.349592 6.398571 6.529785 6.144869 6.774786 22 C 9.219773 7.474852 7.595548 7.342153 7.890748 23 C 9.218248 7.666796 7.632427 7.541541 7.939981 24 C 8.339251 6.828864 6.607385 6.601060 6.881243 25 C 7.372523 5.635397 5.354626 5.240995 5.571245 26 C 3.312731 2.514788 1.525449 2.537097 3.000092 27 C 3.714720 3.580270 2.535294 3.621697 3.665546 28 C 4.381190 4.715811 3.805695 4.765108 4.657539 29 C 4.703042 5.072919 4.347160 5.118546 5.098348 30 C 4.386497 4.384755 3.844005 4.416998 4.641237 31 C 3.696659 3.103813 2.557418 3.121888 3.619730 32 H 3.128812 4.457661 5.221271 6.625647 7.626159 33 H 1.080463 2.866002 3.582465 4.881409 5.917494 34 H 4.338331 2.647765 1.931232 2.503916 3.102243 35 H 4.929650 2.743642 2.164489 1.092105 2.154426 36 H 8.154744 5.766995 5.886575 4.952447 5.664172 37 H 8.592992 6.547824 6.816120 6.306870 7.048652 38 H 10.053861 8.333438 8.555041 8.272108 8.869197 39 H 8.586226 7.286624 6.950371 7.077762 7.223731 40 H 6.827503 5.151463 4.641214 4.617586 4.798668 41 H 3.987629 3.823202 2.730368 3.865653 3.818630 42 H 5.533657 6.119655 5.429923 6.168926 6.062161 43 H 5.039585 5.061270 4.689257 5.087831 5.352300 44 H 2.734935 1.090096 2.183879 2.822811 4.232999 45 H 3.301405 1.089498 2.177312 2.731741 4.177410 46 H 6.054636 4.216480 2.778101 2.167473 1.091062 47 H 6.849327 4.714009 3.512352 2.172935 1.092074 48 H 5.884431 4.246136 2.832752 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718320 3.028603 2.501399 3.717470 1.398620 22 C 5.973419 4.403437 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540444 4.933056 3.762725 2.453573 2.418297 25 C 4.158727 3.753413 2.486609 3.719397 1.397762 26 C 3.869809 6.254695 5.767875 10.308131 6.777411 27 C 4.880026 7.248860 6.573116 10.557984 7.394234 28 C 6.129723 8.535387 7.921591 11.895691 8.771846 29 C 6.575767 8.987859 8.559759 12.934502 9.560389 30 C 5.868091 8.212981 7.964360 12.740870 9.099211 31 C 4.528527 6.855002 6.612113 11.494066 7.768921 32 H 6.749530 7.925234 7.022333 8.811646 7.094435 33 H 5.745179 7.656570 7.228639 11.258676 8.076338 34 H 2.469004 4.220075 3.205839 7.110676 3.805752 35 H 2.119846 4.263609 4.330991 9.801677 5.703157 36 H 3.490550 1.079160 2.204016 6.596968 2.931544 37 H 4.821483 2.743570 2.723890 4.582663 2.157450 38 H 6.860646 5.068820 4.645557 2.670836 3.401870 39 H 6.182467 5.870417 4.631772 2.672967 3.401105 40 H 3.779337 4.020175 2.684690 4.592766 2.146741 41 H 4.903653 7.155051 6.305171 9.805939 6.940196 42 H 7.639349 10.053367 9.635628 13.953593 10.630646 43 H 6.506938 8.764963 8.657321 13.625827 9.867037 44 H 3.398073 5.168820 5.020403 9.876433 6.134028 45 H 2.560500 3.945782 3.543703 8.122174 4.482065 46 H 2.769921 4.798395 4.201918 8.595191 5.103466 47 H 2.685970 4.466554 4.389337 9.435862 5.581473 48 H 3.436685 5.699905 5.408046 10.257104 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082744 9.042485 7.942112 6.732795 27 C 8.717608 9.627893 9.390099 8.176928 7.091247 28 C 10.097781 11.009913 10.750462 9.516750 8.453439 29 C 10.848446 11.859612 11.726857 10.548755 9.404936 30 C 10.320848 11.430498 11.459392 10.376033 9.145154 31 C 8.966060 10.098006 10.185436 9.152694 7.891686 32 H 7.855187 8.292104 8.021396 7.269263 6.775079 33 H 9.084554 10.038694 10.092020 9.194006 8.147658 34 H 5.126739 6.014306 5.856830 4.743229 3.560493 35 H 6.797690 8.066569 8.396306 7.543763 6.170794 36 H 2.929182 4.245963 5.260080 5.268898 4.273256 37 H 1.084096 2.132279 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141722 1.082834 41 H 8.282466 9.078485 8.709036 7.443229 6.458447 42 H 11.925500 12.926107 12.765305 11.566953 10.444316 43 H 11.040980 12.202773 12.315651 11.279281 10.015940 44 H 7.088999 8.242633 8.555263 7.784581 6.554352 45 H 5.413325 6.510818 6.810531 6.097370 4.912110 46 H 6.457240 7.444823 7.323616 6.168237 4.937929 47 H 6.777326 7.933125 8.086290 7.122049 5.809947 48 H 7.837632 8.941627 8.944132 7.835766 6.553189 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656169 5.649901 6.484487 7.252540 7.258367 33 H 3.142394 3.628071 4.034490 4.052572 3.612994 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759146 4.034352 4.986164 5.041302 4.089314 36 H 7.308602 8.324098 9.605185 10.027075 9.207998 37 H 8.336878 9.153590 10.518974 11.155290 10.503680 38 H 10.057971 10.648571 12.032173 12.851714 12.376202 39 H 8.168832 8.220397 9.508608 10.633610 10.601859 40 H 5.918509 6.160947 7.501479 8.502954 8.335514 41 H 2.144780 1.081309 2.144853 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728190 3.972037 4.902317 4.955984 4.024014 45 H 3.460243 4.489881 5.708543 6.125554 5.417827 46 H 3.319323 3.650751 4.733162 5.439828 5.223294 47 H 4.010575 4.727229 5.639679 5.964329 5.413312 48 H 2.673700 3.195880 3.932206 4.244265 3.860173 31 32 33 34 35 31 C 0.000000 32 H 6.509111 0.000000 33 H 3.124194 4.158894 0.000000 34 H 4.436718 4.949115 4.921872 0.000000 35 H 2.822893 7.125380 4.809203 3.502664 0.000000 36 H 7.853027 8.730461 8.587319 5.259496 5.208005 37 H 9.127670 8.313602 9.264244 5.654073 6.806397 38 H 11.028626 9.041897 10.877380 7.036125 8.933887 39 H 9.453464 7.321713 9.464013 5.025905 8.083227 40 H 7.139996 6.421419 7.561672 2.777064 5.630778 41 H 3.363077 5.298598 4.172463 3.177006 4.518757 42 H 3.383904 8.037477 4.816945 6.932150 6.048102 43 H 2.131885 8.047903 4.133119 6.555889 4.557094 44 H 2.787645 5.156053 2.701678 3.637427 2.575941 45 H 4.093566 4.586329 3.795194 2.552137 3.022830 46 H 4.244901 7.387751 6.231192 2.675524 3.059592 47 H 4.434739 8.578288 6.847061 3.910612 2.518635 48 H 3.076731 7.890734 5.746371 3.774066 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317701 0.000000 38 H 4.710014 2.458074 0.000000 39 H 6.280621 4.949822 4.294460 0.000000 40 H 4.741502 4.290160 4.949890 2.472452 0.000000 41 H 8.230985 8.829834 10.121388 7.384002 5.482474 42 H 11.088497 12.237681 13.923300 11.611161 9.522228 43 H 9.710568 11.139605 13.116427 11.558312 9.249038 44 H 6.064599 7.097634 9.047627 8.299460 6.114782 45 H 4.854276 5.511687 7.327096 6.669268 4.602859 46 H 5.806704 6.889483 8.470123 6.394083 4.056541 47 H 5.354184 6.961407 8.863216 7.540281 5.150447 48 H 6.693276 8.112029 9.929961 8.103301 5.716656 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461772 5.954636 4.498822 0.000000 45 H 4.572743 7.183111 6.061508 1.771510 0.000000 46 H 3.491731 6.394755 6.057120 4.763914 4.402880 47 H 4.895613 6.878811 5.992306 4.923311 4.823431 48 H 3.557431 5.140401 4.555953 4.423718 4.740254 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984120475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000055 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3515 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 592. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000116 -0.000000458 -0.000000479 2 9 0.000000133 0.000000059 0.000000004 3 9 0.000000555 0.000000897 0.000000455 4 8 -0.000000148 0.000000418 0.000000088 5 7 0.000000114 -0.000000099 0.000000541 6 7 -0.000000776 0.000000175 0.000000639 7 7 -0.000000450 0.000000810 0.000001004 8 7 0.000000224 -0.000000272 -0.000000046 9 7 -0.000000316 -0.000000449 0.000000103 10 6 -0.000000537 -0.000000064 0.000000263 11 6 0.000000190 0.000000333 0.000000460 12 6 -0.000000332 0.000000081 0.000000326 13 6 0.000000502 0.000000039 -0.000000288 14 6 0.000000055 -0.000000207 -0.000000246 15 6 0.000000719 0.000000086 -0.000000396 16 6 -0.000000167 -0.000000242 -0.000000449 17 6 -0.000000229 -0.000000800 -0.000000416 18 6 -0.000000223 -0.000000212 -0.000000455 19 6 -0.000000504 -0.000000214 -0.000000312 20 6 -0.000000162 -0.000000431 -0.000000151 21 6 -0.000000366 -0.000000487 -0.000000401 22 6 -0.000000170 -0.000000712 -0.000000197 23 6 -0.000000432 -0.000000334 -0.000000139 24 6 0.000000014 -0.000000274 0.000000099 25 6 -0.000000302 -0.000000198 -0.000000130 26 6 0.000000188 0.000000309 0.000000132 27 6 0.000000246 0.000000585 0.000000178 28 6 0.000000670 0.000000558 0.000000084 29 6 0.000000494 0.000000650 0.000000375 30 6 0.000000329 0.000000438 0.000000030 31 6 0.000000273 0.000000102 0.000000133 32 1 -0.000000501 0.000000296 0.000000831 33 1 -0.000000258 0.000000205 0.000000529 34 1 -0.000000010 -0.000000042 0.000000085 35 1 0.000000204 -0.000000169 -0.000000351 36 1 -0.000000281 -0.000000752 -0.000000532 37 1 -0.000000525 -0.000000667 -0.000000453 38 1 -0.000000536 -0.000000709 -0.000000351 39 1 -0.000000125 -0.000000023 0.000000017 40 1 0.000000000 -0.000000018 -0.000000195 41 1 0.000000393 0.000000473 0.000000186 42 1 0.000000605 0.000000743 0.000000238 43 1 0.000000393 0.000000360 0.000000049 44 1 -0.000000231 -0.000000038 0.000000221 45 1 -0.000000096 -0.000000074 0.000000109 46 1 0.000000370 0.000000139 -0.000000344 47 1 0.000000382 -0.000000075 -0.000000549 48 1 0.000000506 0.000000264 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001004 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000096 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= 3.32D-11 DEPred=-3.26D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.10134102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48626 0.51374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 0.00000 -0.00000 1.93350 A29 1.88254 0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.398383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973640 7.928292 6.666321 2 9 0 -2.012127 10.806864 2.820623 3 9 0 2.347930 9.408346 -0.072975 4 8 0 1.087457 8.426230 4.446923 5 7 0 1.127603 11.186083 5.097255 6 7 0 2.117629 10.906767 5.974750 7 7 0 2.737438 12.579370 4.591096 8 7 0 -0.487013 7.382618 6.488845 9 7 0 3.761070 4.252762 12.000346 10 6 0 3.055606 11.765442 5.631117 11 6 0 1.519813 12.182361 4.282818 12 6 0 -0.105039 10.428605 5.106125 13 6 0 -0.056473 9.192659 4.168624 14 6 0 -1.346579 8.331817 4.367061 15 6 0 -1.353533 7.107232 3.441437 16 6 0 -1.470722 7.876736 5.798020 17 6 0 -2.190354 7.236019 8.031307 18 6 0 -0.870743 7.019001 7.765154 19 6 0 2.981805 4.723995 11.286725 20 6 0 0.123782 6.437851 8.684454 21 6 0 -0.112248 6.381128 10.061847 22 6 0 0.818506 5.818557 10.917105 23 6 0 2.013410 5.306762 10.403148 24 6 0 2.264227 5.366821 9.030206 25 6 0 1.324732 5.928571 8.182370 26 6 0 0.058017 9.654069 2.719146 27 6 0 1.168252 9.311371 1.951945 28 6 0 1.265859 9.754695 0.644583 29 6 0 0.293963 10.539136 0.050131 30 6 0 -0.818774 10.888929 0.804410 31 6 0 -0.913280 10.444058 2.109433 32 1 0 4.001384 11.812077 6.152084 33 1 0 0.892613 12.581559 3.498815 34 1 0 0.947410 8.008166 5.317037 35 1 0 -2.208155 8.960412 4.132010 36 1 0 -2.740275 7.011988 8.932408 37 1 0 -1.024504 6.795768 10.475522 38 1 0 0.629846 5.780409 11.983603 39 1 0 3.192051 4.971343 8.633544 40 1 0 1.514441 5.970904 7.117125 41 1 0 1.950692 8.702584 2.383680 42 1 0 0.410666 10.865253 -0.976108 43 1 0 -1.614032 11.500566 0.395468 44 1 0 -0.926986 11.085923 4.822146 45 1 0 -0.255378 10.105007 6.135537 46 1 0 -0.463340 6.500801 3.615258 47 1 0 -2.237216 6.493055 3.627222 48 1 0 -1.365150 7.414046 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467665 3.896763 5.601859 2.835724 0.000000 6 N 5.938905 5.197439 6.234844 3.090076 1.352097 7 N 7.652156 5.369797 5.653377 4.471219 2.188382 8 N 2.551974 5.244739 7.429533 2.781641 4.360029 9 N 9.344392 12.670965 13.203866 9.034391 10.132065 10 C 7.221300 5.873641 6.212356 4.052933 2.082753 11 C 6.630935 4.062586 5.230093 3.784493 1.345253 12 C 4.112742 3.000597 5.820744 2.422004 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875562 2.437176 3.847284 15 C 3.701184 3.808731 5.598843 2.951133 5.053196 16 C 1.736481 4.212323 7.169136 2.944773 4.265459 17 C 1.719293 6.319330 9.539099 5.000846 5.934687 18 C 2.540949 6.332380 8.803697 4.101889 5.336257 19 C 8.190420 11.559218 12.303972 8.004872 9.138172 20 C 3.986013 7.618063 9.511217 4.779016 6.035011 21 C 4.702221 8.696666 10.859610 6.095006 7.019401 22 C 6.074580 9.922132 11.662229 6.981085 7.923164 23 C 6.760693 10.195624 11.255401 6.787127 7.968913 24 C 6.291609 9.297322 9.960363 5.634825 7.115042 25 C 4.977278 7.980019 9.017011 4.499796 6.099035 26 C 5.267773 2.371652 3.619395 2.356385 3.024315 27 C 6.426003 3.620209 2.345494 2.648569 3.661854 28 C 7.587517 4.072764 1.343772 4.031679 4.679131 29 C 7.827369 3.614604 2.347897 4.942246 5.156254 30 C 6.911643 2.344343 3.604156 4.792339 4.722839 31 C 5.598159 1.358265 4.058460 3.679462 3.693627 32 H 7.999949 6.947762 6.874823 4.781475 3.124604 33 H 6.828901 3.470879 4.994489 4.266572 2.134850 34 H 4.147478 4.777410 5.742316 0.975443 3.190600 35 H 2.841473 2.273224 6.216144 3.353443 4.124632 36 H 2.455448 7.230850 10.617405 6.063926 6.862358 37 H 4.426257 8.698377 11.378473 6.592631 7.268575 38 H 6.772888 10.779864 12.707274 8.000708 8.768744 39 H 7.115424 9.743039 9.808313 5.821800 7.442464 40 H 4.917058 7.367707 8.013005 3.652522 5.606033 41 H 6.571878 4.508087 2.586707 2.253557 3.769446 42 H 8.859231 4.504276 2.586739 5.984659 6.123941 43 H 7.343926 2.553640 4.504882 5.758808 5.451812 44 H 4.190513 2.293795 6.123851 3.357491 2.075345 45 H 3.522608 3.816729 6.768173 2.733663 2.039459 46 H 4.200990 4.644606 5.473583 2.608431 5.165199 47 H 3.440690 4.394339 6.573731 3.932242 5.958818 48 H 4.593712 3.480169 4.883794 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403497 0.000000 9 N 9.126033 11.192730 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874468 0.000000 11 C 2.201627 1.317294 5.650791 11.289907 2.085760 12 C 2.433803 3.601489 3.366876 10.030858 3.471660 13 C 3.305598 4.410696 2.974061 10.015591 4.294547 14 C 4.606057 5.896702 2.478266 10.049568 5.724234 15 C 5.736122 6.928352 3.180156 10.371213 6.777472 16 C 4.699849 6.424955 1.299644 8.886713 5.969718 17 C 6.021838 8.041741 2.302619 7.750647 7.334622 18 C 5.220214 7.349239 1.381459 6.858762 6.519128 19 C 8.196984 10.324635 6.490040 1.156965 9.031795 20 C 5.593669 7.829753 2.467054 5.385129 6.804534 21 C 6.492928 8.744600 3.729580 4.826003 7.658818 22 C 7.211413 9.455648 4.874439 3.504826 8.265091 23 C 7.140142 9.337826 5.087540 2.591577 8.097716 24 C 6.328373 8.482364 4.253384 3.507619 7.288514 25 C 5.503154 7.689351 2.874839 4.829183 6.601051 26 C 4.050951 4.386443 4.434769 11.359022 4.682201 27 C 4.430527 4.484115 5.200332 11.544808 4.808417 28 C 5.519371 5.071420 6.546351 12.862763 5.666729 29 C 6.209833 5.545584 7.213222 13.940838 6.346488 30 C 5.946024 5.462897 6.687084 13.797198 6.251096 31 C 4.933678 4.903668 5.360351 12.570276 5.468123 32 H 2.097515 2.150111 6.314999 9.560500 1.080776 33 H 3.230457 2.143937 6.154075 12.242260 3.145044 34 H 3.194352 4.962570 1.954997 8.166171 4.319753 35 H 5.088849 6.145446 3.317595 10.940946 6.150015 36 H 6.893205 8.935776 3.344482 7.700198 8.190610 37 H 6.857861 9.068006 4.065326 5.629714 8.050665 38 H 8.037373 10.262407 5.831536 3.484042 9.058643 39 H 6.591875 8.627290 4.893822 3.489340 7.429197 40 H 5.102117 7.179719 2.528535 5.643155 6.177384 41 H 4.216879 4.530025 4.953493 10.749820 4.598671 42 H 7.157504 6.272625 8.286139 14.944517 7.173664 43 H 6.738418 6.140229 7.440222 14.700189 7.020520 44 H 3.260410 3.963808 4.084841 10.963416 4.120342 45 H 2.509946 4.179081 2.754974 9.207421 3.738194 46 H 5.625045 6.938750 3.005938 9.654481 6.645533 47 H 6.629963 7.919563 3.470364 10.540756 7.734832 48 H 6.094977 6.952546 4.187808 11.337933 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481804 17 C 7.230686 4.806021 4.827236 3.916559 4.667308 18 C 6.670960 4.391143 4.280520 3.673819 4.351482 19 C 10.335345 8.959408 8.936859 8.923735 9.274886 20 C 7.370394 5.364971 5.292842 4.938518 5.488147 21 C 8.349557 6.398538 6.529769 6.144864 6.774794 22 C 9.219740 7.474822 7.595534 7.342149 7.890757 23 C 9.218240 7.666783 7.632424 7.541541 7.939988 24 C 8.339271 6.828872 6.607395 6.601065 6.881247 25 C 7.372548 5.635409 5.354639 5.241001 5.571247 26 C 3.312730 2.514788 1.525449 2.537097 3.000093 27 C 3.714721 3.580271 2.535294 3.621697 3.665544 28 C 4.381188 4.715811 3.805695 4.765108 4.657539 29 C 4.703035 5.072918 4.347160 5.118547 5.098350 30 C 4.386489 4.384755 3.844005 4.416999 4.641240 31 C 3.696652 3.103813 2.557418 3.121889 3.619733 32 H 3.128811 4.457660 5.221271 6.625649 7.626159 33 H 1.080463 2.866002 3.582465 4.881407 5.917493 34 H 4.338337 2.647765 1.931232 2.503915 3.102240 35 H 4.929649 2.743644 2.164489 1.092105 2.154425 36 H 8.154741 5.766991 5.886574 4.952447 5.664176 37 H 8.592934 6.547773 6.816093 6.306859 7.048660 38 H 10.053812 8.333396 8.555021 8.272102 8.869208 39 H 8.586267 7.286645 6.950390 7.077770 7.223733 40 H 6.827556 5.151498 4.641242 4.617597 4.798665 41 H 3.987635 3.823204 2.730369 3.865652 3.818626 42 H 5.533650 6.119654 5.429922 6.168927 6.062163 43 H 5.039575 5.061269 4.689257 5.087833 5.352305 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177312 2.731745 4.177412 46 H 6.054639 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028606 2.501398 3.717470 1.398620 22 C 5.973416 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158730 3.753408 2.486608 3.719396 1.397762 26 C 3.869809 6.254694 5.767874 10.308131 6.777410 27 C 4.880026 7.248860 6.573117 10.557988 7.394236 28 C 6.129724 8.535387 7.921592 11.895696 8.771848 29 C 6.575768 8.987858 8.559759 12.934505 9.560389 30 C 5.868091 8.212980 7.964358 12.740869 9.099209 31 C 4.528527 6.855000 6.612110 11.494063 7.768918 32 H 6.749534 7.925239 7.022335 8.811639 7.094434 33 H 5.745177 7.656564 7.228632 11.258667 8.076330 34 H 2.469004 4.220075 3.205839 7.110676 3.805752 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821475 2.743576 2.723888 4.582664 2.157449 38 H 6.860642 5.068823 4.645556 2.670836 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779342 4.020168 2.684688 4.592766 2.146740 41 H 4.903653 7.155052 6.305173 9.805945 6.940200 42 H 7.639349 10.053366 9.635627 13.953597 10.630647 43 H 6.506938 8.764961 8.657318 13.625825 9.867034 44 H 3.398067 5.168808 5.020389 9.876414 6.134012 45 H 2.560502 3.945779 3.543692 8.122153 4.482050 46 H 2.769921 4.798397 4.201922 8.595200 5.103472 47 H 2.685973 4.466560 4.389345 9.435875 5.581484 48 H 3.436685 5.699908 5.408049 10.257110 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042484 7.942124 6.732809 27 C 8.717598 9.627885 9.390103 8.176945 7.091264 28 C 10.097771 11.009905 10.750467 9.516767 8.453456 29 C 10.848433 11.859602 11.726859 10.548770 9.404952 30 C 10.320833 11.430484 11.459391 10.376045 9.145167 31 C 8.966043 10.097991 10.185433 9.152704 7.891698 32 H 7.855152 8.292070 8.021391 7.269293 6.775114 33 H 9.084519 10.038661 10.092011 9.194023 8.147679 34 H 5.126728 6.014297 5.856831 4.743241 3.560509 35 H 6.797683 8.066563 8.396305 7.543767 6.170800 36 H 2.929188 4.245965 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282459 9.078480 8.709042 7.443247 6.458466 42 H 11.925487 12.926097 12.765308 11.566969 10.444332 43 H 11.040963 12.202758 12.315649 11.279292 10.015953 44 H 7.088960 8.242597 8.555245 7.784584 6.554359 45 H 5.413286 6.510781 6.810511 6.097370 4.912117 46 H 6.457251 7.444834 7.323624 6.168241 4.937931 47 H 6.777346 7.933145 8.086303 7.122053 5.809948 48 H 7.837637 8.941634 8.944137 7.835770 6.553191 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656164 5.649897 6.484480 7.252529 7.258357 33 H 3.142393 3.628074 4.034491 4.052567 3.612986 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759145 4.034350 4.986161 5.041300 4.089313 36 H 7.308601 8.324099 9.605186 10.027075 9.207996 37 H 8.336851 9.153568 10.518952 11.155265 10.503652 38 H 10.057952 10.648556 12.032159 12.851695 12.376181 39 H 8.168855 8.220424 9.508636 10.633636 10.601881 40 H 5.918537 6.160978 7.501510 8.502983 8.335540 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650754 4.733166 5.439834 5.223301 47 H 4.010574 4.727226 5.639678 5.964329 5.413313 48 H 2.673698 3.195874 3.932202 4.244265 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509103 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436717 4.949121 4.921876 0.000000 35 H 2.822893 7.125381 4.809200 3.502663 0.000000 36 H 7.853025 8.730466 8.587313 5.259496 5.208006 37 H 9.127641 8.313544 9.264187 5.654053 6.806383 38 H 11.028604 9.041842 10.877331 7.036111 8.933878 39 H 9.453485 7.321769 9.464050 5.025925 8.083236 40 H 7.140022 6.421487 7.561719 2.777098 5.630789 41 H 3.363077 5.298598 4.172470 3.177007 4.518754 42 H 3.383904 8.037465 4.816940 6.932151 6.048100 43 H 2.131886 8.047891 4.133107 6.555889 4.557094 44 H 2.787649 5.156051 2.701680 3.637426 2.575941 45 H 4.093568 4.586325 3.795194 2.552133 3.022838 46 H 4.244907 7.387753 6.231195 2.675521 3.059591 47 H 4.434740 8.578289 6.847058 3.910611 2.518632 48 H 3.076733 7.890728 5.746366 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317719 0.000000 38 H 4.710021 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290159 4.949890 2.472453 0.000000 41 H 8.230986 8.829815 10.121377 7.384032 5.482507 42 H 11.088497 12.237656 13.923282 11.611188 9.522257 43 H 9.710566 11.139575 13.116404 11.558333 9.249063 44 H 6.064587 7.097577 9.047578 8.299476 6.114811 45 H 4.854273 5.511632 7.327049 6.669281 4.602888 46 H 5.806706 6.889494 8.470137 6.394084 4.056535 47 H 5.354191 6.961431 8.863240 7.540279 5.150436 48 H 6.693280 8.112034 9.929968 8.103304 5.716655 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954641 4.498826 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491731 6.394761 6.057127 4.763915 4.402880 47 H 4.895609 6.878811 5.992308 4.923310 4.823435 48 H 3.557422 5.140402 4.555958 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986501305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000033 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 3.22D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2444 95. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000047 -0.000000486 -0.000000499 2 9 0.000000135 0.000000028 -0.000000026 3 9 0.000000616 0.000000857 0.000000385 4 8 0.000000092 0.000000249 0.000000134 5 7 -0.000000234 0.000000154 0.000000344 6 7 -0.000000376 0.000000113 0.000000449 7 7 -0.000000308 0.000000311 0.000000703 8 7 0.000000037 -0.000000219 -0.000000267 9 7 -0.000000472 -0.000000337 -0.000000088 10 6 -0.000000340 0.000000318 0.000000827 11 6 -0.000000276 0.000000304 0.000000628 12 6 -0.000000230 0.000000018 0.000000144 13 6 0.000000238 0.000000090 -0.000000011 14 6 0.000000136 -0.000000103 -0.000000236 15 6 0.000000481 0.000000049 -0.000000392 16 6 -0.000000030 -0.000000197 -0.000000314 17 6 -0.000000277 -0.000000580 -0.000000452 18 6 -0.000000116 -0.000000385 -0.000000365 19 6 -0.000000142 -0.000000484 0.000000099 20 6 -0.000000176 -0.000000414 -0.000000229 21 6 -0.000000412 -0.000000543 -0.000000340 22 6 -0.000000542 -0.000000541 -0.000000188 23 6 -0.000000360 -0.000000355 -0.000000156 24 6 -0.000000062 -0.000000183 -0.000000215 25 6 -0.000000159 -0.000000165 -0.000000208 26 6 0.000000185 0.000000286 0.000000103 27 6 0.000000362 0.000000504 0.000000189 28 6 0.000000541 0.000000637 0.000000219 29 6 0.000000495 0.000000619 0.000000249 30 6 0.000000366 0.000000415 0.000000088 31 6 0.000000227 0.000000214 0.000000090 32 1 -0.000000433 0.000000315 0.000000859 33 1 -0.000000181 0.000000258 0.000000566 34 1 0.000000068 0.000000064 0.000000010 35 1 0.000000134 -0.000000137 -0.000000306 36 1 -0.000000295 -0.000000739 -0.000000568 37 1 -0.000000488 -0.000000751 -0.000000394 38 1 -0.000000568 -0.000000752 -0.000000259 39 1 0.000000006 -0.000000035 -0.000000011 40 1 0.000000068 -0.000000026 -0.000000128 41 1 0.000000384 0.000000519 0.000000226 42 1 0.000000599 0.000000739 0.000000273 43 1 0.000000354 0.000000364 0.000000076 44 1 -0.000000195 -0.000000076 0.000000163 45 1 -0.000000220 -0.000000145 0.000000092 46 1 0.000000445 0.000000125 -0.000000341 47 1 0.000000447 -0.000000078 -0.000000572 48 1 0.000000526 0.000000180 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000362 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 0.000000047 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -5.78D-11 DEPred=-2.40D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.88572535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50059 0.49941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.181643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928286 6.666318 2 9 0 -2.012123 10.806873 2.820631 3 9 0 2.347923 9.408342 -0.072978 4 8 0 1.087455 8.426222 4.446919 5 7 0 1.127610 11.186076 5.097253 6 7 0 2.117642 10.906754 5.974739 7 7 0 2.737444 12.579362 4.591087 8 7 0 -0.487016 7.382617 6.488845 9 7 0 3.761073 4.252783 12.000354 10 6 0 3.055619 11.765428 5.631101 11 6 0 1.519815 12.182356 4.282817 12 6 0 -0.105033 10.428599 5.106129 13 6 0 -0.056474 9.192655 4.168624 14 6 0 -1.346582 8.331818 4.367061 15 6 0 -1.353540 7.107234 3.441435 16 6 0 -1.470725 7.876733 5.798019 17 6 0 -2.190359 7.236012 8.031304 18 6 0 -0.870747 7.018998 7.765153 19 6 0 2.981808 4.724011 11.286731 20 6 0 0.123779 6.437852 8.684455 21 6 0 -0.112262 6.381108 10.061845 22 6 0 0.818493 5.818542 10.917105 23 6 0 2.013411 5.306772 10.403153 24 6 0 2.264239 5.366852 9.030214 25 6 0 1.324742 5.928596 8.182376 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168248 9.311368 1.951943 28 6 0 1.265855 9.754695 0.644583 29 6 0 0.293962 10.539142 0.050134 30 6 0 -0.818772 10.888938 0.804415 31 6 0 -0.913279 10.444064 2.109438 32 1 0 4.001401 11.812059 6.152060 33 1 0 0.892610 12.581559 3.498821 34 1 0 0.947408 8.008157 5.317033 35 1 0 -2.208155 8.960416 4.132013 36 1 0 -2.740281 7.011980 8.932404 37 1 0 -1.024528 6.795727 10.475517 38 1 0 0.629824 5.780378 11.983601 39 1 0 3.192073 4.971393 8.633555 40 1 0 1.514460 5.970944 7.117133 41 1 0 1.950686 8.702576 2.383676 42 1 0 0.410665 10.865262 -0.976104 43 1 0 -1.614028 11.500580 0.395477 44 1 0 -0.926982 11.085918 4.822158 45 1 0 -0.255365 10.104997 6.135541 46 1 0 -0.463348 6.500800 3.615254 47 1 0 -2.237224 6.493059 3.627219 48 1 0 -1.365157 7.414050 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654696 4.233166 4.794039 0.000000 5 N 5.467673 3.896758 5.601856 2.835726 0.000000 6 N 5.938918 5.197435 6.234834 3.090075 1.352097 7 N 7.652164 5.369787 5.653370 4.471221 2.188382 8 N 2.551974 5.244738 7.429533 2.781642 4.360028 9 N 9.344393 12.670959 13.203868 9.034390 10.132052 10 C 7.221312 5.873634 6.212343 4.052932 2.082753 11 C 6.630940 4.062576 5.230092 3.784496 1.345253 12 C 4.112747 3.000598 5.820745 2.422003 1.446810 13 C 4.043141 2.871820 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875561 2.437176 3.847284 15 C 3.701180 3.808735 5.598842 2.951133 5.053196 16 C 1.736481 4.212324 7.169136 2.944774 4.265462 17 C 1.719293 6.319331 9.539100 5.000848 5.934693 18 C 2.540949 6.332380 8.803699 4.101891 5.336259 19 C 8.190421 11.559213 12.303974 8.004871 9.138160 20 C 3.986013 7.618062 9.511218 4.779017 6.035008 21 C 4.702220 8.696669 10.859618 6.095014 7.019413 22 C 6.074579 9.922133 11.662236 6.981092 7.923171 23 C 6.760694 10.195620 11.255403 6.787126 7.968903 24 C 6.291611 9.297313 9.960359 5.634816 7.115017 25 C 4.977280 7.980010 9.017007 4.499786 6.099011 26 C 5.267774 2.371652 3.619395 2.356384 3.024312 27 C 6.426003 3.620209 2.345494 2.648569 3.661852 28 C 7.587517 4.072764 1.343772 4.031678 4.679128 29 C 7.827369 3.614604 2.347897 4.942245 5.156250 30 C 6.911645 2.344343 3.604156 4.792338 4.722833 31 C 5.598160 1.358265 4.058460 3.679462 3.693622 32 H 7.999963 6.947754 6.874805 4.781472 3.124603 33 H 6.828903 3.470867 4.994496 4.266577 2.134850 34 H 4.147481 4.777411 5.742315 0.975443 3.190602 35 H 2.841473 2.273226 6.216143 3.353443 4.124631 36 H 2.455447 7.230851 10.617405 6.063928 6.862364 37 H 4.426256 8.698386 11.378486 6.592646 7.268602 38 H 6.772887 10.779868 12.707285 8.000718 8.768759 39 H 7.115427 9.743026 9.808304 5.821784 7.442426 40 H 4.917062 7.367694 8.012993 3.652501 5.605993 41 H 6.571878 4.508087 2.586707 2.253556 3.769447 42 H 8.859232 4.504276 2.586739 5.984658 6.123936 43 H 7.343928 2.553640 4.504883 5.758808 5.451806 44 H 4.190512 2.293798 6.123857 3.357491 2.075345 45 H 3.522619 3.816734 6.768172 2.733660 2.039458 46 H 4.200987 4.644609 5.473582 2.608430 5.165199 47 H 3.440684 4.394343 6.573730 3.932241 5.958819 48 H 4.593708 3.480173 4.883793 3.354581 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403498 0.000000 9 N 9.126019 11.192719 7.630128 0.000000 10 C 1.317273 1.358438 5.700440 9.874456 0.000000 11 C 2.201627 1.317294 5.650790 11.289896 2.085760 12 C 2.433803 3.601489 3.366871 10.030843 3.471660 13 C 3.305596 4.410695 2.974059 10.015587 4.294545 14 C 4.606058 5.896701 2.478266 10.049568 5.724233 15 C 5.736122 6.928350 3.180159 10.371222 6.777469 16 C 4.699854 6.424958 1.299644 8.886714 5.969723 17 C 6.021850 8.041749 2.302618 7.750648 7.334635 18 C 5.220220 7.349244 1.381460 6.858763 6.519135 19 C 8.196972 10.324626 6.490041 1.156965 9.031786 20 C 5.593669 7.829754 2.467054 5.385129 6.804537 21 C 6.492948 8.744619 3.729583 4.826003 7.658842 22 C 7.211426 9.455663 4.874440 3.504826 8.265108 23 C 7.140133 9.337821 5.087540 2.591577 8.097710 24 C 6.328344 8.482339 4.253383 3.507619 7.288486 25 C 5.503127 7.689328 2.874838 4.829183 6.601026 26 C 4.050945 4.386437 4.434769 11.359019 4.682193 27 C 4.430519 4.484110 5.200333 11.544808 4.808408 28 C 5.519362 5.071411 6.546351 12.862763 5.666716 29 C 6.209823 5.545571 7.213223 13.940837 6.346473 30 C 5.946015 5.462883 6.687084 13.797194 6.251083 31 C 4.933672 4.903657 5.360351 12.570272 5.468113 32 H 2.097514 2.150111 6.315003 9.560489 1.080776 33 H 3.230457 2.143937 6.154073 12.242249 3.145043 34 H 3.194353 4.962574 1.954997 8.166170 4.319754 35 H 5.088850 6.145443 3.317594 10.940945 6.150014 36 H 6.893218 8.935785 3.344482 7.700201 8.190624 37 H 6.857898 9.068042 4.065330 5.629713 8.050707 38 H 8.037397 10.262432 5.831539 3.484042 9.058673 39 H 6.591829 8.627248 4.893820 3.489341 7.429149 40 H 5.102069 7.179678 2.528531 5.643155 6.177338 41 H 4.216873 4.530024 4.953494 10.749821 4.598664 42 H 7.157493 6.272611 8.286139 14.944516 7.173649 43 H 6.738409 6.140213 7.440222 14.700185 7.020506 44 H 3.260411 3.963809 4.084832 10.963397 4.120343 45 H 2.509946 4.179081 2.754966 9.207400 3.738195 46 H 5.625043 6.938748 3.005942 9.654492 6.645530 47 H 6.629964 7.919561 3.470367 10.540768 7.734831 48 H 6.094975 6.952542 4.187811 11.337941 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481804 17 C 7.230690 4.806022 4.827237 3.916559 4.667307 18 C 6.670961 4.391139 4.280519 3.673819 4.351484 19 C 10.335335 8.959394 8.936855 8.923736 9.274894 20 C 7.370391 5.364963 5.292841 4.938518 5.488151 21 C 8.349570 6.398543 6.529774 6.144866 6.774796 22 C 9.219748 7.474822 7.595538 7.342151 7.890760 23 C 9.218232 7.666770 7.632421 7.541542 7.939996 24 C 8.339248 6.828849 6.607385 6.601064 6.881257 25 C 7.372525 5.635386 5.354628 5.241000 5.571257 26 C 3.312726 2.514789 1.525449 2.537097 3.000093 27 C 3.714720 3.580271 2.535294 3.621696 3.665543 28 C 4.381185 4.715812 3.805695 4.765107 4.657538 29 C 4.703028 5.072919 4.347160 5.118547 5.098351 30 C 4.386479 4.384755 3.844005 4.417000 4.641243 31 C 3.696644 3.103814 2.557418 3.121890 3.619735 32 H 3.128811 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582466 4.881406 5.917492 34 H 4.338340 2.647763 1.931232 2.503915 3.102239 35 H 4.929646 2.743645 2.164488 1.092105 2.154425 36 H 8.154745 5.766992 5.886575 4.952447 5.664174 37 H 8.592961 6.547790 6.816105 6.306864 7.048659 38 H 10.053829 8.333402 8.555028 8.272104 8.869210 39 H 8.586230 7.286613 6.950375 7.077768 7.223747 40 H 6.827519 5.151463 4.641223 4.617594 4.798680 41 H 3.987638 3.823204 2.730368 3.865651 3.818623 42 H 5.533642 6.119655 5.429923 6.168927 6.062165 43 H 5.039563 5.061270 4.689257 5.087834 5.352308 44 H 2.734937 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054639 4.216480 2.778102 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718318 3.028604 2.501399 3.717470 1.398620 22 C 5.973417 4.403437 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158730 3.753411 2.486609 3.719397 1.397762 26 C 3.869809 6.254694 5.767874 10.308128 6.777409 27 C 4.880026 7.248861 6.573117 10.557988 7.394236 28 C 6.129724 8.535387 7.921593 11.895696 8.771849 29 C 6.575768 8.987859 8.559760 12.934504 9.560390 30 C 5.868091 8.212980 7.964359 12.740866 9.099209 31 C 4.528528 6.855001 6.612110 11.494060 7.768917 32 H 6.749540 7.925254 7.022345 8.811631 7.094440 33 H 5.745176 7.656564 7.228631 11.258657 8.076326 34 H 2.469005 4.220078 3.205841 7.110675 3.805753 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821478 2.743572 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670836 3.401870 39 H 6.182471 5.870415 4.631772 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903653 7.155052 6.305174 9.805946 6.940201 42 H 7.639350 10.053367 9.635628 13.953596 10.630647 43 H 6.506939 8.764962 8.657319 13.625821 9.867033 44 H 3.398062 5.168802 5.020380 9.876396 6.134000 45 H 2.560504 3.945783 3.543688 8.122134 4.482039 46 H 2.769921 4.798396 4.201924 8.595210 5.103478 47 H 2.685972 4.466558 4.389347 9.435886 5.581489 48 H 3.436685 5.699907 5.408051 10.257118 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082736 9.042482 7.942116 6.732801 27 C 8.717605 9.627891 9.390103 8.176938 7.091257 28 C 10.097778 11.009911 10.750467 9.516761 8.453450 29 C 10.848439 11.859606 11.726858 10.548764 9.404946 30 C 10.320837 11.430487 11.459389 10.376038 9.145160 31 C 8.966048 10.097994 10.185430 9.152696 7.891690 32 H 7.855180 8.292092 8.021387 7.269264 6.775088 33 H 9.084528 10.038667 10.092003 9.194002 8.147659 34 H 5.126737 6.014303 5.856830 4.743232 3.560498 35 H 6.797684 8.066564 8.396304 7.543765 6.170797 36 H 2.929184 4.245963 5.260078 5.268893 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078487 8.709043 7.443241 6.458459 42 H 11.925493 12.926102 12.765307 11.566963 10.444326 43 H 11.040967 12.202760 12.315646 11.279284 10.015946 44 H 7.088958 8.242591 8.555228 7.784558 6.554334 45 H 5.413288 6.510777 6.810493 6.097340 4.912087 46 H 6.457254 7.444839 7.323634 6.168255 4.937944 47 H 6.777345 7.933147 8.086312 7.122069 5.809963 48 H 7.837639 8.941638 8.944145 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649885 6.484463 7.252512 7.258342 33 H 3.142393 3.628079 4.034495 4.052565 3.612979 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759144 4.034349 4.986161 5.041300 4.089314 36 H 7.308602 8.324099 9.605186 10.027075 9.207997 37 H 8.336863 9.153580 10.518964 11.155276 10.503662 38 H 10.057959 10.648566 12.032168 12.851703 12.376187 39 H 8.168841 8.220412 9.508625 10.633625 10.601869 40 H 5.918522 6.160964 7.501498 8.502971 8.335528 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955995 4.024024 45 H 3.460244 4.489879 5.708541 6.125555 5.417831 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010575 4.727225 5.639677 5.964331 5.413315 48 H 2.673698 3.195873 3.932202 4.244267 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124180 4.158893 0.000000 34 H 4.436717 4.949123 4.921880 0.000000 35 H 2.822893 7.125381 4.809195 3.502663 0.000000 36 H 7.853025 8.730483 8.587312 5.259499 5.208005 37 H 9.127651 8.313592 9.264208 5.654067 6.806386 38 H 11.028610 9.041879 10.877344 7.036120 8.933880 39 H 9.453472 7.321716 9.464018 5.025910 8.083232 40 H 7.140008 6.421437 7.561687 2.777075 5.630785 41 H 3.363077 5.298588 4.172479 3.177006 4.518753 42 H 3.383904 8.037445 4.816938 6.932150 6.048100 43 H 2.131886 8.047876 4.133097 6.555889 4.557095 44 H 2.787654 5.156052 2.701680 3.637423 2.575940 45 H 4.093571 4.586326 3.795194 2.552128 3.022844 46 H 4.244909 7.387749 6.231196 2.675520 3.059591 47 H 4.434742 8.578288 6.847056 3.910610 2.518633 48 H 3.076736 7.890723 5.746366 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317708 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829828 10.121387 7.384020 5.482492 42 H 11.088497 12.237667 13.923290 11.611178 9.522246 43 H 9.710566 11.139585 13.116409 11.558322 9.249052 44 H 6.064581 7.097585 9.047578 8.299444 6.114777 45 H 4.854277 5.511649 7.327052 6.669242 4.602846 46 H 5.806705 6.889493 8.470140 6.394101 4.056554 47 H 5.354188 6.961424 8.863238 7.540300 5.150459 48 H 6.693278 8.112033 9.929971 8.103316 5.716667 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954648 4.498831 0.000000 45 H 4.572739 7.183111 6.061514 1.771510 0.000000 46 H 3.491728 6.394762 6.057130 4.763914 4.402879 47 H 4.895607 6.878813 5.992312 4.923309 4.823437 48 H 3.557419 5.140404 4.555962 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989526936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 -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 2.89D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 465. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000003 -0.000000510 -0.000000553 2 9 0.000000148 -0.000000001 0.000000022 3 9 0.000000572 0.000000871 0.000000411 4 8 0.000000088 0.000000191 0.000000119 5 7 -0.000000167 -0.000000038 0.000000414 6 7 -0.000000314 0.000000200 0.000000296 7 7 -0.000000302 0.000000156 0.000000695 8 7 0.000000109 -0.000000278 -0.000000037 9 7 -0.000000336 -0.000000409 0.000000029 10 6 -0.000000386 0.000000360 0.000000961 11 6 -0.000000226 0.000000559 0.000000627 12 6 -0.000000227 -0.000000028 0.000000199 13 6 0.000000227 0.000000123 -0.000000064 14 6 0.000000100 -0.000000202 -0.000000279 15 6 0.000000534 0.000000063 -0.000000418 16 6 -0.000000138 -0.000000051 -0.000000380 17 6 -0.000000099 -0.000000594 -0.000000431 18 6 -0.000000174 -0.000000384 -0.000000378 19 6 -0.000000480 -0.000000308 -0.000000182 20 6 -0.000000198 -0.000000413 -0.000000299 21 6 -0.000000353 -0.000000527 -0.000000354 22 6 -0.000000306 -0.000000624 -0.000000239 23 6 -0.000000341 -0.000000347 -0.000000219 24 6 -0.000000127 -0.000000197 -0.000000024 25 6 -0.000000149 -0.000000233 -0.000000062 26 6 0.000000137 0.000000328 0.000000054 27 6 0.000000322 0.000000536 0.000000205 28 6 0.000000641 0.000000586 0.000000203 29 6 0.000000450 0.000000633 0.000000272 30 6 0.000000346 0.000000405 0.000000109 31 6 0.000000261 0.000000191 0.000000119 32 1 -0.000000443 0.000000327 0.000000867 33 1 -0.000000235 0.000000256 0.000000505 34 1 0.000000060 0.000000072 0.000000109 35 1 0.000000128 -0.000000113 -0.000000324 36 1 -0.000000292 -0.000000770 -0.000000576 37 1 -0.000000504 -0.000000695 -0.000000394 38 1 -0.000000561 -0.000000708 -0.000000295 39 1 -0.000000082 -0.000000044 -0.000000007 40 1 0.000000039 -0.000000060 -0.000000161 41 1 0.000000388 0.000000530 0.000000213 42 1 0.000000605 0.000000748 0.000000250 43 1 0.000000361 0.000000363 0.000000065 44 1 -0.000000203 -0.000000023 0.000000060 45 1 -0.000000265 -0.000000184 0.000000103 46 1 0.000000423 0.000000123 -0.000000350 47 1 0.000000434 -0.000000069 -0.000000561 48 1 0.000000529 0.000000191 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000365 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 0.000000051 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -8.19D-12 DEPred=-1.18D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.95940755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 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0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.280659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928282 6.666313 2 9 0 -2.012126 10.806863 2.820632 3 9 0 2.347925 9.408360 -0.072981 4 8 0 1.087461 8.426227 4.446919 5 7 0 1.127603 11.186079 5.097257 6 7 0 2.117628 10.906763 5.974752 7 7 0 2.737433 12.579375 4.591106 8 7 0 -0.487010 7.382612 6.488841 9 7 0 3.761065 4.252773 12.000356 10 6 0 3.055602 11.765444 5.631124 11 6 0 1.519808 12.182364 4.282826 12 6 0 -0.105038 10.428598 5.106127 13 6 0 -0.056471 9.192655 4.168622 14 6 0 -1.346575 8.331810 4.367055 15 6 0 -1.353524 7.107226 3.441430 16 6 0 -1.470719 7.876728 5.798014 17 6 0 -2.190353 7.236010 8.031301 18 6 0 -0.870742 7.018996 7.765149 19 6 0 2.981802 4.724003 11.286732 20 6 0 0.123782 6.437849 8.684452 21 6 0 -0.112234 6.381163 10.061848 22 6 0 0.818518 5.818595 10.917110 23 6 0 2.013407 5.306766 10.403152 24 6 0 2.264212 5.366789 9.030206 25 6 0 1.324718 5.928536 8.182367 26 6 0 0.058018 9.654070 2.719146 27 6 0 1.168251 9.311376 1.951940 28 6 0 1.265856 9.754705 0.644581 29 6 0 0.293958 10.539149 0.050133 30 6 0 -0.818778 10.888938 0.804416 31 6 0 -0.913282 10.444061 2.109438 32 1 0 4.001380 11.812079 6.152091 33 1 0 0.892607 12.581562 3.498824 34 1 0 0.947414 8.008161 5.317032 35 1 0 -2.208151 8.960403 4.132004 36 1 0 -2.740275 7.011976 8.932401 37 1 0 -1.024478 6.795830 10.475522 38 1 0 0.629869 5.780474 11.983611 39 1 0 3.192024 4.971285 8.633544 40 1 0 1.514415 5.970842 7.117118 41 1 0 1.950692 8.702587 2.383672 42 1 0 0.410659 10.865271 -0.976103 43 1 0 -1.614037 11.500576 0.395479 44 1 0 -0.926988 11.085915 4.822152 45 1 0 -0.255373 10.104995 6.135538 46 1 0 -0.463332 6.500795 3.615253 47 1 0 -2.237208 6.493049 3.627209 48 1 0 -1.365136 7.414043 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233164 4.794043 0.000000 5 N 5.467664 3.896758 5.601860 2.835724 0.000000 6 N 5.938905 5.197434 6.234847 3.090077 1.352097 7 N 7.652155 5.369794 5.653384 4.471223 2.188382 8 N 2.551974 5.244734 7.429537 2.781642 4.360027 9 N 9.344390 12.670958 13.203882 9.034395 10.132059 10 C 7.221299 5.873637 6.212363 4.052936 2.082753 11 C 6.630933 4.062582 5.230098 3.784496 1.345254 12 C 4.112739 3.000592 5.820745 2.422003 1.446810 13 C 4.043138 2.871817 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875561 2.437176 3.847285 15 C 3.701185 3.808735 5.598841 2.951132 5.053196 16 C 1.736481 4.212317 7.169137 2.944774 4.265459 17 C 1.719293 6.319322 9.539102 5.000847 5.934685 18 C 2.540948 6.332373 8.803702 4.101891 5.336254 19 C 8.190418 11.559211 12.303986 8.004875 9.138166 20 C 3.986012 7.618056 9.511224 4.779018 6.035007 21 C 4.702220 8.696644 10.859607 6.094997 7.019372 22 C 6.074579 9.922113 11.662230 6.981078 7.923137 23 C 6.760691 10.195617 11.255414 6.787129 7.968908 24 C 6.291607 9.297327 9.960388 5.634840 7.115062 25 C 4.977276 7.980026 9.017034 4.499814 6.099058 26 C 5.267771 2.371651 3.619395 2.356386 3.024314 27 C 6.426002 3.620209 2.345494 2.648572 3.661855 28 C 7.587515 4.072764 1.343772 4.031682 4.679131 29 C 7.827365 3.614604 2.347897 4.942248 5.156252 30 C 6.911638 2.344343 3.604157 4.792340 4.722836 31 C 5.598153 1.358265 4.058460 3.679463 3.693624 32 H 7.999949 6.947757 6.874831 4.781478 3.124603 33 H 6.828898 3.470875 4.994492 4.266575 2.134850 34 H 4.147480 4.777408 5.742320 0.975443 3.190600 35 H 2.841473 2.273221 6.216140 3.353442 4.124633 36 H 2.455449 7.230842 10.617407 6.063927 6.862356 37 H 4.426257 8.698343 11.378459 6.592612 7.268526 38 H 6.772888 10.779838 12.707269 8.000695 8.768704 39 H 7.115422 9.743054 9.808349 5.821824 7.442501 40 H 4.917054 7.367726 8.013039 3.652556 5.606082 41 H 6.571879 4.508087 2.586707 2.253560 3.769450 42 H 8.859227 4.504276 2.586739 5.984661 6.123939 43 H 7.343920 2.553641 4.504882 5.758809 5.451808 44 H 4.190507 2.293791 6.123853 3.357491 2.075345 45 H 3.522608 3.816726 6.768173 2.733661 2.039458 46 H 4.200990 4.644611 5.473589 2.608432 5.165200 47 H 3.440694 4.394339 6.573727 3.932242 5.958819 48 H 4.593714 3.480176 4.883787 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412263 6.403497 0.000000 9 N 9.126027 11.192726 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874463 0.000000 11 C 2.201627 1.317294 5.650791 11.289903 2.085760 12 C 2.433803 3.601490 3.366872 10.030851 3.471661 13 C 3.305598 4.410698 2.974060 10.015591 4.294549 14 C 4.606058 5.896704 2.478266 10.049568 5.724236 15 C 5.736122 6.928354 3.180157 10.371217 6.777473 16 C 4.699850 6.424956 1.299645 8.886713 5.969720 17 C 6.021838 8.041739 2.302619 7.750644 7.334621 18 C 5.220212 7.349237 1.381459 6.858761 6.519126 19 C 8.196978 10.324630 6.490040 1.156965 9.031791 20 C 5.593665 7.829750 2.467054 5.385128 6.804531 21 C 6.492896 8.744567 3.729576 4.826003 7.658785 22 C 7.211383 9.455618 4.874436 3.504826 8.265060 23 C 7.140137 9.337823 5.087539 2.591577 8.097712 24 C 6.328396 8.482390 4.253387 3.507619 7.288542 25 C 5.503182 7.689381 2.874844 4.829183 6.601083 26 C 4.050951 4.386446 4.434769 11.359024 4.682203 27 C 4.430529 4.484121 5.200335 11.544817 4.808423 28 C 5.519373 5.071425 6.546353 12.862774 5.666734 29 C 6.209832 5.545586 7.213223 13.940846 6.346490 30 C 5.946021 5.462896 6.687083 13.797200 6.251095 31 C 4.933676 4.903667 5.360350 12.570276 5.468122 32 H 2.097515 2.150111 6.315000 9.560495 1.080776 33 H 3.230456 2.143937 6.154074 12.242256 3.145044 34 H 3.194353 4.962573 1.954998 8.166173 4.319755 35 H 5.088851 6.145448 3.317595 10.940946 6.150017 36 H 6.893205 8.935774 3.344482 7.700193 8.190609 37 H 6.857808 9.067950 4.065318 5.629715 8.050609 38 H 8.037329 10.262359 5.831532 3.484041 9.058595 39 H 6.591919 8.627339 4.893827 3.489340 7.429248 40 H 5.102174 7.179778 2.528543 5.643156 6.177446 41 H 4.216884 4.530034 4.953498 10.749833 4.598680 42 H 7.157503 6.272627 8.286140 14.944526 7.173666 43 H 6.738414 6.140226 7.440220 14.700189 7.020517 44 H 3.260409 3.963809 4.084836 10.963407 4.120342 45 H 2.509944 4.179080 2.754968 9.207409 3.738192 46 H 5.625046 6.938755 3.005939 9.654485 6.645537 47 H 6.629964 7.919565 3.470368 10.540765 7.734834 48 H 6.094974 6.952545 4.187808 11.337935 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975875 2.527188 1.506703 2.481805 17 C 7.230683 4.806017 4.827236 3.916559 4.667310 18 C 6.670957 4.391137 4.280519 3.673818 4.351484 19 C 10.335341 8.959401 8.936858 8.923735 9.274889 20 C 7.370390 5.364965 5.292841 4.938518 5.488150 21 C 8.349527 6.398512 6.529756 6.144859 6.774800 22 C 9.219712 7.474799 7.595524 7.342145 7.890763 23 C 9.218236 7.666776 7.632424 7.541541 7.939991 24 C 8.339294 6.828884 6.607406 6.601069 6.881247 25 C 7.372574 5.635425 5.354653 5.241006 5.571246 26 C 3.312732 2.514788 1.525448 2.537096 3.000093 27 C 3.714726 3.580271 2.535294 3.621696 3.665543 28 C 4.381192 4.715811 3.805695 4.765107 4.657538 29 C 4.703036 5.072917 4.347159 5.118545 5.098351 30 C 4.386487 4.384752 3.844004 4.416998 4.641243 31 C 3.696652 3.103811 2.557417 3.121888 3.619735 32 H 3.128811 4.457660 5.221272 6.625651 7.626160 33 H 1.080463 2.866003 3.582467 4.881409 5.917495 34 H 4.338339 2.647764 1.931232 2.503915 3.102238 35 H 4.929651 2.743646 2.164489 1.092104 2.154425 36 H 8.154739 5.766988 5.886574 4.952448 5.664178 37 H 8.592882 6.547731 6.816069 6.306849 7.048666 38 H 10.053769 8.333363 8.555004 8.272096 8.869215 39 H 8.586309 7.286670 6.950411 7.077778 7.223732 40 H 6.827609 5.151534 4.641270 4.617606 4.798659 41 H 3.987642 3.823206 2.730370 3.865651 3.818622 42 H 5.533650 6.119653 5.429922 6.168925 6.062165 43 H 5.039572 5.061267 4.689256 5.087832 5.352309 44 H 2.734937 1.090096 2.183881 2.822811 4.233000 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054645 4.216482 2.778104 2.167474 1.091061 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246133 2.832746 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607511 5.701809 0.000000 20 C 3.597823 2.533553 1.473746 4.228168 0.000000 21 C 4.718313 3.028608 2.501398 3.717470 1.398619 22 C 5.973413 4.403438 3.772190 2.452458 2.418862 23 C 6.320691 5.198006 4.267213 1.434613 2.793557 24 C 5.540449 4.933047 3.762724 2.453572 2.418296 25 C 4.158733 3.753403 2.486608 3.719396 1.397761 26 C 3.869808 6.254693 5.767873 10.308133 6.777410 27 C 4.880027 7.248861 6.573119 10.557996 7.394240 28 C 6.129724 8.535388 7.921594 11.895706 8.771853 29 C 6.575766 8.987856 8.559759 12.934511 9.560391 30 C 5.868088 8.212975 7.964355 12.740870 9.099208 31 C 4.528524 6.854996 6.612106 11.494062 7.768916 32 H 6.749536 7.925238 7.022334 8.811635 7.094432 33 H 5.745176 7.656560 7.228628 11.258663 8.076326 34 H 2.469005 4.220077 3.205840 7.110678 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204014 6.596958 2.931539 37 H 4.821468 2.743581 2.723887 4.582664 2.157448 38 H 6.860639 5.068826 4.645556 2.670835 3.401869 39 H 6.182475 5.870406 4.631771 2.672966 3.401105 40 H 3.779347 4.020160 2.684687 4.592767 2.146740 41 H 4.903655 7.155056 6.305178 9.805957 6.940207 42 H 7.639348 10.053364 9.635627 13.953604 10.630649 43 H 6.506935 8.764956 8.657314 13.625824 9.867031 44 H 3.398063 5.168801 5.020381 9.876404 6.134003 45 H 2.560501 3.945776 3.543685 8.122142 4.482041 46 H 2.769921 4.798398 4.201922 8.595203 5.103474 47 H 2.685976 4.466566 4.389351 9.435883 5.581490 48 H 3.436686 5.699910 5.408050 10.257112 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040907 9.082723 9.042486 7.942138 6.732824 27 C 8.717591 9.627882 9.390110 8.176964 7.091284 28 C 10.097765 11.009902 10.750475 9.516787 8.453476 29 C 10.848423 11.859594 11.726864 10.548787 9.404969 30 C 10.320818 11.430472 11.459391 10.376058 9.145180 31 C 8.966027 10.097978 10.185431 9.152715 7.891710 32 H 7.855118 8.292037 8.021387 7.269324 6.775147 33 H 9.084489 10.038635 10.092007 9.194044 8.147702 34 H 5.126720 6.014290 5.856833 4.743254 3.560525 35 H 6.797677 8.066558 8.396304 7.543772 6.170805 36 H 2.929193 4.245967 5.260071 5.268880 4.273238 37 H 1.084096 2.132282 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282456 9.078480 8.709053 7.443270 6.458489 42 H 11.925478 12.926091 12.765314 11.566987 10.444350 43 H 11.040947 12.202744 12.315647 11.279303 10.015964 44 H 7.088930 8.242571 8.555235 7.784592 6.554371 45 H 5.413255 6.510753 6.810500 6.097378 4.912129 46 H 6.457257 7.444840 7.323627 6.168240 4.937928 47 H 6.777360 7.933159 8.086310 7.122052 5.809945 48 H 7.837641 8.941638 8.944139 7.835770 6.553190 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656167 5.649903 6.484485 7.252532 7.258357 33 H 3.142395 3.628077 4.034493 4.052567 3.612983 34 H 3.201415 3.615382 4.998363 5.879892 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089308 36 H 7.308600 8.324100 9.605187 10.027073 9.207992 37 H 8.336828 9.153550 10.518934 11.155242 10.503625 38 H 10.057936 10.648546 12.032149 12.851681 12.376162 39 H 8.168878 8.220454 9.508668 10.633665 10.601905 40 H 5.918566 6.161011 7.501543 8.503012 8.335566 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955988 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319331 3.650759 4.733173 5.439841 5.223308 47 H 4.010573 4.727224 5.639675 5.964327 5.413311 48 H 2.673695 3.195867 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509102 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949124 4.921878 0.000000 35 H 2.822889 7.125383 4.809200 3.502663 0.000000 36 H 7.853021 8.730465 8.587309 5.259498 5.208007 37 H 9.127613 8.313487 9.264136 5.654036 6.806371 38 H 11.028583 9.041790 10.877290 7.036099 8.933871 39 H 9.453506 7.321825 9.464089 5.025946 8.083243 40 H 7.140047 6.421551 7.561767 2.777133 5.630798 41 H 3.363077 5.298608 4.172476 3.177011 4.518751 42 H 3.383904 8.037467 4.816939 6.932153 6.048094 43 H 2.131886 8.047889 4.133103 6.555889 4.557090 44 H 2.787648 5.156051 2.701681 3.637425 2.575943 45 H 4.093566 4.586323 3.795194 2.552129 3.022843 46 H 4.244913 7.387756 6.231200 2.675520 3.059591 47 H 4.434739 8.578292 6.847059 3.910612 2.518630 48 H 3.076736 7.890726 5.746367 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317736 0.000000 38 H 4.710027 2.458078 0.000000 39 H 6.280598 4.949823 4.294459 0.000000 40 H 4.741477 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829802 10.121371 7.384065 5.482544 42 H 11.088495 12.237634 13.923269 11.611218 9.522287 43 H 9.710560 11.139546 13.116382 11.558355 9.249087 44 H 6.064580 7.097529 9.047541 8.299498 6.114842 45 H 4.854271 5.511584 7.327012 6.669300 4.602920 46 H 5.806706 6.889500 8.470145 6.394081 4.056525 47 H 5.354197 6.961450 8.863259 7.540273 5.150422 48 H 6.693283 8.112036 9.929973 8.103303 5.716651 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954641 4.498824 0.000000 45 H 4.572742 7.183109 6.061509 1.771511 0.000000 46 H 3.491733 6.394769 6.057135 4.763917 4.402879 47 H 4.895606 6.878809 5.992307 4.923310 4.823436 48 H 3.557412 5.140402 4.555964 4.423721 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986574541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000028 0.000009 -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 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2136 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2353 1319. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000000541 -0.000000463 2 9 -0.000000044 0.000000119 -0.000000109 3 9 0.000000689 0.000000823 0.000000325 4 8 0.000000179 0.000000163 0.000000097 5 7 -0.000000322 0.000000498 0.000000246 6 7 -0.000000440 0.000000102 0.000000630 7 7 -0.000000520 0.000000625 0.000000796 8 7 -0.000000294 -0.000000026 -0.000000719 9 7 -0.000000543 -0.000000273 -0.000000177 10 6 -0.000000122 0.000000086 0.000000623 11 6 -0.000000436 -0.000000238 0.000000605 12 6 0.000000025 0.000000064 0.000000158 13 6 -0.000000085 0.000000094 0.000000207 14 6 0.000000237 0.000000090 -0.000000172 15 6 0.000000289 0.000000048 -0.000000322 16 6 0.000000458 -0.000000513 -0.000000019 17 6 -0.000000572 -0.000000396 -0.000000401 18 6 0.000000011 -0.000000388 -0.000000639 19 6 -0.000000256 -0.000000455 0.000000025 20 6 -0.000000192 -0.000000413 -0.000000080 21 6 -0.000000393 -0.000000703 -0.000000062 22 6 -0.000000573 -0.000000539 -0.000000354 23 6 -0.000000213 -0.000000440 0.000000041 24 6 -0.000000109 -0.000000157 -0.000000068 25 6 0.000000127 -0.000000152 -0.000000405 26 6 0.000000338 0.000000220 0.000000154 27 6 0.000000447 0.000000423 0.000000182 28 6 0.000000302 0.000000763 0.000000310 29 6 0.000000534 0.000000564 0.000000209 30 6 0.000000419 0.000000375 0.000000150 31 6 0.000000352 0.000000307 -0.000000159 32 1 -0.000000396 0.000000327 0.000000876 33 1 -0.000000062 0.000000310 0.000000625 34 1 0.000000111 0.000000141 -0.000000140 35 1 0.000000109 -0.000000140 -0.000000255 36 1 -0.000000320 -0.000000707 -0.000000563 37 1 -0.000000465 -0.000000816 -0.000000382 38 1 -0.000000605 -0.000000771 -0.000000279 39 1 0.000000062 0.000000001 -0.000000058 40 1 0.000000094 -0.000000003 -0.000000104 41 1 0.000000390 0.000000527 0.000000281 42 1 0.000000594 0.000000729 0.000000337 43 1 0.000000338 0.000000367 0.000000111 44 1 -0.000000140 -0.000000116 0.000000182 45 1 -0.000000305 -0.000000125 0.000000078 46 1 0.000000513 0.000000122 -0.000000330 47 1 0.000000501 -0.000000087 -0.000000590 48 1 0.000000534 0.000000113 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000126 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= 2.00D-11 DEPred=-1.28D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.56313299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17064 0.82936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A55 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D116 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.556378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928285 6.666316 2 9 0 -2.012123 10.806871 2.820632 3 9 0 2.347921 9.408345 -0.072981 4 8 0 1.087457 8.426223 4.446919 5 7 0 1.127610 11.186076 5.097254 6 7 0 2.117640 10.906755 5.974742 7 7 0 2.737444 12.579363 4.591092 8 7 0 -0.487014 7.382617 6.488844 9 7 0 3.761071 4.252782 12.000355 10 6 0 3.055617 11.765430 5.631108 11 6 0 1.519816 12.182358 4.282819 12 6 0 -0.105033 10.428599 5.106128 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346580 8.331816 4.367059 15 6 0 -1.353536 7.107232 3.441434 16 6 0 -1.470723 7.876733 5.798018 17 6 0 -2.190358 7.236011 8.031303 18 6 0 -0.870746 7.018998 7.765152 19 6 0 2.981806 4.724010 11.286732 20 6 0 0.123780 6.437851 8.684454 21 6 0 -0.112258 6.381117 10.061845 22 6 0 0.818497 5.818551 10.917106 23 6 0 2.013410 5.306771 10.403153 24 6 0 2.264235 5.366842 9.030213 25 6 0 1.324739 5.928586 8.182375 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951941 28 6 0 1.265854 9.754696 0.644581 29 6 0 0.293959 10.539143 0.050133 30 6 0 -0.818775 10.888938 0.804416 31 6 0 -0.913280 10.444064 2.109438 32 1 0 4.001398 11.812061 6.152069 33 1 0 0.892612 12.581561 3.498822 34 1 0 0.947410 8.008159 5.317033 35 1 0 -2.208154 8.960413 4.132010 36 1 0 -2.740280 7.011979 8.932403 37 1 0 -1.024521 6.795743 10.475517 38 1 0 0.629831 5.780393 11.983602 39 1 0 3.192065 4.971377 8.633554 40 1 0 1.514453 5.970928 7.117131 41 1 0 1.950687 8.702578 2.383673 42 1 0 0.410661 10.865263 -0.976105 43 1 0 -1.614032 11.500579 0.395478 44 1 0 -0.926982 11.085918 4.822155 45 1 0 -0.255367 10.104997 6.135539 46 1 0 -0.463345 6.500799 3.615254 47 1 0 -2.237221 6.493057 3.627218 48 1 0 -1.365152 7.414048 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467671 3.896758 5.601859 2.835725 0.000000 6 N 5.938915 5.197435 6.234839 3.090074 1.352097 7 N 7.652163 5.369790 5.653376 4.471221 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360027 9 N 9.344392 12.670957 13.203873 9.034391 10.132052 10 C 7.221309 5.873635 6.212352 4.052932 2.082753 11 C 6.630940 4.062579 5.230096 3.784496 1.345253 12 C 4.112746 3.000595 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875561 2.437176 3.847284 15 C 3.701181 3.808735 5.598841 2.951133 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319328 9.539100 5.000849 5.934692 18 C 2.540949 6.332377 8.803700 4.101892 5.336258 19 C 8.190420 11.559211 12.303978 8.004872 9.138160 20 C 3.986013 7.618059 9.511221 4.779017 6.035008 21 C 4.702220 8.696663 10.859618 6.095012 7.019407 22 C 6.074579 9.922128 11.662237 6.981090 7.923166 23 C 6.760693 10.195618 11.255407 6.787127 7.968904 24 C 6.291610 9.297314 9.960366 5.634821 7.115024 25 C 4.977280 7.980012 9.017013 4.499791 6.099019 26 C 5.267773 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648570 3.661854 28 C 7.587516 4.072764 1.343772 4.031680 4.679130 29 C 7.827368 3.614604 2.347897 4.942246 5.156251 30 C 6.911642 2.344343 3.604156 4.792339 4.722835 31 C 5.598158 1.358265 4.058460 3.679462 3.693624 32 H 7.999960 6.947756 6.874815 4.781473 3.124604 33 H 6.828903 3.470871 4.994497 4.266577 2.134850 34 H 4.147481 4.777410 5.742317 0.975443 3.190601 35 H 2.841473 2.273224 6.216142 3.353443 4.124632 36 H 2.455448 7.230848 10.617406 6.063928 6.862363 37 H 4.426256 8.698377 11.378483 6.592641 7.268590 38 H 6.772887 10.779862 12.707284 8.000715 8.768751 39 H 7.115426 9.743030 9.808314 5.821791 7.442438 40 H 4.917061 7.367698 8.013003 3.652510 5.606007 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859230 4.504276 2.586739 5.984660 6.123938 43 H 7.343925 2.553640 4.504883 5.758809 5.451807 44 H 4.190513 2.293794 6.123855 3.357491 2.075345 45 H 3.522616 3.816730 6.768172 2.733660 2.039459 46 H 4.200987 4.644610 5.473584 2.608431 5.165199 47 H 3.440685 4.394342 6.573728 3.932242 5.958819 48 H 4.593709 3.480175 4.883790 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403496 0.000000 9 N 9.126019 11.192718 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874455 0.000000 11 C 2.201627 1.317294 5.650790 11.289896 2.085760 12 C 2.433804 3.601489 3.366871 10.030844 3.471661 13 C 3.305596 4.410696 2.974060 10.015588 4.294546 14 C 4.606058 5.896702 2.478266 10.049568 5.724234 15 C 5.736121 6.928351 3.180158 10.371221 6.777471 16 C 4.699852 6.424957 1.299644 8.886713 5.969722 17 C 6.021847 8.041747 2.302618 7.750647 7.334632 18 C 5.220218 7.349242 1.381460 6.858762 6.519133 19 C 8.196972 10.324625 6.490040 1.156965 9.031784 20 C 5.593668 7.829753 2.467054 5.385129 6.804535 21 C 6.492939 8.744610 3.729581 4.826003 7.658831 22 C 7.211418 9.455654 4.874439 3.504826 8.265099 23 C 7.140133 9.337819 5.087540 2.591577 8.097709 24 C 6.328351 8.482346 4.253384 3.507619 7.288494 25 C 5.503135 7.689335 2.874839 4.829183 6.601034 26 C 4.050947 4.386440 4.434769 11.359020 4.682197 27 C 4.430523 4.484114 5.200334 11.544811 4.808414 28 C 5.519366 5.071417 6.546352 12.862767 5.666723 29 C 6.209827 5.545577 7.213223 13.940839 6.346480 30 C 5.946018 5.462888 6.687083 13.797196 6.251088 31 C 4.933673 4.903661 5.360350 12.570273 5.468117 32 H 2.097515 2.150111 6.315001 9.560487 1.080776 33 H 3.230457 2.143937 6.154073 12.242249 3.145044 34 H 3.194351 4.962572 1.954998 8.166170 4.319753 35 H 5.088850 6.145445 3.317594 10.940945 6.150016 36 H 6.893216 8.935783 3.344482 7.700199 8.190621 37 H 6.857883 9.068026 4.065328 5.629713 8.050690 38 H 8.037385 10.262419 5.831537 3.484041 9.058659 39 H 6.591842 8.627261 4.893821 3.489340 7.429163 40 H 5.102085 7.179693 2.528533 5.643155 6.177354 41 H 4.216877 4.530028 4.953495 10.749825 4.598670 42 H 7.157497 6.272618 8.286139 14.944519 7.173656 43 H 6.738411 6.140219 7.440221 14.700185 7.020511 44 H 3.260411 3.963809 4.084833 10.963400 4.120343 45 H 2.509947 4.179081 2.754966 9.207402 3.738195 46 H 5.625044 6.938750 3.005941 9.654490 6.645532 47 H 6.629963 7.919562 3.470367 10.540767 7.734832 48 H 6.094975 6.952543 4.187810 11.337939 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481804 17 C 7.230689 4.806022 4.827237 3.916559 4.667307 18 C 6.670961 4.391140 4.280520 3.673819 4.351484 19 C 10.335335 8.959396 8.936856 8.923735 9.274892 20 C 7.370391 5.364965 5.292841 4.938518 5.488150 21 C 8.349563 6.398539 6.529772 6.144865 6.774796 22 C 9.219742 7.474819 7.595536 7.342150 7.890760 23 C 9.218232 7.666772 7.632422 7.541542 7.939994 24 C 8.339254 6.828855 6.607388 6.601065 6.881255 25 C 7.372533 5.635393 5.354632 5.241001 5.571255 26 C 3.312729 2.514789 1.525449 2.537097 3.000093 27 C 3.714724 3.580271 2.535294 3.621696 3.665543 28 C 4.381189 4.715812 3.805695 4.765107 4.657538 29 C 4.703033 5.072918 4.347160 5.118546 5.098350 30 C 4.386483 4.384754 3.844005 4.416999 4.641243 31 C 3.696648 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866003 3.582467 4.881408 5.917495 34 H 4.338339 2.647763 1.931232 2.503916 3.102240 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154745 5.766992 5.886575 4.952447 5.664174 37 H 8.592949 6.547781 6.816100 6.306861 7.048659 38 H 10.053819 8.333396 8.555024 8.272103 8.869210 39 H 8.586242 7.286622 6.950381 7.077770 7.223744 40 H 6.827533 5.151475 4.641231 4.617596 4.798676 41 H 3.987641 3.823205 2.730369 3.865651 3.818622 42 H 5.533647 6.119654 5.429922 6.168926 6.062164 43 H 5.039567 5.061268 4.689256 5.087833 5.352308 44 H 2.734937 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054641 4.216480 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308130 6.777409 27 C 4.880026 7.248861 6.573118 10.557991 7.394238 28 C 6.129724 8.535388 7.921593 11.895699 8.771851 29 C 6.575767 8.987858 8.559759 12.934506 9.560390 30 C 5.868090 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612109 11.494060 7.768917 32 H 6.749538 7.925250 7.022341 8.811629 7.094437 33 H 5.745177 7.656565 7.228631 11.258657 8.076327 34 H 2.469005 4.220079 3.205841 7.110675 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805950 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506937 8.764959 8.657317 13.625821 9.867032 44 H 3.398063 5.168804 5.020382 9.876398 6.134002 45 H 2.560502 3.945782 3.543688 8.122136 4.482040 46 H 2.769921 4.798395 4.201923 8.595208 5.103476 47 H 2.685973 4.466559 4.389347 9.435885 5.581488 48 H 3.436685 5.699907 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042483 7.942120 6.732805 27 C 8.717604 9.627891 9.390105 8.176944 7.091263 28 C 10.097777 11.009911 10.750470 9.516767 8.453456 29 C 10.848436 11.859605 11.726860 10.548769 9.404951 30 C 10.320834 11.430485 11.459389 10.376041 9.145163 31 C 8.966044 10.097991 10.185430 9.152699 7.891693 32 H 7.855169 8.292081 8.021385 7.269271 6.775096 33 H 9.084522 10.038662 10.092003 9.194009 8.147666 34 H 5.126734 6.014301 5.856831 4.743236 3.560503 35 H 6.797683 8.066563 8.396304 7.543766 6.170799 36 H 2.929186 4.245964 5.260077 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709047 7.443248 6.458466 42 H 11.925491 12.926101 12.765310 11.566968 10.444331 43 H 11.040963 12.202757 12.315646 11.279287 10.015949 44 H 7.088955 8.242589 8.555231 7.784565 6.554341 45 H 5.413284 6.510775 6.810495 6.097347 4.912095 46 H 6.457253 7.444838 7.323631 6.168251 4.937940 47 H 6.777346 7.933148 8.086311 7.122066 5.809960 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656160 5.649892 6.484472 7.252520 7.258348 33 H 3.142396 3.628081 4.034497 4.052569 3.612982 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308602 8.324100 9.605186 10.027074 9.207995 37 H 8.336858 9.153576 10.518960 11.155271 10.503655 38 H 10.057956 10.648564 12.032166 12.851700 12.376183 39 H 8.168848 8.220421 9.508634 10.633633 10.601876 40 H 5.918530 6.160973 7.501507 8.502979 8.335535 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319328 3.650755 4.733168 5.439837 5.223304 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673697 3.195871 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949121 4.921879 0.000000 35 H 2.822891 7.125382 4.809198 3.502664 0.000000 36 H 7.853024 8.730479 8.587313 5.259500 5.208006 37 H 9.127644 8.313574 9.264197 5.654063 6.806384 38 H 11.028605 9.041862 10.877336 7.036117 8.933878 39 H 9.453478 7.321732 9.464030 5.025916 8.083234 40 H 7.140015 6.421454 7.561700 2.777085 5.630787 41 H 3.363077 5.298595 4.172480 3.177008 4.518752 42 H 3.383904 8.037454 4.816941 6.932151 6.048097 43 H 2.131886 8.047882 4.133101 6.555889 4.557093 44 H 2.787651 5.156052 2.701680 3.637424 2.575941 45 H 4.093568 4.586326 3.795194 2.552128 3.022843 46 H 4.244910 7.387751 6.231199 2.675521 3.059591 47 H 4.434741 8.578289 6.847059 3.910612 2.518632 48 H 3.076737 7.890724 5.746368 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829826 10.121387 7.384029 5.482502 42 H 11.088496 12.237662 13.923288 11.611186 9.522254 43 H 9.710564 11.139577 13.116404 11.558327 9.249057 44 H 6.064583 7.097578 9.047574 8.299453 6.114789 45 H 4.854277 5.511639 7.327047 6.669252 4.602859 46 H 5.806704 6.889493 8.470140 6.394097 4.056548 47 H 5.354189 6.961427 8.863241 7.540296 5.150453 48 H 6.693278 8.112033 9.929970 8.103313 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954645 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491729 6.394764 6.057131 4.763915 4.402878 47 H 4.895606 6.878811 5.992310 4.923309 4.823436 48 H 3.557417 5.140403 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988581982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000025 -0.000007 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 3.77D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3513 3435. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000058 -0.000000501 -0.000000560 2 9 0.000000122 0.000000040 -0.000000071 3 9 0.000000612 0.000000865 0.000000383 4 8 0.000000046 0.000000198 0.000000080 5 7 -0.000000113 0.000000017 0.000000466 6 7 -0.000000497 0.000000222 0.000000497 7 7 -0.000000396 0.000000588 0.000000856 8 7 0.000000024 -0.000000258 -0.000000102 9 7 -0.000000350 -0.000000405 0.000000021 10 6 -0.000000376 0.000000058 0.000000620 11 6 -0.000000192 0.000000212 0.000000537 12 6 -0.000000150 0.000000051 0.000000249 13 6 0.000000196 0.000000159 -0.000000038 14 6 0.000000137 -0.000000108 -0.000000241 15 6 0.000000490 0.000000047 -0.000000391 16 6 -0.000000046 -0.000000220 -0.000000356 17 6 -0.000000145 -0.000000601 -0.000000431 18 6 -0.000000103 -0.000000368 -0.000000404 19 6 -0.000000489 -0.000000294 -0.000000197 20 6 -0.000000201 -0.000000385 -0.000000313 21 6 -0.000000367 -0.000000550 -0.000000330 22 6 -0.000000292 -0.000000633 -0.000000238 23 6 -0.000000295 -0.000000381 -0.000000161 24 6 -0.000000147 -0.000000204 -0.000000011 25 6 -0.000000118 -0.000000218 -0.000000108 26 6 0.000000269 0.000000284 0.000000060 27 6 0.000000315 0.000000514 0.000000235 28 6 0.000000590 0.000000593 0.000000242 29 6 0.000000480 0.000000632 0.000000236 30 6 0.000000324 0.000000409 0.000000128 31 6 0.000000230 0.000000217 0.000000117 32 1 -0.000000456 0.000000331 0.000000858 33 1 -0.000000186 0.000000266 0.000000519 34 1 0.000000061 0.000000087 0.000000020 35 1 0.000000148 -0.000000125 -0.000000307 36 1 -0.000000308 -0.000000745 -0.000000556 37 1 -0.000000499 -0.000000689 -0.000000388 38 1 -0.000000561 -0.000000697 -0.000000297 39 1 -0.000000081 -0.000000046 -0.000000013 40 1 0.000000033 -0.000000061 -0.000000143 41 1 0.000000389 0.000000527 0.000000224 42 1 0.000000607 0.000000746 0.000000253 43 1 0.000000356 0.000000366 0.000000067 44 1 -0.000000169 -0.000000063 0.000000116 45 1 -0.000000251 -0.000000123 0.000000099 46 1 0.000000444 0.000000129 -0.000000339 47 1 0.000000446 -0.000000070 -0.000000563 48 1 0.000000527 0.000000185 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000034 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= 6.82D-12 DEPred=-8.56D-11 R=-7.97D-02 Trust test=-7.97D-02 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.88443500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84052 0.15948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 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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=-3.380420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928282 6.666315 2 9 0 -2.012123 10.806872 2.820632 3 9 0 2.347923 9.408347 -0.072979 4 8 0 1.087457 8.426222 4.446918 5 7 0 1.127609 11.186076 5.097254 6 7 0 2.117641 10.906754 5.974740 7 7 0 2.737439 12.579367 4.591092 8 7 0 -0.487014 7.382615 6.488844 9 7 0 3.761071 4.252784 12.000356 10 6 0 3.055616 11.765431 5.631105 11 6 0 1.519811 12.182359 4.282821 12 6 0 -0.105033 10.428597 5.106130 13 6 0 -0.056473 9.192655 4.168624 14 6 0 -1.346580 8.331815 4.367059 15 6 0 -1.353535 7.107231 3.441433 16 6 0 -1.470724 7.876731 5.798017 17 6 0 -2.190358 7.236009 8.031303 18 6 0 -0.870746 7.018996 7.765151 19 6 0 2.981806 4.724011 11.286732 20 6 0 0.123780 6.437851 8.684454 21 6 0 -0.112254 6.381124 10.061845 22 6 0 0.818500 5.818559 10.917107 23 6 0 2.013410 5.306772 10.403153 24 6 0 2.264231 5.366834 9.030212 25 6 0 1.324735 5.928579 8.182373 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168249 9.311369 1.951942 28 6 0 1.265855 9.754698 0.644582 29 6 0 0.293961 10.539145 0.050134 30 6 0 -0.818773 10.888939 0.804417 31 6 0 -0.913279 10.444065 2.109439 32 1 0 4.001398 11.812063 6.152064 33 1 0 0.892605 12.581562 3.498825 34 1 0 0.947409 8.008156 5.317032 35 1 0 -2.208154 8.960412 4.132010 36 1 0 -2.740280 7.011977 8.932402 37 1 0 -1.024514 6.795757 10.475518 38 1 0 0.629837 5.780408 11.983604 39 1 0 3.192059 4.971363 8.633552 40 1 0 1.514447 5.970914 7.117129 41 1 0 1.950687 8.702578 2.383674 42 1 0 0.410664 10.865266 -0.976103 43 1 0 -1.614029 11.500581 0.395479 44 1 0 -0.926983 11.085916 4.822159 45 1 0 -0.255365 10.104994 6.135541 46 1 0 -0.463344 6.500798 3.615253 47 1 0 -2.237220 6.493056 3.627215 48 1 0 -1.365151 7.414048 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467672 3.896757 5.601857 2.835726 0.000000 6 N 5.938918 5.197434 6.234835 3.090074 1.352097 7 N 7.652163 5.369787 5.653376 4.471224 2.188382 8 N 2.551974 5.244736 7.429534 2.781642 4.360027 9 N 9.344391 12.670957 13.203872 9.034391 10.132052 10 C 7.221311 5.873633 6.212347 4.052933 2.082753 11 C 6.630939 4.062575 5.230096 3.784499 1.345253 12 C 4.112746 3.000596 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701181 3.808736 5.598841 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265462 17 C 1.719293 6.319328 9.539100 5.000848 5.934692 18 C 2.540948 6.332378 8.803699 4.101891 5.336257 19 C 8.190420 11.559211 12.303977 8.004872 9.138159 20 C 3.986013 7.618059 9.511220 4.779017 6.035007 21 C 4.702220 8.696660 10.859614 6.095009 7.019400 22 C 6.074579 9.922126 11.662234 6.981087 7.923160 23 C 6.760693 10.195618 11.255406 6.787126 7.968903 24 C 6.291610 9.297316 9.960368 5.634823 7.115029 25 C 4.977279 7.980014 9.017014 4.499794 6.099024 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648569 3.661852 28 C 7.587517 4.072764 1.343772 4.031679 4.679128 29 C 7.827368 3.614604 2.347897 4.942245 5.156249 30 C 6.911643 2.344343 3.604156 4.792339 4.722832 31 C 5.598159 1.358265 4.058460 3.679462 3.693622 32 H 7.999962 6.947753 6.874809 4.781474 3.124603 33 H 6.828901 3.470867 4.994500 4.266580 2.134850 34 H 4.147481 4.777410 5.742316 0.975443 3.190603 35 H 2.841473 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230849 10.617405 6.063928 6.862363 37 H 4.426256 8.698372 11.378477 6.592636 7.268579 38 H 6.772887 10.779858 12.707280 8.000711 8.768742 39 H 7.115425 9.743033 9.808317 5.821795 7.442446 40 H 4.917059 7.367704 8.013007 3.652517 5.606019 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123936 43 H 7.343926 2.553640 4.504882 5.758808 5.451805 44 H 4.190511 2.293796 6.123857 3.357491 2.075345 45 H 3.522618 3.816733 6.768172 2.733659 2.039458 46 H 4.200987 4.644611 5.473584 2.608430 5.165199 47 H 3.440686 4.394343 6.573728 3.932241 5.958819 48 H 4.593710 3.480176 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403498 0.000000 9 N 9.126019 11.192721 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874457 0.000000 11 C 2.201627 1.317294 5.650790 11.289896 2.085760 12 C 2.433803 3.601489 3.366870 10.030842 3.471660 13 C 3.305596 4.410697 2.974059 10.015587 4.294546 14 C 4.606059 5.896703 2.478266 10.049568 5.724234 15 C 5.736121 6.928352 3.180159 10.371221 6.777470 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021849 8.041747 2.302619 7.750646 7.334634 18 C 5.220219 7.349243 1.381459 6.858762 6.519134 19 C 8.196972 10.324627 6.490040 1.156965 9.031786 20 C 5.593669 7.829754 2.467054 5.385129 6.804537 21 C 6.492934 8.744604 3.729581 4.826003 7.658827 22 C 7.211413 9.455650 4.874439 3.504826 8.265095 23 C 7.140133 9.337821 5.087540 2.591576 8.097711 24 C 6.328358 8.482354 4.253384 3.507619 7.288502 25 C 5.503142 7.689345 2.874840 4.829183 6.601043 26 C 4.050945 4.386439 4.434768 11.359019 4.682194 27 C 4.430519 4.484114 5.200333 11.544810 4.808410 28 C 5.519362 5.071416 6.546351 12.862766 5.666718 29 C 6.209823 5.545574 7.213222 13.940838 6.346475 30 C 5.946014 5.462884 6.687083 13.797195 6.251083 31 C 4.933671 4.903658 5.360350 12.570272 5.468113 32 H 2.097515 2.150111 6.315003 9.560490 1.080776 33 H 3.230456 2.143937 6.154073 12.242249 3.145044 34 H 3.194353 4.962576 1.954997 8.166170 4.319756 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893218 8.935783 3.344482 7.700198 8.190623 37 H 6.857874 9.068015 4.065327 5.629713 8.050680 38 H 8.037377 10.262410 5.831536 3.484041 9.058651 39 H 6.591853 8.627276 4.893822 3.489340 7.429177 40 H 5.102099 7.179709 2.528535 5.643155 6.177370 41 H 4.216874 4.530030 4.953494 10.749824 4.598668 42 H 7.157493 6.272614 8.286139 14.944518 7.173650 43 H 6.738408 6.140214 7.440221 14.700185 7.020506 44 H 3.260410 3.963808 4.084831 10.963396 4.120343 45 H 2.509946 4.179081 2.754965 9.207398 3.738194 46 H 5.625043 6.938752 3.005941 9.654491 6.645532 47 H 6.629964 7.919563 3.470368 10.540769 7.734832 48 H 6.094973 6.952543 4.187810 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230688 4.806020 4.827237 3.916559 4.667308 18 C 6.670960 4.391138 4.280519 3.673819 4.351484 19 C 10.335335 8.959393 8.936855 8.923735 9.274893 20 C 7.370391 5.364962 5.292840 4.938518 5.488151 21 C 8.349557 6.398532 6.529768 6.144864 6.774797 22 C 9.219737 7.474812 7.595533 7.342149 7.890761 23 C 9.218232 7.666769 7.632421 7.541541 7.939995 24 C 8.339261 6.828856 6.607390 6.601066 6.881255 25 C 7.372540 5.635395 5.354635 5.241001 5.571254 26 C 3.312728 2.514789 1.525449 2.537097 3.000093 27 C 3.714724 3.580271 2.535293 3.621695 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657538 29 C 4.703030 5.072919 4.347160 5.118546 5.098351 30 C 4.386480 4.384755 3.844005 4.416999 4.641243 31 C 3.696645 3.103813 2.557418 3.121890 3.619736 32 H 3.128811 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582468 4.881407 5.917495 34 H 4.338342 2.647763 1.931232 2.503915 3.102238 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154744 5.766991 5.886575 4.952447 5.664175 37 H 8.592937 6.547771 6.816094 6.306859 7.048661 38 H 10.053810 8.333388 8.555020 8.272101 8.869212 39 H 8.586253 7.286627 6.950384 7.077771 7.223743 40 H 6.827546 5.151482 4.641237 4.617598 4.798675 41 H 3.987642 3.823205 2.730369 3.865650 3.818622 42 H 5.533644 6.119655 5.429922 6.168926 6.062165 43 H 5.039564 5.061269 4.689257 5.087834 5.352309 44 H 2.734936 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054642 4.216480 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767873 10.308129 6.777409 27 C 4.880026 7.248861 6.573117 10.557989 7.394237 28 C 6.129724 8.535387 7.921593 11.895698 8.771850 29 C 6.575767 8.987858 8.559759 12.934505 9.560390 30 C 5.868090 8.212979 7.964357 12.740866 9.099208 31 C 4.528527 6.854999 6.612109 11.494059 7.768916 32 H 6.749541 7.925253 7.022344 8.811632 7.094440 33 H 5.745176 7.656563 7.228630 11.258657 8.076325 34 H 2.469005 4.220078 3.205841 7.110675 3.805753 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821475 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305175 9.805949 6.940202 42 H 7.639349 10.053366 9.635628 13.953598 10.630647 43 H 6.506938 8.764960 8.657317 13.625820 9.867032 44 H 3.398062 5.168801 5.020379 9.876394 6.133998 45 H 2.560504 3.945781 3.543686 8.122132 4.482037 46 H 2.769921 4.798396 4.201924 8.595209 5.103477 47 H 2.685973 4.466560 4.389349 9.435886 5.581490 48 H 3.436685 5.699908 5.408051 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082731 9.042483 7.942122 6.732807 27 C 8.717600 9.627888 9.390104 8.176946 7.091265 28 C 10.097773 11.009908 10.750469 9.516769 8.453458 29 C 10.848433 11.859602 11.726859 10.548770 9.404952 30 C 10.320831 11.430482 11.459389 10.376043 9.145166 31 C 8.966041 10.097988 10.185429 9.152701 7.891695 32 H 7.855165 8.292078 8.021388 7.269281 6.775106 33 H 9.084515 10.038656 10.092003 9.194014 8.147672 34 H 5.126731 6.014299 5.856830 4.743238 3.560506 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282463 9.078485 8.709045 7.443249 6.458467 42 H 11.925488 12.926098 12.765309 11.566970 10.444333 43 H 11.040960 12.202755 12.315645 11.279289 10.015951 44 H 7.088946 8.242581 8.555227 7.784565 6.554342 45 H 5.413276 6.510767 6.810491 6.097347 4.912096 46 H 6.457255 7.444840 7.323632 6.168251 4.937940 47 H 6.777350 7.933151 8.086313 7.122066 5.809960 48 H 7.837640 8.941638 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252514 7.258343 33 H 3.142396 3.628083 4.034499 4.052568 3.612980 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308601 8.324099 9.605186 10.027074 9.207995 37 H 8.336852 9.153571 10.518955 11.155265 10.503650 38 H 10.057951 10.648559 12.032161 12.851696 12.376178 39 H 8.168852 8.220424 9.508638 10.633637 10.601879 40 H 5.918535 6.160978 7.501511 8.502983 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024023 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949124 4.921882 0.000000 35 H 2.822892 7.125382 4.809196 3.502663 0.000000 36 H 7.853024 8.730483 8.587311 5.259499 5.208006 37 H 9.127639 8.313565 9.264185 5.654058 6.806381 38 H 11.028601 9.041855 10.877326 7.036114 8.933877 39 H 9.453481 7.321747 9.464039 5.025920 8.083236 40 H 7.140020 6.421471 7.561711 2.777091 5.630789 41 H 3.363077 5.298592 4.172484 3.177007 4.518752 42 H 3.383904 8.037447 4.816941 6.932151 6.048098 43 H 2.131886 8.047876 4.133097 6.555889 4.557094 44 H 2.787653 5.156052 2.701679 3.637423 2.575941 45 H 4.093570 4.586325 3.795193 2.552127 3.022845 46 H 4.244911 7.387751 6.231200 2.675520 3.059591 47 H 4.434741 8.578289 6.847058 3.910610 2.518632 48 H 3.076737 7.890722 5.746368 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317716 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472453 0.000000 41 H 8.230987 8.829820 10.121382 7.384033 5.482507 42 H 11.088497 12.237657 13.923283 11.611189 9.522258 43 H 9.710565 11.139572 13.116400 11.558331 9.249062 44 H 6.064580 7.097566 9.047563 8.299457 6.114794 45 H 4.854276 5.511628 7.327037 6.669255 4.602865 46 H 5.806704 6.889495 8.470142 6.394096 4.056546 47 H 5.354191 6.961432 8.863245 7.540294 5.150450 48 H 6.693279 8.112034 9.929972 8.103313 5.716663 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498830 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491729 6.394765 6.057132 4.763915 4.402878 47 H 4.895605 6.878811 5.992311 4.923309 4.823437 48 H 3.557415 5.140403 4.555964 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989457679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3161 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000463 -0.000000574 2 9 0.000000156 0.000000016 -0.000000033 3 9 0.000000635 0.000000851 0.000000359 4 8 0.000000138 0.000000173 0.000000145 5 7 -0.000000138 0.000000069 0.000000449 6 7 -0.000000390 0.000000190 0.000000263 7 7 -0.000000137 0.000000207 0.000000507 8 7 -0.000000075 -0.000000251 -0.000000082 9 7 -0.000000280 -0.000000440 0.000000066 10 6 -0.000000434 0.000000362 0.000001121 11 6 -0.000000477 0.000000282 0.000000708 12 6 -0.000000119 0.000000037 0.000000151 13 6 0.000000117 0.000000132 -0.000000025 14 6 0.000000152 -0.000000072 -0.000000269 15 6 0.000000435 0.000000034 -0.000000408 16 6 0.000000051 -0.000000178 -0.000000309 17 6 -0.000000098 -0.000000599 -0.000000453 18 6 -0.000000036 -0.000000411 -0.000000401 19 6 -0.000000733 -0.000000160 -0.000000393 20 6 -0.000000218 -0.000000377 -0.000000390 21 6 -0.000000388 -0.000000618 -0.000000294 22 6 -0.000000223 -0.000000733 -0.000000279 23 6 -0.000000183 -0.000000438 -0.000000126 24 6 -0.000000165 -0.000000140 0.000000116 25 6 -0.000000034 -0.000000186 -0.000000081 26 6 0.000000208 0.000000308 0.000000031 27 6 0.000000328 0.000000520 0.000000245 28 6 0.000000567 0.000000610 0.000000291 29 6 0.000000476 0.000000624 0.000000189 30 6 0.000000317 0.000000409 0.000000144 31 6 0.000000251 0.000000200 0.000000134 32 1 -0.000000419 0.000000340 0.000000861 33 1 -0.000000163 0.000000283 0.000000520 34 1 0.000000088 0.000000099 0.000000045 35 1 0.000000127 -0.000000118 -0.000000295 36 1 -0.000000320 -0.000000742 -0.000000558 37 1 -0.000000535 -0.000000744 -0.000000375 38 1 -0.000000613 -0.000000741 -0.000000316 39 1 -0.000000074 0.000000025 -0.000000017 40 1 0.000000067 -0.000000011 -0.000000113 41 1 0.000000380 0.000000545 0.000000213 42 1 0.000000601 0.000000743 0.000000252 43 1 0.000000345 0.000000365 0.000000069 44 1 -0.000000207 -0.000000075 0.000000090 45 1 -0.000000277 -0.000000141 0.000000069 46 1 0.000000450 0.000000130 -0.000000341 47 1 0.000000461 -0.000000072 -0.000000570 48 1 0.000000527 0.000000161 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001121 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000088 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= -2.27D-11 DEPred=-3.38D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.67299348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23787 0.76213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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0.00000 0.00000 3.13946 D97 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13799 0.00000 0.00000 -0.00000 0.00000 -3.13799 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.070188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928283 6.666316 2 9 0 -2.012124 10.806871 2.820631 3 9 0 2.347922 9.408344 -0.072980 4 8 0 1.087456 8.426223 4.446919 5 7 0 1.127609 11.186075 5.097256 6 7 0 2.117637 10.906754 5.974746 7 7 0 2.737446 12.579360 4.591096 8 7 0 -0.487014 7.382618 6.488844 9 7 0 3.761073 4.252785 12.000353 10 6 0 3.055616 11.765428 5.631112 11 6 0 1.519818 12.182356 4.282821 12 6 0 -0.105034 10.428600 5.106128 13 6 0 -0.056473 9.192656 4.168624 14 6 0 -1.346581 8.331817 4.367059 15 6 0 -1.353537 7.107233 3.441434 16 6 0 -1.470724 7.876733 5.798018 17 6 0 -2.190358 7.236009 8.031303 18 6 0 -0.870746 7.018998 7.765152 19 6 0 2.981807 4.724012 11.286730 20 6 0 0.123780 6.437852 8.684454 21 6 0 -0.112256 6.381119 10.061845 22 6 0 0.818499 5.818553 10.917105 23 6 0 2.013411 5.306773 10.403152 24 6 0 2.264235 5.366842 9.030212 25 6 0 1.324738 5.928586 8.182374 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951942 28 6 0 1.265854 9.754696 0.644581 29 6 0 0.293959 10.539142 0.050133 30 6 0 -0.818775 10.888937 0.804415 31 6 0 -0.913280 10.444064 2.109438 32 1 0 4.001396 11.812058 6.152075 33 1 0 0.892616 12.581558 3.498821 34 1 0 0.947409 8.008160 5.317033 35 1 0 -2.208155 8.960414 4.132011 36 1 0 -2.740280 7.011976 8.932402 37 1 0 -1.024519 6.795747 10.475517 38 1 0 0.629834 5.780397 11.983602 39 1 0 3.192065 4.971375 8.633552 40 1 0 1.514452 5.970926 7.117129 41 1 0 1.950687 8.702578 2.383674 42 1 0 0.410662 10.865262 -0.976105 43 1 0 -1.614031 11.500578 0.395477 44 1 0 -0.926981 11.085920 4.822153 45 1 0 -0.255370 10.104999 6.135539 46 1 0 -0.463346 6.500800 3.615253 47 1 0 -2.237222 6.493058 3.627217 48 1 0 -1.365154 7.414049 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467672 3.896760 5.601859 2.835724 0.000000 6 N 5.938914 5.197437 6.234842 3.090074 1.352097 7 N 7.652164 5.369793 5.653377 4.471219 2.188382 8 N 2.551974 5.244736 7.429534 2.781641 4.360025 9 N 9.344392 12.670957 13.203870 9.034389 10.132049 10 C 7.221309 5.873638 6.212354 4.052931 2.082753 11 C 6.630942 4.062582 5.230095 3.784494 1.345253 12 C 4.112748 3.000596 5.820745 2.422003 1.446810 13 C 4.043141 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875561 2.437176 3.847284 15 C 3.701180 3.808734 5.598841 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265460 17 C 1.719293 6.319329 9.539100 5.000848 5.934691 18 C 2.540949 6.332378 8.803699 4.101891 5.336256 19 C 8.190420 11.559211 12.303975 8.004871 9.138157 20 C 3.986013 7.618060 9.511219 4.779016 6.035006 21 C 4.702220 8.696663 10.859615 6.095010 7.019403 22 C 6.074579 9.922128 11.662235 6.981088 7.923162 23 C 6.760693 10.195618 11.255404 6.787126 7.968900 24 C 6.291610 9.297314 9.960364 5.634820 7.115022 25 C 4.977279 7.980013 9.017011 4.499791 6.099017 26 C 5.267774 2.371651 3.619395 2.356385 3.024314 27 C 6.426003 3.620209 2.345494 2.648570 3.661854 28 C 7.587517 4.072764 1.343772 4.031679 4.679131 29 C 7.827368 3.614604 2.347897 4.942246 5.156253 30 C 6.911643 2.344343 3.604157 4.792339 4.722837 31 C 5.598159 1.358265 4.058460 3.679462 3.693625 32 H 7.999958 6.947758 6.874819 4.781473 3.124604 33 H 6.828906 3.470875 4.994494 4.266575 2.134850 34 H 4.147481 4.777410 5.742316 0.975443 3.190599 35 H 2.841473 2.273224 6.216142 3.353443 4.124632 36 H 2.455448 7.230850 10.617405 6.063928 6.862363 37 H 4.426256 8.698377 11.378480 6.592639 7.268586 38 H 6.772887 10.779862 12.707281 8.000713 8.768746 39 H 7.115425 9.743030 9.808312 5.821791 7.442437 40 H 4.917060 7.367700 8.013001 3.652511 5.606007 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123940 43 H 7.343927 2.553640 4.504883 5.758808 5.451810 44 H 4.190517 2.293795 6.123854 3.357491 2.075345 45 H 3.522617 3.816729 6.768173 2.733661 2.039459 46 H 4.200986 4.644609 5.473583 2.608431 5.165199 47 H 3.440684 4.394341 6.573728 3.932242 5.958818 48 H 4.593708 3.480173 4.883790 3.354581 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403494 0.000000 9 N 9.126014 11.192711 7.630127 0.000000 10 C 1.317273 1.358438 5.700435 9.874447 0.000000 11 C 2.201627 1.317294 5.650788 11.289891 2.085760 12 C 2.433803 3.601489 3.366871 10.030844 3.471660 13 C 3.305596 4.410696 2.974059 10.015587 4.294546 14 C 4.606057 5.896702 2.478266 10.049568 5.724233 15 C 5.736121 6.928351 3.180159 10.371221 6.777470 16 C 4.699851 6.424956 1.299644 8.886713 5.969720 17 C 6.021845 8.041746 2.302618 7.750647 7.334629 18 C 5.220214 7.349239 1.381459 6.858762 6.519129 19 C 8.196966 10.324618 6.490040 1.156965 9.031777 20 C 5.593663 7.829749 2.467054 5.385129 6.804529 21 C 6.492932 8.744604 3.729581 4.826003 7.658824 22 C 7.211412 9.455647 4.874439 3.504826 8.265091 23 C 7.140128 9.337813 5.087540 2.591576 8.097702 24 C 6.328348 8.482341 4.253384 3.507619 7.288488 25 C 5.503132 7.689332 2.874839 4.829183 6.601030 26 C 4.050949 4.386441 4.434768 11.359019 4.682199 27 C 4.430525 4.484115 5.200333 11.544808 4.808415 28 C 5.519369 5.071419 6.546351 12.862764 5.666726 29 C 6.209830 5.545581 7.213222 13.940837 6.346484 30 C 5.946021 5.462892 6.687083 13.797194 6.251092 31 C 4.933675 4.903664 5.360350 12.570271 5.468119 32 H 2.097515 2.150111 6.314997 9.560477 1.080776 33 H 3.230456 2.143937 6.154072 12.242245 3.145044 34 H 3.194350 4.962569 1.954997 8.166169 4.319751 35 H 5.088850 6.145446 3.317594 10.940945 6.150016 36 H 6.893213 8.935782 3.344482 7.700199 8.190619 37 H 6.857876 9.068020 4.065328 5.629713 8.050682 38 H 8.037378 10.262411 5.831537 3.484041 9.058650 39 H 6.591840 8.627257 4.893821 3.489340 7.429159 40 H 5.102084 7.179691 2.528534 5.643155 6.177352 41 H 4.216878 4.530027 4.953494 10.749822 4.598671 42 H 7.157501 6.272622 8.286139 14.944517 7.173660 43 H 6.738414 6.140224 7.440221 14.700184 7.020515 44 H 3.260410 3.963809 4.084835 10.963400 4.120343 45 H 2.509946 4.179081 2.754967 9.207403 3.738194 46 H 5.625043 6.938749 3.005942 9.654491 6.645531 47 H 6.629963 7.919562 3.470368 10.540767 7.734831 48 H 6.094975 6.952544 4.187811 11.337940 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975877 2.527189 1.506703 2.481804 17 C 7.230689 4.806023 4.827237 3.916559 4.667307 18 C 6.670959 4.391140 4.280519 3.673819 4.351484 19 C 10.335330 8.959395 8.936855 8.923735 9.274893 20 C 7.370388 5.364964 5.292841 4.938518 5.488151 21 C 8.349559 6.398538 6.529771 6.144864 6.774796 22 C 9.219738 7.474818 7.595535 7.342150 7.890760 23 C 9.218228 7.666771 7.632421 7.541541 7.939995 24 C 8.339251 6.828855 6.607388 6.601065 6.881255 25 C 7.372531 5.635394 5.354633 5.241001 5.571255 26 C 3.312729 2.514789 1.525449 2.537097 3.000093 27 C 3.714723 3.580271 2.535294 3.621696 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657537 29 C 4.703034 5.072919 4.347160 5.118546 5.098350 30 C 4.386486 4.384754 3.844005 4.416999 4.641242 31 C 3.696650 3.103813 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221269 6.625648 7.626157 33 H 1.080463 2.866002 3.582466 4.881408 5.917494 34 H 4.338336 2.647763 1.931232 2.503915 3.102240 35 H 4.929649 2.743646 2.164489 1.092105 2.154425 36 H 8.154746 5.766994 5.886576 4.952447 5.664174 37 H 8.592944 6.547779 6.816098 6.306861 7.048660 38 H 10.053814 8.333395 8.555023 8.272102 8.869210 39 H 8.586239 7.286623 6.950381 7.077770 7.223744 40 H 6.827532 5.151477 4.641232 4.617596 4.798676 41 H 3.987638 3.823205 2.730369 3.865651 3.818623 42 H 5.533648 6.119654 5.429922 6.168926 6.062164 43 H 5.039571 5.061269 4.689257 5.087833 5.352307 44 H 2.734937 1.090096 2.183880 2.822810 4.233000 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054640 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434612 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418296 25 C 4.158730 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254694 5.767874 10.308128 6.777409 27 C 4.880026 7.248861 6.573117 10.557988 7.394237 28 C 6.129724 8.535387 7.921592 11.895697 8.771849 29 C 6.575767 8.987858 8.559759 12.934504 9.560390 30 C 5.868090 8.212979 7.964358 12.740866 9.099208 31 C 4.528527 6.855000 6.612109 11.494059 7.768917 32 H 6.749536 7.925247 7.022336 8.811619 7.094430 33 H 5.745177 7.656566 7.228631 11.258653 8.076325 34 H 2.469005 4.220078 3.205840 7.110674 3.805753 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870412 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305175 9.805947 6.940202 42 H 7.639349 10.053366 9.635628 13.953597 10.630647 43 H 6.506938 8.764961 8.657317 13.625820 9.867032 44 H 3.398066 5.168808 5.020384 9.876399 6.134004 45 H 2.560503 3.945782 3.543688 8.122137 4.482041 46 H 2.769921 4.798395 4.201923 8.595208 5.103476 47 H 2.685973 4.466558 4.389347 9.435885 5.581489 48 H 3.436685 5.699907 5.408050 10.257117 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082733 9.042482 7.942120 6.732805 27 C 8.717602 9.627889 9.390103 8.176943 7.091262 28 C 10.097775 11.009909 10.750468 9.516766 8.453455 29 C 10.848435 11.859603 11.726858 10.548768 9.404950 30 C 10.320833 11.430484 11.459388 10.376041 9.145163 31 C 8.966043 10.097990 10.185429 9.152699 7.891693 32 H 7.855159 8.292071 8.021376 7.269265 6.775091 33 H 9.084519 10.038658 10.092000 9.194006 8.147664 34 H 5.126733 6.014300 5.856830 4.743236 3.560503 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929186 4.245964 5.260076 5.268890 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078485 8.709044 7.443246 6.458464 42 H 11.925490 12.926099 12.765308 11.566967 10.444330 43 H 11.040963 12.202757 12.315645 11.279287 10.015949 44 H 7.088956 8.242590 8.555232 7.784566 6.554343 45 H 5.413284 6.510774 6.810496 6.097349 4.912097 46 H 6.457254 7.444839 7.323632 6.168252 4.937941 47 H 6.777347 7.933149 8.086312 7.122066 5.809960 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656161 5.649894 6.484476 7.252524 7.258352 33 H 3.142394 3.628078 4.034495 4.052568 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041298 4.089312 36 H 7.308602 8.324099 9.605186 10.027075 9.207996 37 H 8.336856 9.153574 10.518958 11.155269 10.503654 38 H 10.057954 10.648561 12.032164 12.851699 12.376182 39 H 8.168848 8.220419 9.508633 10.633632 10.601875 40 H 5.918530 6.160972 7.501506 8.502978 8.335535 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902325 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650754 4.733166 5.439835 5.223303 47 H 4.010574 4.727224 5.639676 5.964328 5.413313 48 H 2.673697 3.195871 3.932200 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509099 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949119 4.921877 0.000000 35 H 2.822892 7.125381 4.809199 3.502663 0.000000 36 H 7.853025 8.730476 8.587315 5.259499 5.208006 37 H 9.127643 8.313564 9.264195 5.654061 6.806383 38 H 11.028604 9.041851 10.877332 7.036115 8.933878 39 H 9.453478 7.321727 9.464027 5.025916 8.083234 40 H 7.140015 6.421452 7.561699 2.777086 5.630788 41 H 3.363077 5.298597 4.172476 3.177008 4.518753 42 H 3.383904 8.037459 4.816941 6.932151 6.048098 43 H 2.131886 8.047886 4.133104 6.555889 4.557094 44 H 2.787650 5.156052 2.701680 3.637424 2.575942 45 H 4.093568 4.586325 3.795194 2.552129 3.022841 46 H 4.244909 7.387750 6.231197 2.675522 3.059591 47 H 4.434741 8.578288 6.847059 3.910612 2.518632 48 H 3.076735 7.890725 5.746368 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230987 8.829823 10.121384 7.384028 5.482501 42 H 11.088497 12.237661 13.923286 11.611184 9.522254 43 H 9.710565 11.139577 13.116404 11.558327 9.249058 44 H 6.064587 7.097578 9.047574 8.299455 6.114791 45 H 4.854278 5.511638 7.327046 6.669255 4.602863 46 H 5.806703 6.889494 8.470140 6.394098 4.056548 47 H 5.354188 6.961428 8.863242 7.540295 5.150453 48 H 6.693278 8.112033 9.929971 8.103313 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491729 6.394763 6.057130 4.763916 4.402879 47 H 4.895606 6.878810 5.992310 4.923310 4.823436 48 H 3.557417 5.140402 4.555962 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989582656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 -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 3.77D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000008 -0.000000535 -0.000000462 2 9 0.000000084 0.000000045 -0.000000011 3 9 0.000000599 0.000000864 0.000000402 4 8 0.000000100 0.000000213 0.000000102 5 7 -0.000000245 0.000000051 0.000000387 6 7 -0.000000274 0.000000068 0.000000528 7 7 -0.000000406 0.000000284 0.000000790 8 7 0.000000085 -0.000000211 -0.000000329 9 7 -0.000000472 -0.000000334 -0.000000087 10 6 -0.000000409 0.000000353 0.000000699 11 6 -0.000000099 0.000000465 0.000000575 12 6 -0.000000232 -0.000000034 0.000000170 13 6 0.000000188 0.000000036 0.000000019 14 6 0.000000157 -0.000000089 -0.000000235 15 6 0.000000469 0.000000062 -0.000000382 16 6 -0.000000048 -0.000000180 -0.000000346 17 6 -0.000000331 -0.000000560 -0.000000435 18 6 -0.000000221 -0.000000372 -0.000000330 19 6 -0.000000150 -0.000000494 0.000000094 20 6 -0.000000187 -0.000000419 -0.000000132 21 6 -0.000000395 -0.000000525 -0.000000310 22 6 -0.000000550 -0.000000499 -0.000000232 23 6 -0.000000340 -0.000000367 -0.000000114 24 6 -0.000000062 -0.000000227 -0.000000194 25 6 -0.000000149 -0.000000194 -0.000000242 26 6 0.000000193 0.000000296 0.000000129 27 6 0.000000412 0.000000494 0.000000142 28 6 0.000000517 0.000000663 0.000000192 29 6 0.000000496 0.000000608 0.000000277 30 6 0.000000398 0.000000400 0.000000067 31 6 0.000000228 0.000000252 0.000000016 32 1 -0.000000467 0.000000306 0.000000852 33 1 -0.000000208 0.000000261 0.000000543 34 1 0.000000067 0.000000083 0.000000030 35 1 0.000000133 -0.000000125 -0.000000303 36 1 -0.000000265 -0.000000730 -0.000000606 37 1 -0.000000450 -0.000000725 -0.000000408 38 1 -0.000000552 -0.000000719 -0.000000257 39 1 0.000000000 -0.000000069 -0.000000030 40 1 0.000000054 -0.000000053 -0.000000167 41 1 0.000000393 0.000000514 0.000000239 42 1 0.000000599 0.000000736 0.000000292 43 1 0.000000359 0.000000361 0.000000083 44 1 -0.000000216 -0.000000043 0.000000116 45 1 -0.000000246 -0.000000136 0.000000132 46 1 0.000000459 0.000000120 -0.000000338 47 1 0.000000447 -0.000000076 -0.000000570 48 1 0.000000527 0.000000181 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000864 RMS 0.000000362 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 0.000000035 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= -6.37D-12 DEPred=-1.07D-11 R= 5.95D-01 Trust test= 5.95D-01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.42749948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82950 0.17050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64148 R38 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 -0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 0.00000 -0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 -0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 0.00000 2.07799 A54 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 -0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 -0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 -0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 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3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.484265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928285 6.666316 2 9 0 -2.012122 10.806872 2.820633 3 9 0 2.347921 9.408346 -0.072982 4 8 0 1.087457 8.426222 4.446918 5 7 0 1.127610 11.186076 5.097254 6 7 0 2.117642 10.906754 5.974739 7 7 0 2.737441 12.579366 4.591091 8 7 0 -0.487014 7.382616 6.488844 9 7 0 3.761070 4.252783 12.000356 10 6 0 3.055617 11.765431 5.631104 11 6 0 1.519813 12.182360 4.282820 12 6 0 -0.105032 10.428597 5.106129 13 6 0 -0.056472 9.192655 4.168624 14 6 0 -1.346579 8.331815 4.367059 15 6 0 -1.353535 7.107231 3.441434 16 6 0 -1.470723 7.876732 5.798018 17 6 0 -2.190358 7.236011 8.031303 18 6 0 -0.870746 7.018997 7.765152 19 6 0 2.981805 4.724011 11.286732 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112257 6.381119 10.061845 22 6 0 0.818497 5.818553 10.917106 23 6 0 2.013409 5.306771 10.403153 24 6 0 2.264233 5.366840 9.030213 25 6 0 1.324737 5.928584 8.182375 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951941 28 6 0 1.265854 9.754697 0.644581 29 6 0 0.293959 10.539145 0.050134 30 6 0 -0.818774 10.888939 0.804417 31 6 0 -0.913279 10.444064 2.109439 32 1 0 4.001399 11.812062 6.152063 33 1 0 0.892606 12.581563 3.498825 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208154 8.960412 4.132010 36 1 0 -2.740280 7.011979 8.932403 37 1 0 -1.024519 6.795747 10.475517 38 1 0 0.629832 5.780397 11.983603 39 1 0 3.192063 4.971373 8.633554 40 1 0 1.514451 5.970924 7.117130 41 1 0 1.950687 8.702577 2.383672 42 1 0 0.410662 10.865265 -0.976104 43 1 0 -1.614031 11.500581 0.395480 44 1 0 -0.926982 11.085916 4.822158 45 1 0 -0.255364 10.104995 6.135540 46 1 0 -0.463344 6.500798 3.615254 47 1 0 -2.237221 6.493057 3.627216 48 1 0 -1.365151 7.414047 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467671 3.896757 5.601858 2.835726 0.000000 6 N 5.938917 5.197433 6.234836 3.090074 1.352097 7 N 7.652163 5.369787 5.653377 4.471224 2.188382 8 N 2.551974 5.244736 7.429535 2.781642 4.360028 9 N 9.344392 12.670957 13.203875 9.034391 10.132052 10 C 7.221310 5.873633 6.212349 4.052933 2.082753 11 C 6.630938 4.062576 5.230098 3.784499 1.345253 12 C 4.112745 3.000595 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701181 3.808736 5.598841 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319327 9.539101 5.000849 5.934692 18 C 2.540949 6.332377 8.803700 4.101892 5.336258 19 C 8.190420 11.559210 12.303979 8.004872 9.138160 20 C 3.986013 7.618059 9.511221 4.779017 6.035008 21 C 4.702220 8.696662 10.859618 6.095012 7.019405 22 C 6.074579 9.922127 11.662237 6.981089 7.923164 23 C 6.760693 10.195617 11.255408 6.787127 7.968904 24 C 6.291610 9.297314 9.960368 5.634822 7.115026 25 C 4.977279 7.980012 9.017015 4.499792 6.099020 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031680 4.679129 29 C 7.827367 3.614604 2.347897 4.942246 5.156250 30 C 6.911642 2.344343 3.604156 4.792339 4.722833 31 C 5.598158 1.358265 4.058460 3.679462 3.693622 32 H 7.999962 6.947753 6.874811 4.781474 3.124604 33 H 6.828900 3.470868 4.994502 4.266581 2.134850 34 H 4.147481 4.777409 5.742317 0.975443 3.190602 35 H 2.841473 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230847 10.617406 6.063929 6.862363 37 H 4.426256 8.698375 11.378482 6.592640 7.268587 38 H 6.772886 10.779860 12.707284 8.000714 8.768748 39 H 7.115426 9.743030 9.808316 5.821792 7.442441 40 H 4.917060 7.367700 8.013005 3.652512 5.606011 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859229 4.504276 2.586739 5.984660 6.123937 43 H 7.343925 2.553640 4.504882 5.758809 5.451805 44 H 4.190510 2.293795 6.123856 3.357491 2.075345 45 H 3.522617 3.816731 6.768172 2.733659 2.039459 46 H 4.200987 4.644611 5.473585 2.608430 5.165200 47 H 3.440686 4.394343 6.573728 3.932241 5.958819 48 H 4.593710 3.480176 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403498 0.000000 9 N 9.126020 11.192721 7.630127 0.000000 10 C 1.317273 1.358438 5.700441 9.874458 0.000000 11 C 2.201627 1.317294 5.650791 11.289897 2.085760 12 C 2.433803 3.601489 3.366870 10.030843 3.471660 13 C 3.305595 4.410697 2.974060 10.015588 4.294546 14 C 4.606058 5.896703 2.478266 10.049568 5.724234 15 C 5.736121 6.928352 3.180158 10.371221 6.777471 16 C 4.699854 6.424958 1.299644 8.886713 5.969723 17 C 6.021849 8.041748 2.302618 7.750647 7.334634 18 C 5.220220 7.349243 1.381459 6.858762 6.519135 19 C 8.196973 10.324628 6.490040 1.156965 9.031787 20 C 5.593670 7.829755 2.467054 5.385129 6.804538 21 C 6.492939 8.744610 3.729581 4.826003 7.658832 22 C 7.211419 9.455655 4.874439 3.504826 8.265100 23 C 7.140134 9.337822 5.087540 2.591576 8.097712 24 C 6.328354 8.482351 4.253384 3.507619 7.288498 25 C 5.503138 7.689340 2.874839 4.829183 6.601039 26 C 4.050945 4.386440 4.434769 11.359020 4.682195 27 C 4.430520 4.484115 5.200334 11.544811 4.808412 28 C 5.519363 5.071417 6.546352 12.862768 5.666720 29 C 6.209823 5.545575 7.213223 13.940840 6.346476 30 C 5.946015 5.462885 6.687083 13.797196 6.251084 31 C 4.933671 4.903659 5.360350 12.570272 5.468114 32 H 2.097515 2.150111 6.315004 9.560491 1.080776 33 H 3.230456 2.143937 6.154073 12.242250 3.145044 34 H 3.194352 4.962575 1.954998 8.166171 4.319755 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893218 8.935783 3.344482 7.700199 8.190623 37 H 6.857883 9.068024 4.065328 5.629713 8.050690 38 H 8.037385 10.262418 5.831537 3.484041 9.058659 39 H 6.591845 8.627268 4.893821 3.489341 7.429169 40 H 5.102089 7.179700 2.528533 5.643155 6.177360 41 H 4.216874 4.530030 4.953496 10.749826 4.598669 42 H 7.157494 6.272615 8.286140 14.944520 7.173652 43 H 6.738408 6.140215 7.440221 14.700185 7.020507 44 H 3.260411 3.963809 4.084832 10.963397 4.120343 45 H 2.509947 4.179081 2.754965 9.207399 3.738195 46 H 5.625043 6.938752 3.005941 9.654490 6.645533 47 H 6.629963 7.919563 3.470368 10.540768 7.734832 48 H 6.094973 6.952543 4.187810 11.337939 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230688 4.806021 4.827237 3.916559 4.667307 18 C 6.670961 4.391138 4.280519 3.673819 4.351484 19 C 10.335336 8.959394 8.936855 8.923735 9.274893 20 C 7.370392 5.364963 5.292841 4.938518 5.488151 21 C 8.349562 6.398536 6.529771 6.144864 6.774796 22 C 9.219741 7.474816 7.595535 7.342150 7.890760 23 C 9.218234 7.666770 7.632421 7.541542 7.939995 24 C 8.339258 6.828854 6.607389 6.601065 6.881255 25 C 7.372536 5.635393 5.354633 5.241001 5.571255 26 C 3.312729 2.514789 1.525449 2.537097 3.000093 27 C 3.714726 3.580272 2.535294 3.621695 3.665543 28 C 4.381190 4.715812 3.805695 4.765107 4.657538 29 C 4.703032 5.072919 4.347160 5.118546 5.098351 30 C 4.386481 4.384754 3.844005 4.416999 4.641244 31 C 3.696646 3.103812 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338342 2.647763 1.931232 2.503915 3.102239 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154744 5.766991 5.886575 4.952447 5.664175 37 H 8.592946 6.547777 6.816098 6.306861 7.048660 38 H 10.053817 8.333393 8.555023 8.272102 8.869210 39 H 8.586247 7.286623 6.950382 7.077770 7.223744 40 H 6.827538 5.151476 4.641233 4.617597 4.798676 41 H 3.987644 3.823205 2.730369 3.865650 3.818622 42 H 5.533646 6.119654 5.429922 6.168926 6.062165 43 H 5.039565 5.061268 4.689257 5.087833 5.352309 44 H 2.734936 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054643 4.216480 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308130 6.777409 27 C 4.880026 7.248861 6.573118 10.557991 7.394238 28 C 6.129724 8.535388 7.921594 11.895700 8.771851 29 C 6.575767 8.987858 8.559760 12.934506 9.560391 30 C 5.868090 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612109 11.494060 7.768916 32 H 6.749540 7.925253 7.022345 8.811633 7.094441 33 H 5.745176 7.656563 7.228630 11.258658 8.076326 34 H 2.469006 4.220079 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805951 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506937 8.764959 8.657317 13.625821 9.867032 44 H 3.398061 5.168801 5.020379 9.876395 6.133999 45 H 2.560503 3.945781 3.543686 8.122133 4.482038 46 H 2.769921 4.798396 4.201923 8.595208 5.103476 47 H 2.685974 4.466560 4.389348 9.435886 5.581490 48 H 3.436685 5.699908 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082734 9.042484 7.942121 6.732806 27 C 8.717603 9.627891 9.390106 8.176945 7.091264 28 C 10.097776 11.009911 10.750471 9.516769 8.453458 29 C 10.848436 11.859605 11.726860 10.548770 9.404952 30 C 10.320833 11.430484 11.459389 10.376042 9.145164 31 C 8.966043 10.097990 10.185430 9.152700 7.891694 32 H 7.855171 8.292084 8.021389 7.269277 6.775101 33 H 9.084519 10.038660 10.092004 9.194012 8.147669 34 H 5.126734 6.014301 5.856831 4.743237 3.560504 35 H 6.797683 8.066563 8.396304 7.543766 6.170799 36 H 2.929186 4.245964 5.260076 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709047 7.443250 6.458467 42 H 11.925491 12.926101 12.765310 11.566970 10.444332 43 H 11.040962 12.202756 12.315646 11.279288 10.015949 44 H 7.088951 8.242585 8.555228 7.784563 6.554340 45 H 5.413280 6.510771 6.810492 6.097345 4.912094 46 H 6.457253 7.444838 7.323632 6.168251 4.937940 47 H 6.777348 7.933150 8.086312 7.122066 5.809961 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649889 6.484468 7.252515 7.258344 33 H 3.142397 3.628085 4.034501 4.052570 3.612982 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308601 8.324100 9.605186 10.027074 9.207994 37 H 8.336856 9.153575 10.518959 11.155269 10.503653 38 H 10.057955 10.648563 12.032165 12.851699 12.376181 39 H 8.168849 8.220423 9.508636 10.633635 10.601877 40 H 5.918532 6.160975 7.501509 8.502981 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319329 3.650755 4.733169 5.439838 5.223306 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949123 4.921882 0.000000 35 H 2.822891 7.125382 4.809196 3.502663 0.000000 36 H 7.853023 8.730483 8.587310 5.259500 5.208006 37 H 9.127642 8.313575 9.264193 5.654062 6.806383 38 H 11.028603 9.041864 10.877333 7.036117 8.933878 39 H 9.453479 7.321738 9.464034 5.025917 8.083235 40 H 7.140016 6.421461 7.561705 2.777086 5.630788 41 H 3.363077 5.298593 4.172486 3.177008 4.518752 42 H 3.383904 8.037449 4.816943 6.932151 6.048097 43 H 2.131886 8.047877 4.133099 6.555889 4.557093 44 H 2.787652 5.156052 2.701679 3.637423 2.575941 45 H 4.093569 4.586326 3.795193 2.552127 3.022845 46 H 4.244911 7.387751 6.231201 2.675520 3.059591 47 H 4.434741 8.578289 6.847059 3.910611 2.518632 48 H 3.076737 7.890722 5.746369 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829825 10.121386 7.384032 5.482505 42 H 11.088496 12.237661 13.923287 11.611188 9.522256 43 H 9.710563 11.139575 13.116403 11.558329 9.249059 44 H 6.064580 7.097573 9.047569 8.299453 6.114789 45 H 4.854276 5.511635 7.327043 6.669251 4.602859 46 H 5.806704 6.889494 8.470140 6.394097 4.056548 47 H 5.354190 6.961429 8.863243 7.540296 5.150453 48 H 6.693279 8.112034 9.929971 8.103313 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491729 6.394766 6.057133 4.763915 4.402878 47 H 4.895605 6.878811 5.992311 4.923309 4.823437 48 H 3.557415 5.140403 4.555964 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988727679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 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 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1527. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000007 -0.000000569 -0.000000485 2 9 0.000000089 0.000000046 -0.000000037 3 9 0.000000610 0.000000858 0.000000399 4 8 0.000000129 0.000000182 0.000000062 5 7 -0.000000320 0.000000124 0.000000301 6 7 -0.000000243 0.000000170 0.000000786 7 7 -0.000000539 0.000000270 0.000000841 8 7 0.000000118 -0.000000172 -0.000000299 9 7 -0.000000415 -0.000000350 -0.000000060 10 6 -0.000000353 0.000000279 0.000000571 11 6 0.000000056 0.000000446 0.000000450 12 6 -0.000000258 -0.000000091 0.000000182 13 6 0.000000127 0.000000063 0.000000049 14 6 0.000000165 -0.000000071 -0.000000225 15 6 0.000000444 0.000000054 -0.000000376 16 6 -0.000000083 -0.000000189 -0.000000360 17 6 -0.000000262 -0.000000545 -0.000000503 18 6 -0.000000255 -0.000000408 -0.000000242 19 6 -0.000000294 -0.000000432 -0.000000010 20 6 -0.000000188 -0.000000405 -0.000000181 21 6 -0.000000373 -0.000000572 -0.000000295 22 6 -0.000000491 -0.000000535 -0.000000261 23 6 -0.000000339 -0.000000357 -0.000000135 24 6 -0.000000084 -0.000000210 -0.000000128 25 6 -0.000000099 -0.000000195 -0.000000191 26 6 0.000000219 0.000000298 0.000000133 27 6 0.000000431 0.000000489 0.000000160 28 6 0.000000514 0.000000662 0.000000204 29 6 0.000000487 0.000000603 0.000000268 30 6 0.000000389 0.000000388 0.000000087 31 6 0.000000197 0.000000281 0.000000011 32 1 -0.000000481 0.000000315 0.000000879 33 1 -0.000000188 0.000000230 0.000000539 34 1 0.000000070 0.000000094 0.000000037 35 1 0.000000133 -0.000000119 -0.000000298 36 1 -0.000000268 -0.000000739 -0.000000601 37 1 -0.000000464 -0.000000726 -0.000000397 38 1 -0.000000553 -0.000000721 -0.000000273 39 1 -0.000000020 -0.000000053 -0.000000026 40 1 0.000000061 -0.000000055 -0.000000169 41 1 0.000000399 0.000000521 0.000000250 42 1 0.000000596 0.000000734 0.000000287 43 1 0.000000354 0.000000353 0.000000085 44 1 -0.000000196 -0.000000025 0.000000088 45 1 -0.000000268 -0.000000147 0.000000139 46 1 0.000000468 0.000000120 -0.000000338 47 1 0.000000457 -0.000000072 -0.000000568 48 1 0.000000527 0.000000178 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000364 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 0.000000041 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= -2.32D-11 DEPred=-1.48D-12 R= 1.56D+01 Trust test= 1.56D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.57028527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.044456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928276 6.666315 2 9 0 -2.012127 10.806869 2.820626 3 9 0 2.347923 9.408342 -0.072978 4 8 0 1.087453 8.426228 4.446922 5 7 0 1.127609 11.186076 5.097258 6 7 0 2.117627 10.906758 5.974762 7 7 0 2.737458 12.579348 4.591102 8 7 0 -0.487014 7.382623 6.488846 9 7 0 3.761080 4.252786 12.000347 10 6 0 3.055613 11.765424 5.631129 11 6 0 1.519831 12.182347 4.282818 12 6 0 -0.105038 10.428606 5.106125 13 6 0 -0.056476 9.192659 4.168624 14 6 0 -1.346584 8.331821 4.367061 15 6 0 -1.353542 7.107237 3.441435 16 6 0 -1.470725 7.876735 5.798019 17 6 0 -2.190359 7.236003 8.031302 18 6 0 -0.870746 7.018998 7.765152 19 6 0 2.981813 4.724013 11.286725 20 6 0 0.123781 6.437853 8.684453 21 6 0 -0.112253 6.381120 10.061844 22 6 0 0.818503 5.818554 10.917103 23 6 0 2.013415 5.306774 10.403148 24 6 0 2.264237 5.366844 9.030208 25 6 0 1.324739 5.928588 8.182371 26 6 0 0.058014 9.654069 2.719146 27 6 0 1.168247 9.311369 1.951943 28 6 0 1.265855 9.754693 0.644582 29 6 0 0.293960 10.539137 0.050130 30 6 0 -0.818776 10.888932 0.804411 31 6 0 -0.913282 10.444061 2.109434 32 1 0 4.001387 11.812055 6.152102 33 1 0 0.892639 12.581545 3.498809 34 1 0 0.947407 8.008167 5.317037 35 1 0 -2.208158 8.960418 4.132013 36 1 0 -2.740282 7.011964 8.932400 37 1 0 -1.024515 6.795747 10.475518 38 1 0 0.629839 5.780397 11.983600 39 1 0 3.192067 4.971378 8.633547 40 1 0 1.514452 5.970929 7.117127 41 1 0 1.950687 8.702580 2.383678 42 1 0 0.410663 10.865255 -0.976108 43 1 0 -1.614033 11.500572 0.395471 44 1 0 -0.926981 11.085928 4.822142 45 1 0 -0.255383 10.105008 6.135536 46 1 0 -0.463349 6.500804 3.615252 47 1 0 -2.237226 6.493061 3.627220 48 1 0 -1.365161 7.414053 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467678 3.896767 5.601861 2.835721 0.000000 6 N 5.938911 5.197443 6.234857 3.090078 1.352097 7 N 7.652169 5.369807 5.653376 4.471210 2.188382 8 N 2.551974 5.244737 7.429531 2.781638 4.360020 9 N 9.344392 12.670959 13.203861 9.034386 10.132044 10 C 7.221308 5.873648 6.212366 4.052929 2.082753 11 C 6.630952 4.062594 5.230086 3.784483 1.345254 12 C 4.112755 3.000596 5.820744 2.422004 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875562 2.437176 3.847283 15 C 3.701175 3.808729 5.598841 2.951135 5.053196 16 C 1.736481 4.212324 7.169135 2.944772 4.265459 17 C 1.719293 6.319335 9.539099 5.000847 5.934694 18 C 2.540948 6.332382 8.803697 4.101889 5.336255 19 C 8.190420 11.559213 12.303967 8.004868 9.138152 20 C 3.986013 7.618063 9.511215 4.779013 6.035003 21 C 4.702221 8.696667 10.859611 6.095007 7.019400 22 C 6.074580 9.922132 11.662229 6.981085 7.923158 23 C 6.760693 10.195621 11.255397 6.787122 7.968896 24 C 6.291609 9.297316 9.960356 5.634817 7.115018 25 C 4.977278 7.980014 9.017005 4.499788 6.099013 26 C 5.267777 2.371651 3.619395 2.356385 3.024317 27 C 6.426005 3.620209 2.345494 2.648570 3.661856 28 C 7.587519 4.072764 1.343772 4.031679 4.679134 29 C 7.827372 3.614604 2.347897 4.942246 5.156258 30 C 6.911648 2.344343 3.604156 4.792339 4.722843 31 C 5.598164 1.358265 4.058460 3.679462 3.693631 32 H 7.999954 6.947769 6.874838 4.781472 3.124604 33 H 6.828922 3.470889 4.994470 4.266560 2.134850 34 H 4.147480 4.777410 5.742317 0.975443 3.190593 35 H 2.841474 2.273224 6.216145 3.353443 4.124632 36 H 2.455448 7.230857 10.617405 6.063927 6.862368 37 H 4.426258 8.698382 11.378477 6.592636 7.268583 38 H 6.772888 10.779866 12.707276 8.000710 8.768742 39 H 7.115424 9.743031 9.808302 5.821788 7.442432 40 H 4.917058 7.367699 8.012995 3.652508 5.606003 41 H 6.571879 4.508087 2.586707 2.253557 3.769447 42 H 8.859234 4.504276 2.586739 5.984659 6.123946 43 H 7.343932 2.553640 4.504882 5.758808 5.451817 44 H 4.190535 2.293793 6.123846 3.357491 2.075345 45 H 3.522620 3.816725 6.768175 2.733666 2.039459 46 H 4.200982 4.644603 5.473580 2.608432 5.165197 47 H 3.440677 4.394337 6.573729 3.932243 5.958818 48 H 4.593704 3.480166 4.883793 3.354584 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412251 6.403484 0.000000 9 N 9.126004 11.192692 7.630127 0.000000 10 C 1.317273 1.358438 5.700423 9.874429 0.000000 11 C 2.201627 1.317294 5.650782 11.289880 2.085760 12 C 2.433804 3.601489 3.366873 10.030848 3.471661 13 C 3.305600 4.410693 2.974058 10.015586 4.294547 14 C 4.606056 5.896701 2.478267 10.049568 5.724232 15 C 5.736124 6.928348 3.180161 10.371221 6.777471 16 C 4.699845 6.424953 1.299644 8.886713 5.969714 17 C 6.021839 8.041747 2.302619 7.750647 7.334624 18 C 5.220205 7.349233 1.381460 6.858762 6.519118 19 C 8.196957 10.324600 6.490040 1.156965 9.031759 20 C 5.593653 7.829738 2.467054 5.385129 6.804516 21 C 6.492920 8.744593 3.729581 4.826003 7.658808 22 C 7.211399 9.455634 4.874439 3.504826 8.265074 23 C 7.140118 9.337797 5.087540 2.591577 8.097685 24 C 6.328340 8.482324 4.253384 3.507619 7.288473 25 C 5.503125 7.689317 2.874839 4.829183 6.601016 26 C 4.050958 4.386444 4.434767 11.359016 4.682207 27 C 4.430537 4.484113 5.200331 11.544803 4.808424 28 C 5.519383 5.071421 6.546349 12.862758 5.666739 29 C 6.209844 5.545590 7.213221 13.940833 6.346499 30 C 5.946033 5.462905 6.687082 13.797192 6.251107 31 C 4.933685 4.903674 5.360350 12.570271 5.468131 32 H 2.097514 2.150111 6.314983 9.560453 1.080776 33 H 3.230457 2.143937 6.154068 12.242236 3.145044 34 H 3.194346 4.962556 1.954994 8.166166 4.319741 35 H 5.088848 6.145448 3.317594 10.940945 6.150015 36 H 6.893208 8.935786 3.344482 7.700199 8.190614 37 H 6.857862 9.068011 4.065327 5.629714 8.050666 38 H 8.037364 10.262399 5.831536 3.484042 9.058632 39 H 6.591835 8.627238 4.893821 3.489340 7.429145 40 H 5.102080 7.179676 2.528534 5.643155 6.177341 41 H 4.216889 4.530018 4.953492 10.749815 4.598675 42 H 7.157516 6.272632 8.286137 14.944511 7.173677 43 H 6.738426 6.140240 7.440221 14.700183 7.020531 44 H 3.260409 3.963810 4.084842 10.963411 4.120343 45 H 2.509945 4.179082 2.754970 9.207415 3.738194 46 H 5.625047 6.938743 3.005945 9.654491 6.645531 47 H 6.629963 7.919560 3.470369 10.540767 7.734830 48 H 6.094981 6.952544 4.187812 11.337940 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381718 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892448 3.919368 2.561283 1.535069 0.000000 16 C 5.456881 2.975880 2.527189 1.506703 2.481804 17 C 7.230696 4.806031 4.827239 3.916559 4.667304 18 C 6.670958 4.391145 4.280520 3.673819 4.351484 19 C 10.335321 8.959400 8.936854 8.923735 9.274893 20 C 7.370384 5.364970 5.292841 4.938518 5.488151 21 C 8.349556 6.398543 6.529771 6.144865 6.774796 22 C 9.219732 7.474823 7.595535 7.342150 7.890761 23 C 9.218219 7.666776 7.632421 7.541541 7.939995 24 C 8.339241 6.828860 6.607388 6.601065 6.881256 25 C 7.372522 5.635398 5.354632 5.241000 5.571255 26 C 3.312728 2.514788 1.525449 2.537097 3.000091 27 C 3.714715 3.580271 2.535294 3.621696 3.665543 28 C 4.381184 4.715811 3.805695 4.765108 4.657537 29 C 4.703036 5.072918 4.347160 5.118546 5.098347 30 C 4.386493 4.384754 3.844005 4.416999 4.641238 31 C 3.696657 3.103812 2.557418 3.121889 3.619731 32 H 3.128812 4.457660 5.221271 6.625647 7.626158 33 H 1.080463 2.866003 3.582460 4.881407 5.917488 34 H 4.338324 2.647763 1.931232 2.503917 3.102245 35 H 4.929652 2.743643 2.164488 1.092105 2.154425 36 H 8.154755 5.767003 5.886578 4.952447 5.664170 37 H 8.592944 6.547784 6.816098 6.306861 7.048660 38 H 10.053810 8.333400 8.555023 8.272103 8.869211 39 H 8.586227 7.286628 6.950380 7.077770 7.223744 40 H 6.827521 5.151481 4.641231 4.617596 4.798676 41 H 3.987625 3.823204 2.730369 3.865652 3.818625 42 H 5.533650 6.119653 5.429922 6.168926 6.062161 43 H 5.039582 5.061268 4.689257 5.087833 5.352302 44 H 2.734939 1.090096 2.183880 2.822813 4.233000 45 H 3.301406 1.089498 2.177312 2.731743 4.177412 46 H 6.054633 4.216481 2.778102 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172934 1.092074 48 H 5.884425 4.246134 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028606 2.501399 3.717470 1.398620 22 C 5.973416 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418297 25 C 4.158730 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308126 6.777408 27 C 4.880026 7.248861 6.573116 10.557983 7.394234 28 C 6.129724 8.535388 7.921591 11.895691 8.771847 29 C 6.575768 8.987860 8.559759 12.934500 9.560388 30 C 5.868091 8.212983 7.964359 12.740864 9.099208 31 C 4.528528 6.855004 6.612111 11.494059 7.768917 32 H 6.749528 7.925236 7.022322 8.811596 7.094412 33 H 5.745180 7.656578 7.228633 11.258645 8.076323 34 H 2.469004 4.220076 3.205838 7.110671 3.805750 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743576 2.723888 4.582663 2.157449 38 H 6.860643 5.068823 4.645556 2.670836 3.401869 39 H 6.182471 5.870412 4.631771 2.672967 3.401105 40 H 3.779342 4.020168 2.684689 4.592766 2.146740 41 H 4.903652 7.155052 6.305172 9.805941 6.940198 42 H 7.639350 10.053368 9.635627 13.953592 10.630645 43 H 6.506939 8.764965 8.657319 13.625820 9.867033 44 H 3.398075 5.168825 5.020397 9.876410 6.134016 45 H 2.560503 3.945790 3.543696 8.122148 4.482050 46 H 2.769921 4.798393 4.201924 8.595210 5.103477 47 H 2.685972 4.466553 4.389346 9.435885 5.581488 48 H 3.436685 5.699905 5.408050 10.257118 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082732 9.042481 7.942117 6.732803 27 C 8.717599 9.627885 9.390099 8.176938 7.091257 28 C 10.097773 11.009905 10.750463 9.516760 8.453450 29 C 10.848434 11.859602 11.726855 10.548763 9.404946 30 C 10.320834 11.430484 11.459387 10.376038 9.145161 31 C 8.966045 10.097991 10.185429 9.152698 7.891692 32 H 7.855137 8.292047 8.021353 7.269246 6.775073 33 H 9.084521 10.038657 10.091993 9.193996 8.147656 34 H 5.126729 6.014296 5.856827 4.743234 3.560501 35 H 6.797683 8.066562 8.396304 7.543766 6.170799 36 H 2.929188 4.245966 5.260077 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078480 8.709038 7.443240 6.458459 42 H 11.925489 12.926097 12.765304 11.566962 10.444326 43 H 11.040965 12.202758 12.315645 11.279286 10.015947 44 H 7.088969 8.242602 8.555243 7.784576 6.554353 45 H 5.413292 6.510784 6.810507 6.097361 4.912108 46 H 6.457255 7.444840 7.323633 6.168253 4.937942 47 H 6.777347 7.933148 8.086311 7.122065 5.809960 48 H 7.837640 8.941638 8.944144 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656172 5.649907 6.484493 7.252544 7.258370 33 H 3.142385 3.628058 4.034476 4.052558 3.612985 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759145 4.034351 4.986162 5.041301 4.089314 36 H 7.308605 8.324100 9.605187 10.027077 9.208001 37 H 8.336857 9.153572 10.518957 11.155270 10.503657 38 H 10.057954 10.648558 12.032161 12.851697 12.376183 39 H 8.168845 8.220413 9.508626 10.633626 10.601872 40 H 5.918527 6.160967 7.501500 8.502974 8.335532 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728191 3.972038 4.902318 4.955983 4.024013 45 H 3.460243 4.489881 5.708543 6.125553 5.417827 46 H 3.319324 3.650751 4.733162 5.439830 5.223297 47 H 4.010573 4.727225 5.639676 5.964327 5.413311 48 H 2.673696 3.195873 3.932201 4.244263 3.860173 31 32 33 34 35 31 C 0.000000 32 H 6.509112 0.000000 33 H 3.124188 4.158894 0.000000 34 H 4.436717 4.949110 4.921864 0.000000 35 H 2.822893 7.125380 4.809204 3.502663 0.000000 36 H 7.853030 8.730466 8.587331 5.259497 5.208007 37 H 9.127646 8.313541 9.264200 5.654057 6.806383 38 H 11.028606 9.041825 10.877332 7.036112 8.933878 39 H 9.453475 7.321709 9.464013 5.025915 8.083234 40 H 7.140013 6.421439 7.561688 2.777085 5.630787 41 H 3.363077 5.298606 4.172452 3.177008 4.518755 42 H 3.383904 8.037481 4.816932 6.932151 6.048101 43 H 2.131886 8.047905 4.133112 6.555889 4.557095 44 H 2.787645 5.156051 2.701684 3.637425 2.575944 45 H 4.093566 4.586325 3.795196 2.552133 3.022833 46 H 4.244904 7.387751 6.231186 2.675528 3.059591 47 H 4.434738 8.578287 6.847056 3.910615 2.518633 48 H 3.076730 7.890731 5.746361 3.774066 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710021 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290160 4.949890 2.472453 0.000000 41 H 8.230986 8.829820 10.121379 7.384021 5.482496 42 H 11.088499 12.237661 13.923284 11.611178 9.522248 43 H 9.710571 11.139580 13.116406 11.558324 9.249055 44 H 6.064607 7.097593 9.047587 8.299463 6.114799 45 H 4.854286 5.511644 7.327055 6.669267 4.602874 46 H 5.806700 6.889495 8.470141 6.394098 4.056549 47 H 5.354181 6.961427 8.863241 7.540295 5.150452 48 H 6.693275 8.112034 9.929971 8.103314 5.716665 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461774 5.954636 4.498821 0.000000 45 H 4.572744 7.183110 6.061508 1.771511 0.000000 46 H 3.491728 6.394757 6.057123 4.763917 4.402882 47 H 4.895608 6.878809 5.992306 4.923313 4.823434 48 H 3.557423 5.140400 4.555955 4.423719 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988900167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000148 -0.000000371 -0.000000528 2 9 0.000000128 0.000000037 -0.000000068 3 9 0.000000640 0.000000854 0.000000352 4 8 0.000000050 0.000000334 0.000000110 5 7 -0.000000076 0.000000072 0.000000574 6 7 -0.000000511 0.000000045 0.000000041 7 7 -0.000000172 0.000000656 0.000000764 8 7 -0.000000120 -0.000000345 -0.000000114 9 7 -0.000000438 -0.000000389 -0.000000008 10 6 -0.000000421 0.000000147 0.000000887 11 6 -0.000000513 0.000000064 0.000000746 12 6 -0.000000085 0.000000169 0.000000170 13 6 0.000000225 0.000000104 -0.000000070 14 6 0.000000149 -0.000000099 -0.000000261 15 6 0.000000475 0.000000039 -0.000000399 16 6 0.000000054 -0.000000293 -0.000000233 17 6 -0.000000119 -0.000000616 -0.000000470 18 6 0.000000024 -0.000000339 -0.000000517 19 6 -0.000000270 -0.000000360 -0.000000069 20 6 -0.000000185 -0.000000391 -0.000000293 21 6 -0.000000382 -0.000000538 -0.000000410 22 6 -0.000000417 -0.000000591 -0.000000193 23 6 -0.000000342 -0.000000376 -0.000000179 24 6 -0.000000146 -0.000000182 -0.000000152 25 6 -0.000000155 -0.000000186 -0.000000150 26 6 0.000000244 0.000000286 0.000000031 27 6 0.000000270 0.000000515 0.000000253 28 6 0.000000570 0.000000597 0.000000292 29 6 0.000000495 0.000000640 0.000000213 30 6 0.000000318 0.000000437 0.000000145 31 6 0.000000311 0.000000157 0.000000125 32 1 -0.000000392 0.000000323 0.000000834 33 1 -0.000000209 0.000000329 0.000000554 34 1 0.000000052 0.000000023 0.000000014 35 1 0.000000144 -0.000000151 -0.000000297 36 1 -0.000000325 -0.000000718 -0.000000525 37 1 -0.000000504 -0.000000710 -0.000000371 38 1 -0.000000563 -0.000000717 -0.000000258 39 1 -0.000000043 -0.000000044 -0.000000003 40 1 0.000000046 -0.000000050 -0.000000074 41 1 0.000000365 0.000000520 0.000000208 42 1 0.000000608 0.000000753 0.000000245 43 1 0.000000347 0.000000381 0.000000066 44 1 -0.000000200 -0.000000133 0.000000215 45 1 -0.000000199 -0.000000103 0.000000052 46 1 0.000000434 0.000000133 -0.000000338 47 1 0.000000455 -0.000000079 -0.000000578 48 1 0.000000527 0.000000168 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000089 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 5.00D-11 DEPred=-6.04D-12 R=-8.28D+00 Trust test=-8.28D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.56172841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000032 0.000004 NO Predicted change in Energy=-4.295161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973637 7.928299 6.666317 2 9 0 -2.012114 10.806877 2.820646 3 9 0 2.347919 9.408352 -0.072985 4 8 0 1.087463 8.426211 4.446913 5 7 0 1.127611 11.186075 5.097245 6 7 0 2.117669 10.906747 5.974699 7 7 0 2.737411 12.579398 4.591072 8 7 0 -0.487015 7.382602 6.488841 9 7 0 3.761055 4.252778 12.000371 10 6 0 3.055624 11.765444 5.631059 11 6 0 1.519780 12.182381 4.282823 12 6 0 -0.105022 10.428583 5.106138 13 6 0 -0.056466 9.192646 4.168624 14 6 0 -1.346573 8.331806 4.367056 15 6 0 -1.353526 7.107222 3.441431 16 6 0 -1.470721 7.876725 5.798015 17 6 0 -2.190355 7.236023 8.031306 18 6 0 -0.870746 7.018995 7.765152 19 6 0 2.981794 4.724006 11.286744 20 6 0 0.123776 6.437847 8.684457 21 6 0 -0.112263 6.381118 10.061847 22 6 0 0.818488 5.818552 10.917111 23 6 0 2.013400 5.306767 10.403162 24 6 0 2.264227 5.366832 9.030222 25 6 0 1.324733 5.928576 8.182380 26 6 0 0.058021 9.654068 2.719149 27 6 0 1.168250 9.311368 1.951939 28 6 0 1.265855 9.754703 0.644581 29 6 0 0.293962 10.539157 0.050141 30 6 0 -0.818770 10.888951 0.804428 31 6 0 -0.913273 10.444070 2.109448 32 1 0 4.001419 11.812076 6.151995 33 1 0 0.892549 12.581593 3.498852 34 1 0 0.947414 8.008138 5.317023 35 1 0 -2.208147 8.960403 4.132004 36 1 0 -2.740278 7.012003 8.932408 37 1 0 -1.024525 6.795749 10.475517 38 1 0 0.629821 5.780399 11.983608 39 1 0 3.192056 4.971362 8.633565 40 1 0 1.514449 5.970913 7.117136 41 1 0 1.950687 8.702571 2.383666 42 1 0 0.410663 10.865283 -0.976095 43 1 0 -1.614025 11.500598 0.395496 44 1 0 -0.926984 11.085895 4.822187 45 1 0 -0.255331 10.104971 6.135549 46 1 0 -0.463337 6.500787 3.615257 47 1 0 -2.237213 6.493049 3.627209 48 1 0 -1.365135 7.414038 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898972 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467662 3.896738 5.601850 2.835735 0.000000 6 N 5.938930 5.197416 6.234797 3.090068 1.352096 7 N 7.652152 5.369751 5.653377 4.471250 2.188382 8 N 2.551974 5.244734 7.429540 2.781649 4.360041 9 N 9.344392 12.670953 13.203894 9.034399 10.132067 10 C 7.221318 5.873605 6.212314 4.052942 2.082753 11 C 6.630917 4.062542 5.230116 3.784527 1.345253 12 C 4.112728 3.000596 5.820748 2.422002 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993376 5.875559 2.437175 3.847286 15 C 3.701191 3.808748 5.598840 2.951127 5.053197 16 C 1.736481 4.212318 7.169137 2.944777 4.265466 17 C 1.719293 6.319315 9.539102 5.000851 5.934688 18 C 2.540949 6.332370 8.803705 4.101896 5.336264 19 C 8.190420 11.559206 12.303996 8.004879 9.138173 20 C 3.986013 7.618053 9.511230 4.779023 6.035018 21 C 4.702218 8.696653 10.859626 6.095017 7.019414 22 C 6.074578 9.922119 11.662248 6.981096 7.923175 23 C 6.760693 10.195612 11.255423 6.787134 7.968917 24 C 6.291611 9.297312 9.960385 5.634829 7.115040 25 C 4.977281 7.980010 9.017029 4.499799 6.099034 26 C 5.267767 2.371651 3.619395 2.356385 3.024302 27 C 6.425999 3.620209 2.345494 2.648570 3.661847 28 C 7.587512 4.072764 1.343772 4.031680 4.679118 29 C 7.827361 3.614604 2.347897 4.942246 5.156233 30 C 6.911633 2.344343 3.604156 4.792339 4.722813 31 C 5.598148 1.358265 4.058460 3.679462 3.693604 32 H 7.999978 6.947725 6.874760 4.781478 3.124603 33 H 6.828863 3.470828 4.994555 4.266616 2.134850 34 H 4.147483 4.777410 5.742316 0.975443 3.190620 35 H 2.841471 2.273226 6.216134 3.353442 4.124632 36 H 2.455448 7.230832 10.617408 6.063930 6.862355 37 H 4.426252 8.698363 11.378487 6.592645 7.268594 38 H 6.772884 10.779850 12.707295 8.000720 8.768758 39 H 7.115428 9.743031 9.808336 5.821799 7.442456 40 H 4.917063 7.367701 8.013021 3.652519 5.606025 41 H 6.571877 4.508087 2.586707 2.253557 3.769451 42 H 8.859223 4.504276 2.586739 5.984660 6.123919 43 H 7.343914 2.553640 4.504882 5.758809 5.451783 44 H 4.190467 2.293801 6.123875 3.357491 2.075345 45 H 3.522613 3.816745 6.768167 2.733647 2.039458 46 H 4.200996 4.644623 5.473593 2.608427 5.165204 47 H 3.440704 4.394352 6.573725 3.932239 5.958820 48 H 4.593719 3.480193 4.883782 3.354569 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412292 6.403525 0.000000 9 N 9.126047 11.192773 7.630128 0.000000 10 C 1.317273 1.358438 5.700472 9.874509 0.000000 11 C 2.201627 1.317294 5.650807 11.289928 2.085759 12 C 2.433803 3.601489 3.366866 10.030831 3.471660 13 C 3.305588 4.410703 2.974061 10.015589 4.294544 14 C 4.606063 5.896707 2.478266 10.049569 5.724239 15 C 5.736117 6.928358 3.180155 10.371222 6.777470 16 C 4.699871 6.424968 1.299644 8.886714 5.969741 17 C 6.021870 8.041750 2.302619 7.750646 7.334653 18 C 5.220246 7.349263 1.381459 6.858762 6.519166 19 C 8.197000 10.324675 6.490041 1.156965 9.031836 20 C 5.593699 7.829786 2.467054 5.385129 6.804577 21 C 6.492973 8.744639 3.729582 4.826003 7.658875 22 C 7.211452 9.455690 4.874440 3.504825 8.265147 23 C 7.140163 9.337866 5.087541 2.591577 8.097759 24 C 6.328377 8.482398 4.253384 3.507620 7.288543 25 C 5.503162 7.689382 2.874839 4.829184 6.601080 26 C 4.050921 4.386431 4.434771 11.359026 4.682173 27 C 4.430489 4.484118 5.200338 11.544824 4.808388 28 C 5.519325 5.071407 6.546357 12.862782 5.666684 29 C 6.209785 5.545546 7.213226 13.940850 6.346433 30 C 5.945982 5.462848 6.687085 13.797200 6.251042 31 C 4.933645 4.903629 5.360351 12.570274 5.468082 32 H 2.097515 2.150111 6.315041 9.560558 1.080776 33 H 3.230456 2.143937 6.154083 12.242275 3.145043 34 H 3.194366 4.962612 1.955004 8.166177 4.319782 35 H 5.088857 6.145439 3.317595 10.940946 6.150017 36 H 6.893238 8.935780 3.344482 7.700198 8.190640 37 H 6.857919 9.068046 4.065329 5.629713 8.050730 38 H 8.037420 10.262452 5.831538 3.484040 9.058707 39 H 6.591864 8.627321 4.893821 3.489342 7.429213 40 H 5.102107 7.179743 2.528532 5.643156 6.177397 41 H 4.216847 4.530052 4.953501 10.749842 4.598656 42 H 7.157453 6.272583 8.286143 14.944532 7.173604 43 H 6.738376 6.140168 7.440222 14.700188 7.020462 44 H 3.260413 3.963806 4.084812 10.963372 4.120343 45 H 2.509949 4.179079 2.754957 9.207370 3.738195 46 H 5.625038 6.938769 3.005935 9.654490 6.645537 47 H 6.629966 7.919569 3.470366 10.540772 7.734836 48 H 6.094959 6.952541 4.187806 11.337939 6.996766 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892459 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975870 2.527188 1.506703 2.481805 17 C 7.230677 4.806003 4.827232 3.916559 4.667314 18 C 6.670967 4.391126 4.280517 3.673818 4.351485 19 C 10.335364 8.959382 8.936856 8.923736 9.274893 20 C 7.370406 5.364951 5.292840 4.938518 5.488151 21 C 8.349572 6.398522 6.529769 6.144864 6.774797 22 C 9.219757 7.474803 7.595534 7.342150 7.890761 23 C 9.218258 7.666758 7.632422 7.541542 7.939995 24 C 8.339287 6.828844 6.607390 6.601066 6.881255 25 C 7.372562 5.635382 5.354634 5.241001 5.571255 26 C 3.312730 2.514790 1.525449 2.537097 3.000097 27 C 3.714742 3.580273 2.535293 3.621694 3.665542 28 C 4.381199 4.715814 3.805695 4.765106 4.657540 29 C 4.703022 5.072920 4.347160 5.118546 5.098357 30 C 4.386458 4.384756 3.844005 4.417000 4.641253 31 C 3.696625 3.103814 2.557418 3.121891 3.619745 32 H 3.128811 4.457660 5.221264 6.625655 7.626155 33 H 1.080463 2.866002 3.582483 4.881407 5.917507 34 H 4.338373 2.647763 1.931231 2.503912 3.102228 35 H 4.929638 2.743652 2.164489 1.092104 2.154425 36 H 8.154726 5.766970 5.886569 4.952447 5.664184 37 H 8.592948 6.547763 6.816095 6.306860 7.048661 38 H 10.053830 8.333379 8.555022 8.272102 8.869211 39 H 8.586283 7.286613 6.950384 7.077771 7.223743 40 H 6.827569 5.151468 4.641235 4.617597 4.798675 41 H 3.987676 3.823207 2.730368 3.865648 3.818616 42 H 5.533634 6.119656 5.429922 6.168926 6.062172 43 H 5.039531 5.061270 4.689257 5.087835 5.352321 44 H 2.734932 1.090096 2.183882 2.822801 4.232997 45 H 3.301401 1.089498 2.177310 2.731756 4.177416 46 H 6.054661 4.216479 2.778105 2.167474 1.091062 47 H 6.849331 4.714011 3.512352 2.172934 1.092074 48 H 5.884430 4.246136 2.832745 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028602 2.501398 3.717470 1.398620 22 C 5.973416 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158731 3.753411 2.486609 3.719396 1.397762 26 C 3.869808 6.254690 5.767873 10.308134 6.777411 27 C 4.880027 7.248861 6.573121 10.558002 7.394244 28 C 6.129724 8.535387 7.921596 11.895712 8.771857 29 C 6.575767 8.987854 8.559760 12.934515 9.560394 30 C 5.868088 8.212971 7.964355 12.740870 9.099208 31 C 4.528524 6.854991 6.612105 11.494061 7.768915 32 H 6.749563 7.925285 7.022386 8.811698 7.094493 33 H 5.745169 7.656536 7.228625 11.258680 8.076331 34 H 2.469008 4.220082 3.205846 7.110681 3.805760 35 H 2.119846 4.263608 4.330990 9.801676 5.703156 36 H 3.490550 1.079160 2.204015 6.596963 2.931542 37 H 4.821475 2.743569 2.723888 4.582663 2.157449 38 H 6.860642 5.068819 4.645556 2.670835 3.401869 39 H 6.182473 5.870414 4.631772 2.672967 3.401105 40 H 3.779343 4.020172 2.684689 4.592767 2.146740 41 H 4.903655 7.155057 6.305181 9.805965 6.940213 42 H 7.639349 10.053362 9.635629 13.953609 10.630652 43 H 6.506935 8.764950 8.657313 13.625822 9.867030 44 H 3.398038 5.168758 5.020347 9.876369 6.133969 45 H 2.560504 3.945767 3.543670 8.122104 4.482015 46 H 2.769921 4.798401 4.201923 8.595207 5.103475 47 H 2.685977 4.466573 4.389353 9.435890 5.581494 48 H 3.436686 5.699914 5.408051 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082735 9.042487 7.942126 6.732811 27 C 8.717608 9.627897 9.390115 8.176957 7.091274 28 C 10.097781 11.009918 10.750481 9.516781 8.453468 29 C 10.848437 11.859608 11.726867 10.548780 9.404960 30 C 10.320830 11.430483 11.459392 10.376048 9.145169 31 C 8.966039 10.097987 10.185430 9.152703 7.891696 32 H 7.855230 8.292148 8.021451 7.269333 6.775152 33 H 9.084517 10.038664 10.092021 9.194038 8.147690 34 H 5.126741 6.014308 5.856837 4.743242 3.560509 35 H 6.797682 8.066563 8.396305 7.543767 6.170800 36 H 2.929182 4.245961 5.260076 5.268892 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078499 8.709060 7.443264 6.458480 42 H 11.925492 12.926104 12.765318 11.566981 10.444342 43 H 11.040956 12.202752 12.315646 11.279292 10.015952 44 H 7.088916 8.242553 8.555201 7.784540 6.554317 45 H 5.413259 6.510746 6.810464 6.097317 4.912067 46 H 6.457252 7.444837 7.323630 6.168250 4.937939 47 H 6.777353 7.933154 8.086316 7.122070 5.809964 48 H 7.837639 8.941637 8.944142 7.835775 6.553196 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656130 5.649854 6.484420 7.252461 7.258295 33 H 3.142415 3.628129 4.034542 4.052587 3.612972 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759139 4.034342 4.986152 5.041292 4.089307 36 H 7.308596 8.324099 9.605185 10.027069 9.207985 37 H 8.336854 9.153577 10.518961 11.155267 10.503647 38 H 10.057955 10.648569 12.032172 12.851701 12.376178 39 H 8.168857 8.220436 9.508652 10.633648 10.601886 40 H 5.918538 6.160986 7.501522 8.502992 8.335544 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728210 3.972062 4.902347 4.956012 4.024039 45 H 3.460244 4.489875 5.708539 6.125556 5.417836 46 H 3.319338 3.650762 4.733179 5.439852 5.223321 47 H 4.010576 4.727222 5.639675 5.964332 5.413320 48 H 2.673698 3.195863 3.932197 4.244272 3.860193 31 32 33 34 35 31 C 0.000000 32 H 6.509057 0.000000 33 H 3.124171 4.158894 0.000000 34 H 4.436717 4.949148 4.921915 0.000000 35 H 2.822888 7.125385 4.809180 3.502663 0.000000 36 H 7.853013 8.730514 8.587275 5.259503 5.208004 37 H 9.127636 8.313633 9.264179 5.654069 6.806383 38 H 11.028599 9.041931 10.877332 7.036124 8.933878 39 H 9.453484 7.321791 9.464070 5.025921 8.083235 40 H 7.140021 6.421503 7.561734 2.777089 5.630789 41 H 3.363076 5.298568 4.172543 3.177008 4.518746 42 H 3.383904 8.037388 4.816958 6.932151 6.048091 43 H 2.131886 8.047826 4.133072 6.555889 4.557090 44 H 2.787666 5.156053 2.701671 3.637420 2.575936 45 H 4.093576 4.586327 3.795188 2.552115 3.022867 46 H 4.244924 7.387752 6.231226 2.675506 3.059591 47 H 4.434747 8.578294 6.847062 3.910603 2.518630 48 H 3.076749 7.890706 5.746381 3.774044 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317705 0.000000 38 H 4.710014 2.458076 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829831 10.121397 7.384048 5.482518 42 H 11.088491 12.237659 13.923289 11.611202 9.522268 43 H 9.710552 11.139567 13.116397 11.558336 9.249066 44 H 6.064532 7.097535 9.047534 8.299434 6.114771 45 H 4.854260 5.511618 7.327019 6.669221 4.602833 46 H 5.806712 6.889493 8.470139 6.394096 4.056546 47 H 5.354206 6.961434 8.863247 7.540298 5.150455 48 H 6.693288 8.112034 9.929970 8.103311 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461795 5.954666 4.498844 0.000000 45 H 4.572732 7.183113 6.061521 1.771510 0.000000 46 H 3.491731 6.394780 6.057149 4.763913 4.402873 47 H 4.895600 6.878815 5.992319 4.923303 4.823444 48 H 3.557401 5.140409 4.555980 4.423727 4.740260 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307480 0.0724185 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988790748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000013 0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3572 3422. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000027 -0.000000782 -0.000000510 2 9 0.000000038 0.000000055 0.000000045 3 9 0.000000646 0.000000841 0.000000380 4 8 0.000000259 -0.000000165 0.000000142 5 7 -0.000000613 -0.000000234 0.000000370 6 7 -0.000000261 0.000000539 0.000000765 7 7 0.000000061 -0.000000279 0.000000865 8 7 0.000000195 0.000000055 -0.000000475 9 7 -0.000000339 -0.000000310 -0.000000098 10 6 -0.000000242 0.000000725 0.000000644 11 6 -0.000000206 0.000000508 0.000000586 12 6 -0.000000100 -0.000000165 0.000000136 13 6 -0.000000074 0.000000230 0.000000153 14 6 0.000000160 -0.000000009 -0.000000258 15 6 0.000000336 0.000000052 -0.000000364 16 6 0.000000008 -0.000000053 -0.000000443 17 6 -0.000000408 -0.000000435 -0.000000466 18 6 -0.000000452 -0.000000504 -0.000000046 19 6 -0.000000629 -0.000000391 -0.000000158 20 6 -0.000000181 -0.000000424 -0.000000296 21 6 -0.000000353 -0.000000652 -0.000000003 22 6 -0.000000250 -0.000000620 -0.000000345 23 6 -0.000000280 -0.000000339 -0.000000124 24 6 -0.000000132 -0.000000221 0.000000137 25 6 0.000000112 -0.000000264 -0.000000169 26 6 0.000000181 0.000000266 0.000000184 27 6 0.000000483 0.000000484 0.000000162 28 6 0.000000374 0.000000743 0.000000234 29 6 0.000000532 0.000000552 0.000000228 30 6 0.000000418 0.000000357 0.000000038 31 6 0.000000240 0.000000277 0.000000018 32 1 -0.000000567 0.000000337 0.000000887 33 1 -0.000000243 0.000000297 0.000000321 34 1 0.000000155 0.000000264 0.000000008 35 1 0.000000098 -0.000000077 -0.000000282 36 1 -0.000000244 -0.000000781 -0.000000657 37 1 -0.000000476 -0.000000710 -0.000000389 38 1 -0.000000577 -0.000000697 -0.000000345 39 1 -0.000000050 -0.000000042 -0.000000058 40 1 0.000000067 -0.000000072 -0.000000251 41 1 0.000000422 0.000000559 0.000000264 42 1 0.000000578 0.000000728 0.000000321 43 1 0.000000327 0.000000352 0.000000089 44 1 -0.000000148 0.000000042 -0.000000090 45 1 -0.000000415 -0.000000238 0.000000120 46 1 0.000000512 0.000000106 -0.000000340 47 1 0.000000474 -0.000000063 -0.000000561 48 1 0.000000536 0.000000156 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000165 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= 2.18D-11 DEPred=-4.30D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.52389127D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33361 0.66639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A55 2.10079 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A58 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 0.00000 -0.00000 0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 0.00000 2.08249 A65 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 -0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.922097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928283 6.666315 2 9 0 -2.012123 10.806872 2.820634 3 9 0 2.347920 9.408346 -0.072982 4 8 0 1.087457 8.426221 4.446918 5 7 0 1.127610 11.186074 5.097255 6 7 0 2.117641 10.906751 5.974741 7 7 0 2.737443 12.579364 4.591095 8 7 0 -0.487014 7.382616 6.488843 9 7 0 3.761071 4.252786 12.000357 10 6 0 3.055617 11.765428 5.631108 11 6 0 1.519815 12.182359 4.282823 12 6 0 -0.105033 10.428597 5.106129 13 6 0 -0.056472 9.192654 4.168623 14 6 0 -1.346580 8.331815 4.367058 15 6 0 -1.353535 7.107231 3.441433 16 6 0 -1.470723 7.876731 5.798017 17 6 0 -2.190358 7.236010 8.031302 18 6 0 -0.870746 7.018997 7.765151 19 6 0 2.981806 4.724013 11.286733 20 6 0 0.123779 6.437851 8.684454 21 6 0 -0.112256 6.381121 10.061845 22 6 0 0.818498 5.818556 10.917106 23 6 0 2.013410 5.306773 10.403153 24 6 0 2.264233 5.366839 9.030213 25 6 0 1.324737 5.928583 8.182374 26 6 0 0.058017 9.654069 2.719146 27 6 0 1.168248 9.311369 1.951940 28 6 0 1.265853 9.754697 0.644580 29 6 0 0.293958 10.539145 0.050133 30 6 0 -0.818775 10.888940 0.804417 31 6 0 -0.913280 10.444065 2.109439 32 1 0 4.001399 11.812058 6.152068 33 1 0 0.892609 12.581563 3.498827 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208154 8.960412 4.132009 36 1 0 -2.740281 7.011977 8.932402 37 1 0 -1.024518 6.795751 10.475517 38 1 0 0.629833 5.780402 11.983603 39 1 0 3.192063 4.971371 8.633554 40 1 0 1.514450 5.970921 7.117130 41 1 0 1.950687 8.702577 2.383671 42 1 0 0.410660 10.865266 -0.976104 43 1 0 -1.614032 11.500582 0.395480 44 1 0 -0.926981 11.085917 4.822157 45 1 0 -0.255366 10.104994 6.135539 46 1 0 -0.463344 6.500797 3.615253 47 1 0 -2.237221 6.493056 3.627215 48 1 0 -1.365151 7.414047 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467671 3.896757 5.601859 2.835725 0.000000 6 N 5.938916 5.197434 6.234838 3.090073 1.352097 7 N 7.652163 5.369789 5.653379 4.471223 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360026 9 N 9.344392 12.670956 13.203875 9.034391 10.132049 10 C 7.221310 5.873634 6.212352 4.052933 2.082753 11 C 6.630939 4.062578 5.230100 3.784499 1.345253 12 C 4.112746 3.000595 5.820745 2.422003 1.446810 13 C 4.043140 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701181 3.808736 5.598841 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319327 9.539101 5.000849 5.934691 18 C 2.540948 6.332376 8.803700 4.101892 5.336257 19 C 8.190420 11.559209 12.303980 8.004872 9.138157 20 C 3.986013 7.618058 9.511222 4.779017 6.035006 21 C 4.702220 8.696660 10.859617 6.095011 7.019402 22 C 6.074579 9.922125 11.662237 6.981089 7.923161 23 C 6.760693 10.195616 11.255409 6.787127 7.968901 24 C 6.291610 9.297314 9.960369 5.634822 7.115024 25 C 4.977279 7.980012 9.017016 4.499793 6.099019 26 C 5.267773 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648570 3.661854 28 C 7.587516 4.072764 1.343772 4.031680 4.679130 29 C 7.827367 3.614604 2.347897 4.942246 5.156251 30 C 6.911642 2.344343 3.604156 4.792339 4.722834 31 C 5.598158 1.358265 4.058460 3.679462 3.693623 32 H 7.999960 6.947755 6.874815 4.781473 3.124604 33 H 6.828902 3.470871 4.994503 4.266580 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190600 35 H 2.841473 2.273224 6.216141 3.353443 4.124632 36 H 2.455448 7.230847 10.617406 6.063929 6.862362 37 H 4.426256 8.698373 11.378481 6.592639 7.268583 38 H 6.772887 10.779858 12.707284 8.000713 8.768744 39 H 7.115426 9.743031 9.808318 5.821793 7.442440 40 H 4.917060 7.367700 8.013007 3.652513 5.606011 41 H 6.571879 4.508087 2.586707 2.253558 3.769449 42 H 8.859229 4.504276 2.586739 5.984660 6.123938 43 H 7.343924 2.553641 4.504882 5.758809 5.451807 44 H 4.190512 2.293794 6.123855 3.357491 2.075345 45 H 3.522617 3.816730 6.768172 2.733660 2.039458 46 H 4.200987 4.644611 5.473585 2.608430 5.165199 47 H 3.440686 4.394342 6.573727 3.932241 5.958819 48 H 4.593710 3.480176 4.883788 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412263 6.403496 0.000000 9 N 9.126015 11.192715 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874451 0.000000 11 C 2.201627 1.317294 5.650790 11.289893 2.085760 12 C 2.433803 3.601489 3.366870 10.030842 3.471661 13 C 3.305595 4.410697 2.974059 10.015587 4.294546 14 C 4.606058 5.896703 2.478266 10.049568 5.724234 15 C 5.736120 6.928353 3.180159 10.371222 6.777470 16 C 4.699852 6.424958 1.299644 8.886713 5.969722 17 C 6.021847 8.041746 2.302619 7.750647 7.334632 18 C 5.220217 7.349241 1.381460 6.858762 6.519132 19 C 8.196968 10.324622 6.490040 1.156965 9.031781 20 C 5.593666 7.829751 2.467054 5.385129 6.804533 21 C 6.492934 8.744605 3.729581 4.826003 7.658826 22 C 7.211413 9.455649 4.874439 3.504826 8.265094 23 C 7.140130 9.337817 5.087540 2.591576 8.097706 24 C 6.328351 8.482347 4.253384 3.507619 7.288494 25 C 5.503136 7.689338 2.874839 4.829183 6.601035 26 C 4.050946 4.386442 4.434769 11.359020 4.682197 27 C 4.430521 4.484117 5.200334 11.544811 4.808414 28 C 5.519364 5.071420 6.546352 12.862768 5.666723 29 C 6.209825 5.545579 7.213223 13.940840 6.346480 30 C 5.946016 5.462889 6.687083 13.797195 6.251087 31 C 4.933672 4.903662 5.360350 12.570272 5.468116 32 H 2.097515 2.150111 6.315000 9.560483 1.080776 33 H 3.230456 2.143937 6.154073 12.242247 3.145044 34 H 3.194350 4.962573 1.954998 8.166170 4.319753 35 H 5.088851 6.145446 3.317594 10.940945 6.150016 36 H 6.893216 8.935782 3.344482 7.700199 8.190621 37 H 6.857877 9.068018 4.065327 5.629713 8.050683 38 H 8.037379 10.262411 5.831537 3.484041 9.058651 39 H 6.591843 8.627265 4.893821 3.489341 7.429166 40 H 5.102089 7.179699 2.528534 5.643155 6.177359 41 H 4.216875 4.530031 4.953496 10.749827 4.598671 42 H 7.157496 6.272619 8.286140 14.944520 7.173655 43 H 6.738410 6.140219 7.440221 14.700185 7.020510 44 H 3.260411 3.963809 4.084832 10.963397 4.120343 45 H 2.509947 4.179081 2.754965 9.207399 3.738195 46 H 5.625042 6.938752 3.005942 9.654491 6.645532 47 H 6.629963 7.919564 3.470368 10.540769 7.734832 48 H 6.094972 6.952544 4.187810 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230688 4.806021 4.827237 3.916559 4.667307 18 C 6.670959 4.391138 4.280519 3.673819 4.351484 19 C 10.335332 8.959393 8.936855 8.923735 9.274893 20 C 7.370390 5.364962 5.292841 4.938518 5.488151 21 C 8.349558 6.398534 6.529770 6.144864 6.774797 22 C 9.219737 7.474814 7.595534 7.342150 7.890761 23 C 9.218230 7.666769 7.632421 7.541542 7.939995 24 C 8.339256 6.828854 6.607389 6.601065 6.881256 25 C 7.372535 5.635393 5.354633 5.241001 5.571255 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580272 2.535294 3.621695 3.665542 28 C 4.381192 4.715812 3.805695 4.765107 4.657538 29 C 4.703035 5.072918 4.347159 5.118546 5.098351 30 C 4.386484 4.384754 3.844005 4.416999 4.641243 31 C 3.696649 3.103812 2.557418 3.121889 3.619736 32 H 3.128811 4.457660 5.221269 6.625649 7.626156 33 H 1.080463 2.866003 3.582469 4.881409 5.917497 34 H 4.338340 2.647762 1.931232 2.503916 3.102240 35 H 4.929649 2.743646 2.164489 1.092105 2.154425 36 H 8.154744 5.766992 5.886575 4.952447 5.664175 37 H 8.592941 6.547775 6.816096 6.306860 7.048661 38 H 10.053812 8.333391 8.555022 8.272102 8.869211 39 H 8.586246 7.286623 6.950382 7.077771 7.223744 40 H 6.827539 5.151478 4.641234 4.617597 4.798676 41 H 3.987644 3.823205 2.730369 3.865650 3.818622 42 H 5.533648 6.119654 5.429922 6.168926 6.062165 43 H 5.039568 5.061268 4.689257 5.087833 5.352309 44 H 2.734936 1.090096 2.183881 2.822809 4.233000 45 H 3.301404 1.089498 2.177311 2.731747 4.177412 46 H 6.054644 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701810 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308129 6.777409 27 C 4.880026 7.248861 6.573119 10.557991 7.394238 28 C 6.129724 8.535388 7.921594 11.895700 8.771851 29 C 6.575767 8.987858 8.559759 12.934506 9.560391 30 C 5.868090 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749539 7.925250 7.022341 8.811625 7.094435 33 H 5.745177 7.656563 7.228630 11.258655 8.076325 34 H 2.469006 4.220079 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779343 4.020169 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805951 6.940204 42 H 7.639349 10.053366 9.635628 13.953599 10.630648 43 H 6.506937 8.764959 8.657316 13.625821 9.867032 44 H 3.398062 5.168802 5.020380 9.876395 6.134000 45 H 2.560502 3.945781 3.543686 8.122132 4.482037 46 H 2.769921 4.798396 4.201923 8.595209 5.103477 47 H 2.685974 4.466560 4.389349 9.435887 5.581491 48 H 3.436685 5.699908 5.408051 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040920 9.082733 9.042483 7.942121 6.732807 27 C 8.717603 9.627890 9.390106 8.176946 7.091265 28 C 10.097776 11.009910 10.750471 9.516769 8.453458 29 C 10.848435 11.859604 11.726860 10.548771 9.404952 30 C 10.320832 11.430483 11.459389 10.376042 9.145165 31 C 8.966042 10.097989 10.185429 9.152700 7.891694 32 H 7.855163 8.292075 8.021381 7.269272 6.775097 33 H 9.084517 10.038657 10.092001 9.194010 8.147668 34 H 5.126733 6.014300 5.856831 4.743237 3.560505 35 H 6.797682 8.066562 8.396304 7.543767 6.170799 36 H 2.929186 4.245964 5.260076 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709048 7.443250 6.458468 42 H 11.925490 12.926100 12.765310 11.566970 10.444333 43 H 11.040961 12.202755 12.315645 11.279288 10.015950 44 H 7.088950 8.242584 8.555228 7.784564 6.554341 45 H 5.413279 6.510769 6.810492 6.097346 4.912094 46 H 6.457254 7.444839 7.323632 6.168252 4.937941 47 H 6.777349 7.933151 8.086314 7.122067 5.809961 48 H 7.837640 8.941638 8.944144 7.835778 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649891 6.484471 7.252519 7.258347 33 H 3.142399 3.628086 4.034502 4.052572 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308601 8.324100 9.605186 10.027074 9.207994 37 H 8.336855 9.153574 10.518958 11.155268 10.503652 38 H 10.057954 10.648562 12.032165 12.851698 12.376180 39 H 8.168850 8.220424 9.508638 10.633636 10.601878 40 H 5.918533 6.160976 7.501510 8.502982 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439838 5.223306 47 H 4.010574 4.727224 5.639675 5.964329 5.413314 48 H 2.673697 3.195869 3.932199 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949121 4.921881 0.000000 35 H 2.822891 7.125382 4.809198 3.502664 0.000000 36 H 7.853023 8.730480 8.587311 5.259500 5.208006 37 H 9.127641 8.313567 9.264189 5.654061 6.806383 38 H 11.028602 9.041855 10.877328 7.036116 8.933877 39 H 9.453480 7.321734 9.464033 5.025918 8.083235 40 H 7.140017 6.421459 7.561705 2.777088 5.630789 41 H 3.363077 5.298595 4.172485 3.177009 4.518752 42 H 3.383904 8.037453 4.816945 6.932151 6.048097 43 H 2.131886 8.047880 4.133102 6.555889 4.557092 44 H 2.787651 5.156052 2.701679 3.637423 2.575942 45 H 4.093568 4.586326 3.795193 2.552127 3.022844 46 H 4.244911 7.387750 6.231202 2.675521 3.059591 47 H 4.434741 8.578289 6.847060 3.910612 2.518632 48 H 3.076737 7.890722 5.746371 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741491 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829824 10.121386 7.384033 5.482506 42 H 11.088496 12.237659 13.923286 11.611189 9.522258 43 H 9.710563 11.139574 13.116401 11.558330 9.249060 44 H 6.064582 7.097571 9.047567 8.299454 6.114791 45 H 4.854276 5.511632 7.327041 6.669252 4.602861 46 H 5.806704 6.889494 8.470141 6.394098 4.056548 47 H 5.354190 6.961430 8.863244 7.540296 5.150453 48 H 6.693279 8.112034 9.929971 8.103314 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491729 6.394766 6.057133 4.763916 4.402878 47 H 4.895605 6.878811 5.992310 4.923310 4.823436 48 H 3.557414 5.140403 4.555964 4.423722 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988943336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 -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 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2034 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000469 -0.000000532 2 9 0.000000119 0.000000042 -0.000000074 3 9 0.000000628 0.000000854 0.000000372 4 8 0.000000121 0.000000194 0.000000062 5 7 -0.000000052 0.000000374 0.000000264 6 7 -0.000000228 -0.000000038 0.000000633 7 7 -0.000000717 0.000000508 0.000000721 8 7 -0.000000056 -0.000000252 -0.000000184 9 7 -0.000000361 -0.000000402 0.000000018 10 6 -0.000000379 0.000000080 0.000000739 11 6 -0.000000190 0.000000342 0.000000468 12 6 -0.000000229 -0.000000075 0.000000208 13 6 0.000000074 0.000000093 0.000000020 14 6 0.000000157 -0.000000073 -0.000000236 15 6 0.000000446 0.000000053 -0.000000391 16 6 0.000000074 -0.000000245 -0.000000307 17 6 -0.000000150 -0.000000560 -0.000000448 18 6 -0.000000076 -0.000000403 -0.000000374 19 6 -0.000000445 -0.000000321 -0.000000161 20 6 -0.000000207 -0.000000392 -0.000000277 21 6 -0.000000391 -0.000000552 -0.000000372 22 6 -0.000000420 -0.000000576 -0.000000243 23 6 -0.000000237 -0.000000410 -0.000000152 24 6 -0.000000143 -0.000000190 -0.000000087 25 6 -0.000000127 -0.000000190 -0.000000130 26 6 0.000000262 0.000000292 0.000000079 27 6 0.000000376 0.000000483 0.000000203 28 6 0.000000549 0.000000616 0.000000269 29 6 0.000000478 0.000000633 0.000000224 30 6 0.000000337 0.000000405 0.000000155 31 6 0.000000206 0.000000271 0.000000043 32 1 -0.000000414 0.000000316 0.000000874 33 1 -0.000000114 0.000000244 0.000000655 34 1 0.000000064 0.000000083 0.000000030 35 1 0.000000136 -0.000000121 -0.000000292 36 1 -0.000000304 -0.000000728 -0.000000567 37 1 -0.000000471 -0.000000723 -0.000000378 38 1 -0.000000570 -0.000000712 -0.000000261 39 1 -0.000000045 -0.000000045 -0.000000019 40 1 0.000000056 -0.000000058 -0.000000125 41 1 0.000000390 0.000000522 0.000000230 42 1 0.000000605 0.000000746 0.000000270 43 1 0.000000363 0.000000362 0.000000084 44 1 -0.000000181 -0.000000059 0.000000111 45 1 -0.000000269 -0.000000137 0.000000131 46 1 0.000000458 0.000000125 -0.000000337 47 1 0.000000460 -0.000000069 -0.000000570 48 1 0.000000529 0.000000165 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000364 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 0.000000050 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.68D-11 DEPred=-8.92D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.98438918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79144 0.20856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.450105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928287 6.666316 2 9 0 -2.012120 10.806872 2.820635 3 9 0 2.347922 9.408346 -0.072981 4 8 0 1.087458 8.426220 4.446918 5 7 0 1.127610 11.186077 5.097252 6 7 0 2.117648 10.906754 5.974731 7 7 0 2.737434 12.579376 4.591088 8 7 0 -0.487014 7.382614 6.488844 9 7 0 3.761067 4.252780 12.000358 10 6 0 3.055618 11.765436 5.631095 11 6 0 1.519805 12.182366 4.282821 12 6 0 -0.105030 10.428595 5.106130 13 6 0 -0.056470 9.192653 4.168624 14 6 0 -1.346578 8.331814 4.367059 15 6 0 -1.353533 7.107230 3.441434 16 6 0 -1.470722 7.876731 5.798017 17 6 0 -2.190357 7.236013 8.031304 18 6 0 -0.870746 7.018997 7.765152 19 6 0 2.981803 4.724008 11.286734 20 6 0 0.123779 6.437850 8.684455 21 6 0 -0.112257 6.381121 10.061846 22 6 0 0.818497 5.818554 10.917107 23 6 0 2.013407 5.306769 10.403154 24 6 0 2.264231 5.366835 9.030214 25 6 0 1.324735 5.928580 8.182375 26 6 0 0.058018 9.654068 2.719148 27 6 0 1.168249 9.311368 1.951941 28 6 0 1.265855 9.754697 0.644581 29 6 0 0.293960 10.539146 0.050135 30 6 0 -0.818773 10.888940 0.804418 31 6 0 -0.913278 10.444065 2.109441 32 1 0 4.001402 11.812068 6.152050 33 1 0 0.892593 12.581571 3.498831 34 1 0 0.947411 8.008155 5.317031 35 1 0 -2.208152 8.960411 4.132009 36 1 0 -2.740280 7.011982 8.932404 37 1 0 -1.024518 6.795752 10.475518 38 1 0 0.629832 5.780401 11.983604 39 1 0 3.192059 4.971365 8.633555 40 1 0 1.514448 5.970917 7.117131 41 1 0 1.950688 8.702576 2.383672 42 1 0 0.410663 10.865267 -0.976102 43 1 0 -1.614029 11.500583 0.395482 44 1 0 -0.926982 11.085913 4.822162 45 1 0 -0.255359 10.104992 6.135542 46 1 0 -0.463343 6.500796 3.615256 47 1 0 -2.237219 6.493055 3.627216 48 1 0 -1.365147 7.414046 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654696 4.233166 4.794041 0.000000 5 N 5.467671 3.896753 5.601856 2.835729 0.000000 6 N 5.938921 5.197430 6.234828 3.090073 1.352097 7 N 7.652162 5.369780 5.653379 4.471231 2.188382 8 N 2.551974 5.244735 7.429536 2.781643 4.360030 9 N 9.344392 12.670956 13.203877 9.034392 10.132057 10 C 7.221313 5.873627 6.212342 4.052936 2.082753 11 C 6.630935 4.062569 5.230103 3.784506 1.345253 12 C 4.112743 3.000595 5.820746 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701182 3.808738 5.598841 2.951131 5.053197 16 C 1.736481 4.212320 7.169136 2.944775 4.265462 17 C 1.719293 6.319325 9.539101 5.000849 5.934692 18 C 2.540948 6.332376 8.803701 4.101892 5.336260 19 C 8.190420 11.559210 12.303981 8.004873 9.138165 20 C 3.986013 7.618058 9.511223 4.779018 6.035012 21 C 4.702219 8.696660 10.859618 6.095012 7.019407 22 C 6.074579 9.922125 11.662238 6.981090 7.923167 23 C 6.760693 10.195617 11.255410 6.787128 7.968908 24 C 6.291610 9.297314 9.960371 5.634823 7.115032 25 C 4.977279 7.980013 9.017017 4.499794 6.099026 26 C 5.267772 2.371651 3.619395 2.356385 3.024310 27 C 6.426002 3.620209 2.345494 2.648570 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679127 29 C 7.827366 3.614604 2.347897 4.942246 5.156246 30 C 6.911640 2.344343 3.604156 4.792339 4.722829 31 C 5.598156 1.358265 4.058460 3.679462 3.693619 32 H 7.999966 6.947748 6.874801 4.781476 3.124604 33 H 6.828894 3.470860 4.994516 4.266590 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190605 35 H 2.841473 2.273224 6.216140 3.353443 4.124632 36 H 2.455448 7.230845 10.617406 6.063929 6.862363 37 H 4.426255 8.698372 11.378481 6.592639 7.268587 38 H 6.772886 10.779858 12.707284 8.000714 8.768750 39 H 7.115425 9.743031 9.808320 5.821795 7.442448 40 H 4.917060 7.367701 8.013008 3.652515 5.606018 41 H 6.571878 4.508087 2.586707 2.253557 3.769449 42 H 8.859228 4.504276 2.586739 5.984659 6.123933 43 H 7.343923 2.553640 4.504882 5.758808 5.451801 44 H 4.190504 2.293796 6.123859 3.357491 2.075344 45 H 3.522617 3.816733 6.768171 2.733658 2.039459 46 H 4.200988 4.644613 5.473586 2.608429 5.165201 47 H 3.440689 4.394344 6.573727 3.932241 5.958819 48 H 4.593711 3.480179 4.883788 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412271 6.403504 0.000000 9 N 9.126028 11.192734 7.630127 0.000000 10 C 1.317273 1.358438 5.700447 9.874470 0.000000 11 C 2.201627 1.317294 5.650794 11.289906 2.085760 12 C 2.433804 3.601489 3.366869 10.030842 3.471661 13 C 3.305594 4.410699 2.974060 10.015588 4.294546 14 C 4.606059 5.896704 2.478266 10.049568 5.724236 15 C 5.736120 6.928354 3.180158 10.371220 6.777471 16 C 4.699858 6.424960 1.299644 8.886713 5.969727 17 C 6.021855 8.041749 2.302619 7.750647 7.334639 18 C 5.220226 7.349248 1.381460 6.858762 6.519142 19 C 8.196980 10.324640 6.490040 1.156965 9.031800 20 C 5.593677 7.829763 2.467054 5.385129 6.804547 21 C 6.492945 8.744615 3.729581 4.826003 7.658840 22 C 7.211425 9.455662 4.874439 3.504826 8.265110 23 C 7.140142 9.337833 5.087540 2.591576 8.097724 24 C 6.328362 8.482364 4.253384 3.507619 7.288512 25 C 5.503147 7.689353 2.874839 4.829183 6.601051 26 C 4.050940 4.386439 4.434769 11.359021 4.682191 27 C 4.430513 4.484117 5.200334 11.544813 4.808408 28 C 5.519355 5.071417 6.546353 12.862769 5.666714 29 C 6.209815 5.545571 7.213223 13.940841 6.346468 30 C 5.946008 5.462879 6.687083 13.797196 6.251076 31 C 4.933666 4.903654 5.360350 12.570272 5.468108 32 H 2.097515 2.150112 6.315011 9.560507 1.080776 33 H 3.230457 2.143937 6.154076 12.242257 3.145044 34 H 3.194354 4.962583 1.954999 8.166171 4.319761 35 H 5.088852 6.145443 3.317594 10.940945 6.150016 36 H 6.893224 8.935784 3.344482 7.700198 8.190628 37 H 6.857888 9.068026 4.065327 5.629713 8.050695 38 H 8.037391 10.262424 5.831537 3.484041 9.058667 39 H 6.591854 8.627285 4.893821 3.489340 7.429184 40 H 5.102098 7.179715 2.528534 5.643155 6.177374 41 H 4.216868 4.530036 4.953496 10.749828 4.598667 42 H 7.157485 6.272610 8.286140 14.944521 7.173643 43 H 6.738402 6.140206 7.440221 14.700185 7.020498 44 H 3.260411 3.963807 4.084828 10.963394 4.120343 45 H 2.509948 4.179081 2.754964 9.207395 3.738195 46 H 5.625042 6.938757 3.005940 9.654489 6.645534 47 H 6.629964 7.919565 3.470368 10.540768 7.734834 48 H 6.094970 6.952544 4.187809 11.337938 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975875 2.527189 1.506703 2.481804 17 C 7.230687 4.806018 4.827236 3.916559 4.667308 18 C 6.670963 4.391137 4.280519 3.673819 4.351484 19 C 10.335344 8.959393 8.936855 8.923735 9.274892 20 C 7.370396 5.364962 5.292841 4.938518 5.488150 21 C 8.349563 6.398533 6.529770 6.144864 6.774796 22 C 9.219745 7.474814 7.595534 7.342149 7.890760 23 C 9.218240 7.666769 7.632421 7.541541 7.939994 24 C 8.339267 6.828855 6.607390 6.601065 6.881254 25 C 7.372545 5.635393 5.354634 5.241001 5.571253 26 C 3.312731 2.514789 1.525449 2.537097 3.000094 27 C 3.714731 3.580272 2.535294 3.621695 3.665542 28 C 4.381194 4.715812 3.805695 4.765107 4.657538 29 C 4.703031 5.072919 4.347159 5.118546 5.098352 30 C 4.386477 4.384754 3.844005 4.416999 4.641245 31 C 3.696643 3.103812 2.557418 3.121889 3.619737 32 H 3.128812 4.457660 5.221268 6.625651 7.626157 33 H 1.080463 2.866002 3.582473 4.881408 5.917499 34 H 4.338349 2.647763 1.931232 2.503915 3.102238 35 H 4.929645 2.743647 2.164489 1.092105 2.154425 36 H 8.154742 5.766989 5.886574 4.952447 5.664176 37 H 8.592944 6.547773 6.816096 6.306860 7.048660 38 H 10.053819 8.333390 8.555022 8.272102 8.869210 39 H 8.586260 7.286624 6.950383 7.077770 7.223742 40 H 6.827550 5.151478 4.641235 4.617597 4.798674 41 H 3.987652 3.823205 2.730369 3.865650 3.818621 42 H 5.533645 6.119655 5.429922 6.168926 6.062166 43 H 5.039559 5.061269 4.689257 5.087833 5.352311 44 H 2.734934 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054648 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308130 6.777410 27 C 4.880026 7.248861 6.573119 10.557992 7.394239 28 C 6.129724 8.535387 7.921594 11.895702 8.771852 29 C 6.575767 8.987857 8.559759 12.934507 9.560391 30 C 5.868089 8.212977 7.964357 12.740867 9.099208 31 C 4.528526 6.854998 6.612108 11.494060 7.768916 32 H 6.749545 7.925261 7.022354 8.811649 7.094453 33 H 5.745175 7.656558 7.228630 11.258664 8.076329 34 H 2.469006 4.220079 3.205842 7.110676 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020169 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805953 6.940205 42 H 7.639349 10.053365 9.635628 13.953600 10.630649 43 H 6.506937 8.764958 8.657316 13.625821 9.867032 44 H 3.398057 5.168795 5.020374 9.876392 6.133995 45 H 2.560503 3.945779 3.543684 8.122129 4.482035 46 H 2.769921 4.798396 4.201922 8.595207 5.103475 47 H 2.685974 4.466562 4.389349 9.435885 5.581490 48 H 3.436685 5.699909 5.408050 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040920 9.082733 9.042484 7.942122 6.732807 27 C 8.717603 9.627891 9.390107 8.176947 7.091266 28 C 10.097776 11.009911 10.750472 9.516771 8.453460 29 C 10.848435 11.859604 11.726861 10.548772 9.404953 30 C 10.320832 11.430483 11.459390 10.376043 9.145166 31 C 8.966042 10.097989 10.185430 9.152701 7.891695 32 H 7.855182 8.292097 8.021404 7.269293 6.775116 33 H 9.084518 10.038661 10.092009 9.194020 8.147676 34 H 5.126734 6.014301 5.856832 4.743238 3.560506 35 H 6.797682 8.066562 8.396304 7.543767 6.170799 36 H 2.929186 4.245964 5.260076 5.268890 4.273248 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282467 9.078489 8.709049 7.443252 6.458470 42 H 11.925490 12.926100 12.765311 11.566972 10.444334 43 H 11.040960 12.202755 12.315646 11.279289 10.015950 44 H 7.088945 8.242580 8.555224 7.784561 6.554338 45 H 5.413276 6.510767 6.810489 6.097343 4.912092 46 H 6.457253 7.444837 7.323630 6.168249 4.937938 47 H 6.777349 7.933150 8.086312 7.122065 5.809960 48 H 7.837639 8.941637 8.944142 7.835775 6.553197 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656152 5.649882 6.484459 7.252505 7.258334 33 H 3.142403 3.628096 4.034512 4.052576 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034346 4.986157 5.041296 4.089310 36 H 7.308601 8.324100 9.605186 10.027073 9.207993 37 H 8.336854 9.153574 10.518958 11.155268 10.503651 38 H 10.057954 10.648563 12.032165 12.851699 12.376180 39 H 8.168852 8.220426 9.508639 10.633638 10.601879 40 H 5.918534 6.160978 7.501512 8.502984 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902331 4.955996 4.024024 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319331 3.650757 4.733170 5.439840 5.223308 47 H 4.010574 4.727224 5.639675 5.964329 5.413315 48 H 2.673697 3.195868 3.932199 4.244267 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509086 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949128 4.921890 0.000000 35 H 2.822890 7.125383 4.809193 3.502663 0.000000 36 H 7.853022 8.730491 8.587305 5.259500 5.208006 37 H 9.127640 8.313584 9.264188 5.654061 6.806383 38 H 11.028602 9.041876 10.877331 7.036117 8.933878 39 H 9.453481 7.321756 9.464046 5.025919 8.083235 40 H 7.140018 6.421477 7.561715 2.777089 5.630788 41 H 3.363077 5.298589 4.172499 3.177008 4.518751 42 H 3.383904 8.037437 4.816948 6.932151 6.048096 43 H 2.131886 8.047867 4.133094 6.555889 4.557092 44 H 2.787654 5.156052 2.701676 3.637422 2.575940 45 H 4.093570 4.586327 3.795192 2.552125 3.022848 46 H 4.244913 7.387752 6.231208 2.675518 3.059592 47 H 4.434742 8.578291 6.847060 3.910610 2.518631 48 H 3.076739 7.890720 5.746373 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317714 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829824 10.121387 7.384035 5.482508 42 H 11.088495 12.237659 13.923286 11.611191 9.522259 43 H 9.710562 11.139573 13.116401 11.558331 9.249061 44 H 6.064573 7.097565 9.047562 8.299452 6.114789 45 H 4.854275 5.511630 7.327038 6.669249 4.602858 46 H 5.806704 6.889493 8.470139 6.394095 4.056545 47 H 5.354192 6.961431 8.863244 7.540294 5.150451 48 H 6.693280 8.112034 9.929970 8.103311 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954649 4.498831 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491730 6.394768 6.057136 4.763915 4.402877 47 H 4.895605 6.878811 5.992311 4.923307 4.823438 48 H 3.557413 5.140404 4.555967 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988003654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 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 3.22D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000141 -0.000000507 -0.000000522 2 9 0.000000104 0.000000045 -0.000000044 3 9 0.000000633 0.000000852 0.000000371 4 8 0.000000144 0.000000174 0.000000102 5 7 -0.000000272 0.000000059 0.000000406 6 7 -0.000000364 0.000000195 0.000000510 7 7 -0.000000281 0.000000318 0.000000667 8 7 -0.000000024 -0.000000196 -0.000000188 9 7 -0.000000435 -0.000000342 -0.000000070 10 6 -0.000000393 0.000000310 0.000000804 11 6 -0.000000220 0.000000261 0.000000637 12 6 -0.000000167 0.000000009 0.000000164 13 6 0.000000101 0.000000109 0.000000025 14 6 0.000000170 -0.000000023 -0.000000250 15 6 0.000000417 0.000000030 -0.000000388 16 6 0.000000058 -0.000000266 -0.000000294 17 6 -0.000000169 -0.000000601 -0.000000494 18 6 -0.000000115 -0.000000387 -0.000000351 19 6 -0.000000184 -0.000000489 0.000000088 20 6 -0.000000204 -0.000000384 -0.000000270 21 6 -0.000000392 -0.000000561 -0.000000356 22 6 -0.000000548 -0.000000521 -0.000000201 23 6 -0.000000337 -0.000000356 -0.000000184 24 6 -0.000000113 -0.000000182 -0.000000233 25 6 -0.000000135 -0.000000176 -0.000000175 26 6 0.000000240 0.000000293 0.000000082 27 6 0.000000371 0.000000500 0.000000209 28 6 0.000000516 0.000000653 0.000000253 29 6 0.000000493 0.000000609 0.000000227 30 6 0.000000355 0.000000402 0.000000119 31 6 0.000000245 0.000000237 0.000000051 32 1 -0.000000445 0.000000329 0.000000866 33 1 -0.000000170 0.000000262 0.000000519 34 1 0.000000081 0.000000100 0.000000025 35 1 0.000000130 -0.000000124 -0.000000286 36 1 -0.000000299 -0.000000733 -0.000000580 37 1 -0.000000471 -0.000000728 -0.000000376 38 1 -0.000000558 -0.000000721 -0.000000246 39 1 -0.000000006 -0.000000058 -0.000000021 40 1 0.000000063 -0.000000061 -0.000000117 41 1 0.000000387 0.000000531 0.000000233 42 1 0.000000599 0.000000741 0.000000272 43 1 0.000000346 0.000000363 0.000000078 44 1 -0.000000200 -0.000000067 0.000000106 45 1 -0.000000264 -0.000000125 0.000000090 46 1 0.000000464 0.000000128 -0.000000336 47 1 0.000000462 -0.000000073 -0.000000572 48 1 0.000000525 0.000000168 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000037 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= -5.68D-11 DEPred=-5.45D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.21499125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 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0.01309 -0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000015 0.000004 NO Predicted change in Energy=-6.863410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928273 6.666313 2 9 0 -2.012125 10.806873 2.820630 3 9 0 2.347919 9.408342 -0.072981 4 8 0 1.087453 8.426223 4.446919 5 7 0 1.127612 11.186072 5.097258 6 7 0 2.117635 10.906749 5.974754 7 7 0 2.737459 12.579346 4.591100 8 7 0 -0.487015 7.382622 6.488845 9 7 0 3.761080 4.252797 12.000353 10 6 0 3.055619 11.765417 5.631122 11 6 0 1.519830 12.182347 4.282821 12 6 0 -0.105035 10.428602 5.106126 13 6 0 -0.056475 9.192657 4.168623 14 6 0 -1.346584 8.331820 4.367060 15 6 0 -1.353544 7.107237 3.441433 16 6 0 -1.470726 7.876733 5.798018 17 6 0 -2.190361 7.236001 8.031300 18 6 0 -0.870747 7.018996 7.765151 19 6 0 2.981813 4.724021 11.286730 20 6 0 0.123780 6.437853 8.684453 21 6 0 -0.112259 6.381113 10.061843 22 6 0 0.818497 5.818550 10.917104 23 6 0 2.013414 5.306779 10.403151 24 6 0 2.264241 5.366855 9.030212 25 6 0 1.324743 5.928597 8.182374 26 6 0 0.058014 9.654069 2.719146 27 6 0 1.168246 9.311368 1.951941 28 6 0 1.265852 9.754694 0.644580 29 6 0 0.293958 10.539141 0.050132 30 6 0 -0.818776 10.888937 0.804414 31 6 0 -0.913281 10.444064 2.109437 32 1 0 4.001396 11.812045 6.152090 33 1 0 0.892634 12.581550 3.498817 34 1 0 0.947407 8.008163 5.317035 35 1 0 -2.208157 8.960419 4.132013 36 1 0 -2.740284 7.011962 8.932398 37 1 0 -1.024525 6.795733 10.475515 38 1 0 0.629830 5.780389 11.983600 39 1 0 3.192074 4.971397 8.633553 40 1 0 1.514459 5.970942 7.117130 41 1 0 1.950684 8.702577 2.383673 42 1 0 0.410661 10.865261 -0.976106 43 1 0 -1.614032 11.500579 0.395476 44 1 0 -0.926978 11.085925 4.822147 45 1 0 -0.255377 10.105002 6.135537 46 1 0 -0.463353 6.500802 3.615250 47 1 0 -2.237229 6.493062 3.627218 48 1 0 -1.365163 7.414054 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467680 3.896764 5.601861 2.835722 0.000000 6 N 5.938916 5.197441 6.234850 3.090075 1.352097 7 N 7.652172 5.369802 5.653376 4.471213 2.188382 8 N 2.551974 5.244736 7.429533 2.781639 4.360019 9 N 9.344392 12.670956 13.203866 9.034386 10.132037 10 C 7.221312 5.873644 6.212362 4.052929 2.082753 11 C 6.630952 4.062590 5.230091 3.784488 1.345253 12 C 4.112757 3.000595 5.820744 2.422004 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875561 2.437176 3.847284 15 C 3.701174 3.808731 5.598841 2.951134 5.053196 16 C 1.736481 4.212323 7.169136 2.944773 4.265460 17 C 1.719293 6.319333 9.539100 5.000848 5.934695 18 C 2.540949 6.332380 8.803698 4.101890 5.336255 19 C 8.190421 11.559210 12.303972 8.004868 9.138147 20 C 3.986013 7.618060 9.511217 4.779015 6.035001 21 C 4.702220 8.696666 10.859616 6.095011 7.019403 22 C 6.074580 9.922130 11.662234 6.981088 7.923159 23 C 6.760694 10.195617 11.255401 6.787123 7.968891 24 C 6.291610 9.297311 9.960358 5.634815 7.115008 25 C 4.977279 7.980010 9.017006 4.499785 6.099004 26 C 5.267777 2.371651 3.619395 2.356385 3.024316 27 C 6.426005 3.620209 2.345494 2.648570 3.661856 28 C 7.587519 4.072764 1.343772 4.031679 4.679133 29 C 7.827371 3.614604 2.347897 4.942246 5.156257 30 C 6.911647 2.344343 3.604156 4.792339 4.722841 31 C 5.598164 1.358265 4.058460 3.679462 3.693629 32 H 7.999960 6.947765 6.874830 4.781471 3.124604 33 H 6.828920 3.470885 4.994481 4.266567 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190593 35 H 2.841474 2.273224 6.216144 3.353443 4.124632 36 H 2.455448 7.230855 10.617405 6.063928 6.862369 37 H 4.426256 8.698382 11.378483 6.592642 7.268591 38 H 6.772887 10.779865 12.707282 8.000714 8.768746 39 H 7.115426 9.743025 9.808303 5.821783 7.442417 40 H 4.917060 7.367695 8.012994 3.652501 5.605989 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859233 4.504276 2.586739 5.984659 6.123944 43 H 7.343931 2.553640 4.504882 5.758808 5.451814 44 H 4.190534 2.293792 6.123848 3.357491 2.075345 45 H 3.522623 3.816725 6.768174 2.733665 2.039459 46 H 4.200981 4.644605 5.473581 2.608432 5.165198 47 H 3.440675 4.394339 6.573729 3.932242 5.958818 48 H 4.593703 3.480169 4.883793 3.354584 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412251 6.403485 0.000000 9 N 9.125998 11.192688 7.630127 0.000000 10 C 1.317273 1.358438 5.700425 9.874424 0.000000 11 C 2.201627 1.317294 5.650782 11.289875 2.085760 12 C 2.433804 3.601489 3.366870 10.030841 3.471661 13 C 3.305598 4.410694 2.974058 10.015585 4.294547 14 C 4.606056 5.896701 2.478267 10.049568 5.724232 15 C 5.736122 6.928349 3.180162 10.371226 6.777470 16 C 4.699847 6.424954 1.299644 8.886713 5.969716 17 C 6.021843 8.041749 2.302618 7.750648 7.334628 18 C 5.220207 7.349234 1.381460 6.858762 6.519121 19 C 8.196951 10.324597 6.490040 1.156965 9.031755 20 C 5.593653 7.829738 2.467054 5.385129 6.804517 21 C 6.492927 8.744599 3.729581 4.826003 7.658816 22 C 7.211404 9.455639 4.874439 3.504826 8.265080 23 C 7.140113 9.337795 5.087540 2.591577 8.097682 24 C 6.328328 8.482316 4.253384 3.507619 7.288462 25 C 5.503114 7.689310 2.874838 4.829183 6.601007 26 C 4.050954 4.386443 4.434767 11.359016 4.682204 27 C 4.430531 4.484114 5.200332 11.544805 4.808421 28 C 5.519377 5.071420 6.546350 12.862761 5.666734 29 C 6.209838 5.545586 7.213222 13.940834 6.346493 30 C 5.946028 5.462900 6.687082 13.797192 6.251101 31 C 4.933681 4.903671 5.360350 12.570269 5.468127 32 H 2.097515 2.150112 6.314985 9.560448 1.080776 33 H 3.230457 2.143937 6.154068 12.242231 3.145044 34 H 3.194343 4.962558 1.954996 8.166166 4.319742 35 H 5.088848 6.145447 3.317594 10.940945 6.150015 36 H 6.893213 8.935787 3.344482 7.700200 8.190619 37 H 6.857876 9.068023 4.065328 5.629714 8.050682 38 H 8.037373 10.262406 5.831537 3.484042 9.058642 39 H 6.591816 8.627224 4.893820 3.489341 7.429127 40 H 5.102061 7.179663 2.528533 5.643155 6.177324 41 H 4.216884 4.530021 4.953493 10.749819 4.598673 42 H 7.157509 6.272628 8.286138 14.944513 7.173671 43 H 6.738421 6.140234 7.440221 14.700182 7.020525 44 H 3.260410 3.963810 4.084838 10.963402 4.120343 45 H 2.509946 4.179082 2.754966 9.207405 3.738195 46 H 5.625044 6.938745 3.005946 9.654497 6.645530 47 H 6.629962 7.919561 3.470371 10.540773 7.734830 48 H 6.094978 6.952544 4.187813 11.337945 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975879 2.527189 1.506703 2.481804 17 C 7.230695 4.806030 4.827240 3.916559 4.667304 18 C 6.670957 4.391143 4.280520 3.673819 4.351484 19 C 10.335316 8.959393 8.936853 8.923736 9.274897 20 C 7.370382 5.364966 5.292840 4.938518 5.488153 21 C 8.349559 6.398543 6.529773 6.144865 6.774797 22 C 9.219734 7.474821 7.595536 7.342150 7.890762 23 C 9.218216 7.666770 7.632419 7.541542 7.939999 24 C 8.339233 6.828850 6.607384 6.601065 6.881261 25 C 7.372514 5.635389 5.354628 5.241001 5.571260 26 C 3.312729 2.514788 1.525449 2.537097 3.000092 27 C 3.714719 3.580271 2.535294 3.621696 3.665543 28 C 4.381187 4.715811 3.805695 4.765107 4.657537 29 C 4.703036 5.072918 4.347160 5.118546 5.098348 30 C 4.386491 4.384753 3.844005 4.416999 4.641240 31 C 3.696655 3.103812 2.557418 3.121889 3.619732 32 H 3.128812 4.457660 5.221270 6.625647 7.626157 33 H 1.080463 2.866002 3.582463 4.881408 5.917492 34 H 4.338327 2.647761 1.931232 2.503917 3.102245 35 H 4.929651 2.743644 2.164488 1.092105 2.154425 36 H 8.154754 5.767002 5.886578 4.952447 5.664170 37 H 8.592951 6.547788 6.816102 6.306862 7.048660 38 H 10.053814 8.333400 8.555025 8.272103 8.869212 39 H 8.586214 7.286615 6.950375 7.077770 7.223750 40 H 6.827510 5.151468 4.641225 4.617596 4.798683 41 H 3.987631 3.823204 2.730369 3.865651 3.818624 42 H 5.533650 6.119653 5.429922 6.168926 6.062162 43 H 5.039578 5.061268 4.689256 5.087833 5.352304 44 H 2.734937 1.090096 2.183880 2.822812 4.233000 45 H 3.301405 1.089498 2.177312 2.731743 4.177412 46 H 6.054636 4.216481 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308126 6.777408 27 C 4.880026 7.248862 6.573117 10.557986 7.394235 28 C 6.129724 8.535388 7.921592 11.895694 8.771848 29 C 6.575768 8.987860 8.559759 12.934501 9.560389 30 C 5.868091 8.212982 7.964358 12.740864 9.099208 31 C 4.528527 6.855003 6.612110 11.494057 7.768916 32 H 6.749531 7.925243 7.022326 8.811592 7.094414 33 H 5.745180 7.656576 7.228632 11.258641 8.076321 34 H 2.469005 4.220078 3.205840 7.110672 3.805751 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931542 37 H 4.821477 2.743574 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670836 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903653 7.155053 6.305174 9.805944 6.940200 42 H 7.639350 10.053368 9.635628 13.953594 10.630646 43 H 6.506939 8.764964 8.657318 13.625819 9.867032 44 H 3.398072 5.168822 5.020393 9.876401 6.134010 45 H 2.560503 3.945789 3.543693 8.122139 4.482044 46 H 2.769921 4.798393 4.201925 8.595215 5.103480 47 H 2.685972 4.466553 4.389347 9.435890 5.581491 48 H 3.436685 5.699904 5.408051 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082734 9.042481 7.942115 6.732801 27 C 8.717603 9.627889 9.390101 8.176937 7.091257 28 C 10.097776 11.009909 10.750465 9.516760 8.453450 29 C 10.848437 11.859604 11.726856 10.548763 9.404946 30 C 10.320835 11.430485 11.459387 10.376037 9.145160 31 C 8.966046 10.097992 10.185428 9.152695 7.891689 32 H 7.855148 8.292056 8.021351 7.269234 6.775064 33 H 9.084522 10.038657 10.091990 9.193990 8.147650 34 H 5.126733 6.014299 5.856827 4.743231 3.560498 35 H 6.797682 8.066562 8.396304 7.543765 6.170798 36 H 2.929186 4.245964 5.260077 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078485 8.709041 7.443240 6.458459 42 H 11.925491 12.926100 12.765306 11.566962 10.444326 43 H 11.040965 12.202758 12.315644 11.279283 10.015945 44 H 7.088966 8.242598 8.555235 7.784565 6.554342 45 H 5.413291 6.510780 6.810498 6.097348 4.912096 46 H 6.457256 7.444842 7.323638 6.168259 4.937947 47 H 6.777347 7.933150 8.086316 7.122072 5.809966 48 H 7.837641 8.941640 8.944148 7.835783 6.553203 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656167 5.649901 6.484486 7.252536 7.258363 33 H 3.142391 3.628068 4.034485 4.052564 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759145 4.034350 4.986161 5.041300 4.089313 36 H 7.308604 8.324100 9.605187 10.027077 9.207999 37 H 8.336860 9.153577 10.518962 11.155273 10.503659 38 H 10.057956 10.648563 12.032165 12.851700 12.376184 39 H 8.168841 8.220412 9.508625 10.633625 10.601869 40 H 5.918523 6.160965 7.501499 8.502972 8.335529 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728192 3.972039 4.902320 4.955985 4.024014 45 H 3.460243 4.489881 5.708542 6.125553 5.417827 46 H 3.319325 3.650752 4.733164 5.439832 5.223299 47 H 4.010574 4.727225 5.639676 5.964328 5.413312 48 H 2.673697 3.195873 3.932201 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509107 0.000000 33 H 3.124188 4.158894 0.000000 34 H 4.436717 4.949110 4.921868 0.000000 35 H 2.822893 7.125380 4.809203 3.502664 0.000000 36 H 7.853029 8.730473 8.587328 5.259499 5.208006 37 H 9.127648 8.313560 9.264204 5.654062 6.806384 38 H 11.028606 9.041839 10.877334 7.036116 8.933878 39 H 9.453472 7.321689 9.464004 5.025910 8.083233 40 H 7.140009 6.421421 7.561679 2.777077 5.630787 41 H 3.363077 5.298601 4.172463 3.177009 4.518754 42 H 3.383904 8.037472 4.816937 6.932151 6.048100 43 H 2.131886 8.047897 4.133110 6.555889 4.557095 44 H 2.787646 5.156052 2.701681 3.637424 2.575943 45 H 4.093566 4.586326 3.795195 2.552131 3.022835 46 H 4.244905 7.387750 6.231191 2.675528 3.059591 47 H 4.434739 8.578287 6.847058 3.910616 2.518633 48 H 3.076732 7.890729 5.746365 3.774066 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290160 4.949890 2.472453 0.000000 41 H 8.230987 8.829826 10.121385 7.384020 5.482493 42 H 11.088499 12.237665 13.923288 11.611177 9.522247 43 H 9.710569 11.139582 13.116406 11.558321 9.249052 44 H 6.064603 7.097593 9.047584 8.299450 6.114786 45 H 4.854286 5.511648 7.327054 6.669251 4.602857 46 H 5.806700 6.889495 8.470143 6.394106 4.056557 47 H 5.354181 6.961425 8.863241 7.540304 5.150462 48 H 6.693274 8.112033 9.929973 8.103320 5.716670 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461776 5.954637 4.498822 0.000000 45 H 4.572743 7.183109 6.061508 1.771511 0.000000 46 H 3.491728 6.394759 6.057126 4.763916 4.402881 47 H 4.895608 6.878810 5.992308 4.923312 4.823434 48 H 3.557421 5.140401 4.555958 4.423719 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989947949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000024 -0.000000417 -0.000000471 2 9 0.000000085 0.000000043 -0.000000054 3 9 0.000000598 0.000000869 0.000000400 4 8 0.000000052 0.000000339 0.000000039 5 7 -0.000000177 0.000000026 0.000000482 6 7 -0.000000349 0.000000017 0.000000450 7 7 -0.000000455 0.000000572 0.000001034 8 7 0.000000048 -0.000000307 -0.000000239 9 7 -0.000000370 -0.000000454 0.000000050 10 6 -0.000000405 0.000000189 0.000000494 11 6 -0.000000061 0.000000344 0.000000513 12 6 -0.000000222 0.000000060 0.000000191 13 6 0.000000259 0.000000025 -0.000000032 14 6 0.000000129 -0.000000161 -0.000000235 15 6 0.000000507 0.000000064 -0.000000395 16 6 -0.000000115 -0.000000202 -0.000000370 17 6 -0.000000240 -0.000000593 -0.000000445 18 6 -0.000000175 -0.000000332 -0.000000373 19 6 -0.000000570 -0.000000154 -0.000000353 20 6 -0.000000188 -0.000000394 -0.000000215 21 6 -0.000000331 -0.000000539 -0.000000256 22 6 -0.000000218 -0.000000651 -0.000000285 23 6 -0.000000312 -0.000000417 -0.000000084 24 6 -0.000000123 -0.000000258 0.000000108 25 6 -0.000000062 -0.000000258 -0.000000155 26 6 0.000000239 0.000000292 0.000000105 27 6 0.000000356 0.000000509 0.000000177 28 6 0.000000571 0.000000622 0.000000203 29 6 0.000000487 0.000000624 0.000000274 30 6 0.000000364 0.000000420 0.000000086 31 6 0.000000243 0.000000226 0.000000054 32 1 -0.000000482 0.000000299 0.000000835 33 1 -0.000000248 0.000000287 0.000000546 34 1 0.000000040 0.000000010 0.000000047 35 1 0.000000148 -0.000000151 -0.000000301 36 1 -0.000000290 -0.000000724 -0.000000563 37 1 -0.000000492 -0.000000678 -0.000000396 38 1 -0.000000560 -0.000000686 -0.000000327 39 1 -0.000000097 -0.000000055 -0.000000022 40 1 0.000000032 -0.000000059 -0.000000168 41 1 0.000000391 0.000000503 0.000000232 42 1 0.000000603 0.000000739 0.000000271 43 1 0.000000357 0.000000362 0.000000074 44 1 -0.000000209 -0.000000083 0.000000196 45 1 -0.000000202 -0.000000106 0.000000132 46 1 0.000000442 0.000000124 -0.000000336 47 1 0.000000451 -0.000000070 -0.000000572 48 1 0.000000527 0.000000184 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001034 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000091 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= 8.91D-11 DEPred=-6.86D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.77770192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90854 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00001 0.00001 3.11403 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00001 0.00001 -3.11260 D5 1.22823 -0.00000 0.00000 0.00001 0.00001 1.22824 D6 -0.88294 0.00000 0.00000 0.00001 0.00001 -0.88292 D7 -2.97946 0.00000 0.00000 0.00001 0.00001 -2.97944 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 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D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.670907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973624 7.928304 6.666316 2 9 0 -2.012121 10.806858 2.820641 3 9 0 2.347935 9.408379 -0.072978 4 8 0 1.087472 8.426222 4.446918 5 7 0 1.127594 11.186088 5.097246 6 7 0 2.117646 10.906776 5.974710 7 7 0 2.737375 12.579439 4.591092 8 7 0 -0.487005 7.382594 6.488837 9 7 0 3.761037 4.252735 12.000367 10 6 0 3.055591 11.765487 5.631079 11 6 0 1.519755 12.182403 4.282830 12 6 0 -0.105033 10.428585 5.106135 13 6 0 -0.056461 9.192647 4.168623 14 6 0 -1.346563 8.331796 4.367051 15 6 0 -1.353498 7.107210 3.441428 16 6 0 -1.470711 7.876719 5.798010 17 6 0 -2.190344 7.236031 8.031307 18 6 0 -0.870737 7.018996 7.765150 19 6 0 2.981781 4.723973 11.286739 20 6 0 0.123781 6.437842 8.684455 21 6 0 -0.112215 6.381208 10.061856 22 6 0 0.818531 5.818632 10.917120 23 6 0 2.013393 5.306744 10.403158 24 6 0 2.264178 5.366716 9.030206 25 6 0 1.324690 5.928471 8.182365 26 6 0 0.058026 9.654070 2.719149 27 6 0 1.168260 9.311382 1.951942 28 6 0 1.265864 9.754717 0.644584 29 6 0 0.293965 10.539162 0.050141 30 6 0 -0.818773 10.888944 0.804425 31 6 0 -0.913275 10.444061 2.109445 32 1 0 4.001380 11.812133 6.152025 33 1 0 0.892523 12.581604 3.498853 34 1 0 0.947422 8.008145 5.317026 35 1 0 -2.208141 8.960383 4.131991 36 1 0 -2.740264 7.012011 8.932411 37 1 0 -1.024437 6.795923 10.475531 38 1 0 0.629899 5.780551 11.983625 39 1 0 3.191969 4.971166 8.633541 40 1 0 1.514370 5.970738 7.117112 41 1 0 1.950702 8.702592 2.383670 42 1 0 0.410665 10.865289 -0.976094 43 1 0 -1.614033 11.500582 0.395490 44 1 0 -0.927000 11.085890 4.822180 45 1 0 -0.255342 10.104974 6.135547 46 1 0 -0.463307 6.500780 3.615262 47 1 0 -2.237184 6.493033 3.627197 48 1 0 -1.365098 7.414027 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898957 0.000000 3 F 8.713650 5.416536 0.000000 4 O 4.654691 4.233164 4.794044 0.000000 5 N 5.467643 3.896737 5.601848 2.835736 0.000000 6 N 5.938909 5.197414 6.234803 3.090074 1.352096 7 N 7.652132 5.369754 5.653392 4.471262 2.188382 8 N 2.551974 5.244733 7.429543 2.781649 4.360048 9 N 9.344386 12.670960 13.203907 9.034408 10.132101 10 C 7.221297 5.873606 6.212327 4.052952 2.082752 11 C 6.630899 4.062545 5.230120 3.784533 1.345254 12 C 4.112710 3.000593 5.820746 2.422002 1.446810 13 C 4.043127 2.871818 4.880455 1.404791 2.497625 14 C 2.845480 2.993373 5.875559 2.437174 3.847287 15 C 3.701204 3.808747 5.598842 2.951124 5.053196 16 C 1.736480 4.212312 7.169139 2.944776 4.265464 17 C 1.719293 6.319304 9.539104 5.000848 5.934676 18 C 2.540947 6.332363 8.803707 4.101894 5.336262 19 C 8.190415 11.559211 12.304008 8.004887 9.138204 20 C 3.986011 7.618050 9.511235 4.779024 6.035026 21 C 4.702219 8.696621 10.859603 6.094987 7.019355 22 C 6.074578 9.922095 11.662231 6.981072 7.923133 23 C 6.760688 10.195616 11.255432 6.787140 7.968941 24 C 6.291604 9.297343 9.960423 5.634869 7.115131 25 C 4.977273 7.980041 9.017066 4.499845 6.099127 26 C 5.267761 2.371651 3.619395 2.356386 3.024301 27 C 6.425997 3.620209 2.345494 2.648573 3.661846 28 C 7.587510 4.072764 1.343772 4.031683 4.679117 29 C 7.827355 3.614604 2.347897 4.942248 5.156231 30 C 6.911624 2.344343 3.604156 4.792340 4.722812 31 C 5.598138 1.358265 4.058460 3.679463 3.693603 32 H 7.999957 6.947726 6.874779 4.781490 3.124602 33 H 6.828845 3.470829 4.994553 4.266618 2.134850 34 H 4.147477 4.777408 5.742320 0.975443 3.190625 35 H 2.841471 2.273221 6.216131 3.353441 4.124634 36 H 2.455450 7.230823 10.617410 6.063927 6.862342 37 H 4.426255 8.698302 11.378438 6.592587 7.268475 38 H 6.772887 10.779810 12.707260 8.000681 8.768680 39 H 7.115419 9.743083 9.808401 5.821867 7.442599 40 H 4.917050 7.367758 8.013089 3.652612 5.606186 41 H 6.571877 4.508087 2.586706 2.253561 3.769450 42 H 8.859218 4.504276 2.586739 5.984662 6.123917 43 H 7.343904 2.553642 4.504882 5.758810 5.451783 44 H 4.190449 2.293797 6.123872 3.357491 2.075344 45 H 3.522593 3.816741 6.768167 2.733647 2.039458 46 H 4.201006 4.644626 5.473603 2.608428 5.165206 47 H 3.440726 4.394345 6.573724 3.932238 5.958820 48 H 4.593732 3.480193 4.883777 3.354561 5.267650 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412300 6.403536 0.000000 9 N 9.126090 11.192820 7.630127 0.000000 10 C 1.317273 1.358438 5.700482 9.874559 0.000000 11 C 2.201627 1.317294 5.650816 11.289967 2.085759 12 C 2.433802 3.601490 3.366872 10.030855 3.471660 13 C 3.305591 4.410710 2.974064 10.015599 4.294549 14 C 4.606065 5.896713 2.478265 10.049568 5.724244 15 C 5.736119 6.928366 3.180149 10.371206 6.777476 16 C 4.699870 6.424969 1.299645 8.886713 5.969740 17 C 6.021855 8.041736 2.302620 7.750640 7.334637 18 C 5.220244 7.349262 1.381459 6.858760 6.519164 19 C 8.197038 10.324717 6.490039 1.156965 9.031880 20 C 5.593709 7.829796 2.467054 5.385127 6.804588 21 C 6.492904 8.744570 3.729572 4.826002 7.658802 22 C 7.211402 9.455639 4.874433 3.504824 8.265092 23 C 7.140194 9.337899 5.087539 2.591576 8.097794 24 C 6.328490 8.482513 4.253391 3.507619 7.288667 25 C 5.503275 7.689493 2.874849 4.829183 6.601200 26 C 4.050924 4.386441 4.434773 11.359036 4.682181 27 C 4.430495 4.484131 5.200341 11.544836 4.808399 28 C 5.519331 5.071422 6.546359 12.862794 5.666696 29 C 6.209789 5.545559 7.213227 13.940862 6.346442 30 C 5.945984 5.462857 6.687085 13.797211 6.251050 31 C 4.933646 4.903637 5.360351 12.570284 5.468087 32 H 2.097514 2.150111 6.315051 9.560615 1.080776 33 H 3.230456 2.143938 6.154089 12.242310 3.145044 34 H 3.194375 4.962624 1.955003 8.166185 4.319795 35 H 5.088859 6.145443 3.317596 10.940948 6.150020 36 H 6.893220 8.935762 3.344482 7.700186 8.190621 37 H 6.857782 9.067905 4.065310 5.629715 8.050584 38 H 8.037327 10.262353 5.831528 3.484039 9.058602 39 H 6.592041 8.627506 4.893832 3.489340 7.429412 40 H 5.102302 7.179933 2.528551 5.643157 6.177602 41 H 4.216855 4.530067 4.953505 10.749855 4.598671 42 H 7.157457 6.272595 8.286144 14.944544 7.173614 43 H 6.738378 6.140176 7.440222 14.700198 7.020467 44 H 3.260411 3.963803 4.084818 10.963396 4.120340 45 H 2.509946 4.179076 2.754966 9.207394 3.738191 46 H 5.625044 6.938783 3.005926 9.654469 6.645548 47 H 6.629969 7.919575 3.470364 10.540757 7.734842 48 H 6.094956 6.952545 4.187799 11.337922 6.996768 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381736 1.552041 0.000000 14 C 4.801046 2.546403 1.563586 0.000000 15 C 5.892463 3.919368 2.561282 1.535068 0.000000 16 C 5.456884 2.975868 2.527187 1.506703 2.481807 17 C 7.230665 4.805992 4.827228 3.916560 4.667322 18 C 6.670966 4.391123 4.280516 3.673817 4.351484 19 C 10.335398 8.959402 8.936865 8.923734 9.274879 20 C 7.370416 5.364957 5.292842 4.938517 5.488146 21 C 8.349511 6.398475 6.529740 6.144853 6.774802 22 C 9.219713 7.474770 7.595512 7.342141 7.890762 23 C 9.218285 7.666775 7.632429 7.541540 7.939982 24 C 8.339385 6.828910 6.607429 6.601073 6.881231 25 C 7.372659 5.635453 5.354676 5.241010 5.571230 26 C 3.312736 2.514789 1.525448 2.537097 3.000097 27 C 3.714748 3.580273 2.535294 3.621695 3.665542 28 C 4.381204 4.715813 3.805695 4.765106 4.657541 29 C 4.703026 5.072918 4.347159 5.118545 5.098357 30 C 4.386462 4.384754 3.844004 4.416998 4.641253 31 C 3.696629 3.103812 2.557417 3.121889 3.619744 32 H 3.128811 4.457659 5.221270 6.625660 7.626162 33 H 1.080463 2.866002 3.582484 4.881408 5.917507 34 H 4.338382 2.647766 1.931232 2.503911 3.102222 35 H 4.929642 2.743653 2.164489 1.092104 2.154424 36 H 8.154712 5.766959 5.886566 4.952449 5.664193 37 H 8.592824 6.547667 6.816036 6.306837 7.048673 38 H 10.053746 8.333320 8.554984 8.272089 8.869218 39 H 8.586439 7.286717 6.950446 7.077785 7.223710 40 H 6.827735 5.151591 4.641314 4.617615 4.798634 41 H 3.987682 3.823208 2.730369 3.865649 3.818616 42 H 5.533638 6.119654 5.429922 6.168925 6.062172 43 H 5.039535 5.061268 4.689257 5.087833 5.352321 44 H 2.734931 1.090096 2.183882 2.822802 4.232997 45 H 3.301400 1.089498 2.177311 2.731758 4.177417 46 H 6.054670 4.216482 2.778108 2.167474 1.091061 47 H 6.849334 4.714010 3.512351 2.172933 1.092074 48 H 5.884430 4.246132 2.832740 2.175909 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228294 1.363564 0.000000 19 C 7.738904 6.607507 5.701808 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718310 3.028609 2.501397 3.717469 1.398619 22 C 5.973411 4.403438 3.772190 2.452457 2.418862 23 C 6.320691 5.198003 4.267212 1.434612 2.793556 24 C 5.540451 4.933042 3.762724 2.453572 2.418296 25 C 4.158736 3.753398 2.486607 3.719395 1.397761 26 C 3.869807 6.254687 5.767872 10.308143 6.777413 27 C 4.880028 7.248861 6.573122 10.558012 7.394248 28 C 6.129725 8.535387 7.921597 11.895723 8.771861 29 C 6.575765 8.987851 8.559758 12.934524 9.560396 30 C 5.868085 8.212966 7.964352 12.740879 9.099208 31 C 4.528521 6.854985 6.612101 11.494068 7.768915 32 H 6.749563 7.925268 7.022383 8.811747 7.094503 33 H 5.745167 7.656524 7.228623 11.258709 8.076338 34 H 2.469006 4.220078 3.205844 7.110688 3.805761 35 H 2.119847 4.263610 4.330990 9.801677 5.703157 36 H 3.490552 1.079160 2.204014 6.596952 2.931537 37 H 4.821460 2.743586 2.723885 4.582665 2.157447 38 H 6.860635 5.068828 4.645556 2.670834 3.401869 39 H 6.182480 5.870400 4.631770 2.672966 3.401104 40 H 3.779352 4.020153 2.684685 4.592767 2.146739 41 H 4.903658 7.155059 6.305184 9.805976 6.940218 42 H 7.639347 10.053360 9.635627 13.953619 10.630654 43 H 6.506932 8.764944 8.657309 13.625830 9.867030 44 H 3.398036 5.168748 5.020345 9.876390 6.133976 45 H 2.560503 3.945754 3.543668 8.122126 4.482022 46 H 2.769921 4.798406 4.201918 8.595187 5.103465 47 H 2.685981 4.466589 4.389358 9.435876 5.581493 48 H 3.436686 5.699921 5.408049 10.257099 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406069 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406818 1.384572 0.000000 26 C 8.040893 9.082713 9.042494 7.942163 6.732849 27 C 8.717583 9.627878 9.390124 8.176995 7.091314 28 C 10.097756 11.009899 10.750489 9.516819 8.453506 29 C 10.848410 11.859587 11.726874 10.548816 9.404995 30 C 10.320802 11.430461 11.459398 10.376082 9.145203 31 C 8.966009 10.097965 10.185435 9.152737 7.891731 32 H 7.855151 8.292088 8.021490 7.269471 6.775281 33 H 9.084460 10.038623 10.092044 9.194124 8.147775 34 H 5.126712 6.014286 5.856842 4.743280 3.560554 35 H 6.797672 8.066555 8.396306 7.543778 6.170812 36 H 2.929198 4.245968 5.260065 5.268871 4.273228 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153236 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141725 1.082834 41 H 8.282451 9.078480 8.709070 7.443304 6.458522 42 H 11.925466 12.926084 12.765325 11.567016 10.444376 43 H 11.040928 12.202731 12.315652 11.279325 10.015985 44 H 7.088873 8.242523 8.555218 7.784604 6.554382 45 H 5.413208 6.510713 6.810483 6.097387 4.912143 46 H 6.457255 7.444835 7.323612 6.168217 4.937905 47 H 6.777377 7.933170 8.086305 7.122033 5.809925 48 H 7.837639 8.941634 8.944128 7.835753 6.553175 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656140 5.649869 6.484436 7.252473 7.258304 33 H 3.142416 3.628129 4.034541 4.052587 3.612974 34 H 3.201415 3.615382 4.998363 5.879892 5.637554 35 H 2.759137 4.034340 4.986149 5.041287 4.089302 36 H 7.308593 8.324099 9.605185 10.027066 9.207981 37 H 8.336797 9.153525 10.518909 11.155213 10.503590 38 H 10.057917 10.648534 12.032136 12.851664 12.376140 39 H 8.168918 8.220501 9.508715 10.633709 10.601943 40 H 5.918610 6.161061 7.501591 8.503056 8.335605 41 H 2.144780 1.081310 2.144852 3.400460 3.865765 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728208 3.972059 4.902344 4.956008 4.024035 45 H 3.460244 4.489876 5.708539 6.125555 5.417834 46 H 3.319344 3.650771 4.733188 5.439860 5.223327 47 H 4.010573 4.727221 5.639673 5.964328 5.413314 48 H 2.673693 3.195856 3.932192 4.244268 3.860190 31 32 33 34 35 31 C 0.000000 32 H 6.509064 0.000000 33 H 3.124172 4.158894 0.000000 34 H 4.436717 4.949162 4.921920 0.000000 35 H 2.822884 7.125389 4.809181 3.502662 0.000000 36 H 7.853008 8.730492 8.587262 5.259499 5.208008 37 H 9.127577 8.313477 9.264063 5.654015 6.806360 38 H 11.028561 9.041815 10.877254 7.036089 8.933866 39 H 9.453541 7.322014 9.464208 5.025983 8.083253 40 H 7.140085 6.421721 7.561880 2.777187 5.630809 41 H 3.363076 5.298587 4.172542 3.177012 4.518745 42 H 3.383904 8.037402 4.816958 6.932152 6.048086 43 H 2.131886 8.047833 4.133073 6.555889 4.557085 44 H 2.787662 5.156049 2.701669 3.637422 2.575939 45 H 4.093575 4.586322 3.795187 2.552119 3.022870 46 H 4.244929 7.387765 6.231232 2.675501 3.059591 47 H 4.434742 8.578302 6.847061 3.910601 2.518626 48 H 3.076746 7.890709 5.746377 3.774034 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317752 0.000000 38 H 4.710032 2.458080 0.000000 39 H 6.280586 4.949823 4.294459 0.000000 40 H 4.741463 4.290157 4.949890 2.472456 0.000000 41 H 8.230993 8.829782 10.121363 7.384116 5.482598 42 H 11.088489 12.237605 13.923252 11.611263 9.522330 43 H 9.710546 11.139509 13.116359 11.558392 9.249123 44 H 6.064522 7.097442 9.047478 8.299532 6.114881 45 H 4.854247 5.511514 7.326958 6.669327 4.602962 46 H 5.806717 6.889504 8.470144 6.394051 4.056489 47 H 5.354225 6.961477 8.863277 7.540243 5.150384 48 H 6.693297 8.112039 9.929972 8.103281 5.716627 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461794 5.954661 4.498841 0.000000 45 H 4.572733 7.183111 6.061519 1.771511 0.000000 46 H 3.491739 6.394789 6.057155 4.763916 4.402874 47 H 4.895601 6.878810 5.992312 4.923302 4.823446 48 H 3.557393 5.140406 4.555980 4.423725 4.740258 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307481 0.0724183 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981620140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000029 0.000021 -0.000026 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 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000555 -0.000000628 -0.000000552 2 9 0.000000092 0.000000070 -0.000000165 3 9 0.000000847 0.000000755 0.000000191 4 8 0.000000666 -0.000000145 0.000000118 5 7 -0.000000835 0.000000669 0.000000194 6 7 0.000000335 0.000000082 0.000000548 7 7 -0.000000020 -0.000000239 0.000000471 8 7 -0.000000419 -0.000000027 -0.000000587 9 7 -0.000000497 -0.000000197 -0.000000236 10 6 -0.000000189 0.000000730 0.000001229 11 6 -0.000000964 -0.000000034 0.000000736 12 6 0.000000095 -0.000000260 -0.000000193 13 6 -0.000000708 0.000000302 0.000000427 14 6 0.000000407 0.000000344 -0.000000232 15 6 -0.000000091 -0.000000025 -0.000000326 16 6 0.000000500 -0.000000382 -0.000000092 17 6 -0.000000095 -0.000000249 -0.000000670 18 6 -0.000000027 -0.000000705 -0.000000007 19 6 -0.000000112 -0.000000746 0.000000359 20 6 -0.000000259 -0.000000313 -0.000000533 21 6 -0.000000427 -0.000000756 -0.000000234 22 6 -0.000000860 -0.000000329 -0.000000257 23 6 -0.000000111 -0.000000399 -0.000000174 24 6 -0.000000349 -0.000000062 -0.000000492 25 6 0.000000210 -0.000000139 -0.000000200 26 6 0.000000354 0.000000186 0.000000042 27 6 0.000000573 0.000000320 0.000000257 28 6 0.000000119 0.000000821 0.000000608 29 6 0.000000582 0.000000551 -0.000000044 30 6 0.000000402 0.000000355 0.000000267 31 6 0.000000139 0.000000444 -0.000000046 32 1 -0.000000362 0.000000341 0.000000896 33 1 -0.000000038 0.000000443 0.000000580 34 1 0.000000207 0.000000250 -0.000000108 35 1 0.000000030 -0.000000059 -0.000000181 36 1 -0.000000331 -0.000000659 -0.000000643 37 1 -0.000000398 -0.000000808 -0.000000242 38 1 -0.000000610 -0.000000713 -0.000000142 39 1 0.000000125 -0.000000073 -0.000000079 40 1 0.000000159 -0.000000123 -0.000000014 41 1 0.000000380 0.000000597 0.000000293 42 1 0.000000583 0.000000747 0.000000343 43 1 0.000000281 0.000000385 0.000000136 44 1 -0.000000156 -0.000000098 0.000000033 45 1 -0.000000461 -0.000000264 0.000000082 46 1 0.000000632 0.000000099 -0.000000312 47 1 0.000000601 -0.000000071 -0.000000608 48 1 0.000000555 0.000000009 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000150 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= 2.68D-11 DEPred=-7.67D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.72359976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38573 0.61427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.513862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928306 6.666321 2 9 0 -2.012119 10.806866 2.820637 3 9 0 2.347927 9.408355 -0.072980 4 8 0 1.087466 8.426221 4.446919 5 7 0 1.127604 11.186085 5.097245 6 7 0 2.117654 10.906766 5.974711 7 7 0 2.737404 12.579410 4.591080 8 7 0 -0.487011 7.382606 6.488843 9 7 0 3.761050 4.252749 12.000360 10 6 0 3.055609 11.765463 5.631075 11 6 0 1.519778 12.182389 4.282822 12 6 0 -0.105029 10.428592 5.106132 13 6 0 -0.056465 9.192651 4.168624 14 6 0 -1.346570 8.331808 4.367058 15 6 0 -1.353518 7.107221 3.441436 16 6 0 -1.470717 7.876730 5.798017 17 6 0 -2.190350 7.236031 8.031310 18 6 0 -0.870742 7.019000 7.765154 19 6 0 2.981790 4.723984 11.286736 20 6 0 0.123779 6.437847 8.684457 21 6 0 -0.112248 6.381140 10.061851 22 6 0 0.818502 5.818567 10.917112 23 6 0 2.013399 5.306753 10.403156 24 6 0 2.264213 5.366796 9.030213 25 6 0 1.324722 5.928548 8.182374 26 6 0 0.058023 9.654068 2.719148 27 6 0 1.168255 9.311372 1.951942 28 6 0 1.265859 9.754702 0.644582 29 6 0 0.293963 10.539148 0.050137 30 6 0 -0.818772 10.888939 0.804420 31 6 0 -0.913275 10.444062 2.109442 32 1 0 4.001399 11.812101 6.152020 33 1 0 0.892552 12.581594 3.498843 34 1 0 0.947418 8.008151 5.317030 35 1 0 -2.208146 8.960400 4.132002 36 1 0 -2.740272 7.012009 8.932412 37 1 0 -1.024498 6.795794 10.475524 38 1 0 0.629845 5.780430 11.983611 39 1 0 3.192031 4.971304 8.633552 40 1 0 1.514427 5.970869 7.117128 41 1 0 1.950695 8.702581 2.383672 42 1 0 0.410664 10.865270 -0.976100 43 1 0 -1.614030 11.500579 0.395484 44 1 0 -0.926989 11.085902 4.822171 45 1 0 -0.255347 10.104986 6.135544 46 1 0 -0.463327 6.500789 3.615264 47 1 0 -2.237203 6.493045 3.627214 48 1 0 -1.365126 7.414035 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654694 4.233165 4.794042 0.000000 5 N 5.467655 3.896744 5.601852 2.835734 0.000000 6 N 5.938917 5.197421 6.234808 3.090071 1.352097 7 N 7.652145 5.369763 5.653383 4.471248 2.188382 8 N 2.551974 5.244735 7.429539 2.781647 4.360043 9 N 9.344391 12.670961 13.203891 9.034401 10.132087 10 C 7.221306 5.873614 6.212328 4.052944 2.082753 11 C 6.630914 4.062554 5.230115 3.784523 1.345254 12 C 4.112724 3.000595 5.820746 2.422003 1.446810 13 C 4.043133 2.871818 4.880455 1.404792 2.497626 14 C 2.845480 2.993373 5.875560 2.437175 3.847286 15 C 3.701194 3.808742 5.598842 2.951128 5.053197 16 C 1.736481 4.212316 7.169137 2.944776 4.265464 17 C 1.719293 6.319315 9.539102 5.000849 5.934684 18 C 2.540948 6.332371 8.803704 4.101894 5.336265 19 C 8.190419 11.559213 12.303994 8.004881 9.138192 20 C 3.986012 7.618056 9.511228 4.779023 6.035024 21 C 4.702219 8.696651 10.859617 6.095008 7.019404 22 C 6.074578 9.922119 11.662240 6.981089 7.923171 23 C 6.760692 10.195619 11.255420 6.787135 7.968932 24 C 6.291609 9.297323 9.960389 5.634839 7.115072 25 C 4.977278 7.980020 9.017033 4.499810 6.099064 26 C 5.267766 2.371651 3.619395 2.356385 3.024305 27 C 6.425999 3.620209 2.345494 2.648571 3.661849 28 C 7.587512 4.072764 1.343772 4.031680 4.679121 29 C 7.827360 3.614604 2.347897 4.942247 5.156238 30 C 6.911632 2.344343 3.604156 4.792339 4.722819 31 C 5.598146 1.358265 4.058460 3.679463 3.693610 32 H 7.999964 6.947734 6.874779 4.781481 3.124603 33 H 6.828864 3.470841 4.994545 4.266610 2.134850 34 H 4.147480 4.777409 5.742317 0.975443 3.190617 35 H 2.841471 2.273222 6.216136 3.353442 4.124632 36 H 2.455448 7.230833 10.617408 6.063928 6.862352 37 H 4.426255 8.698355 11.378473 6.592629 7.268567 38 H 6.772886 10.779848 12.707283 8.000709 8.768746 39 H 7.115424 9.743046 9.808346 5.821817 7.442502 40 H 4.917058 7.367715 8.013032 3.652543 5.606071 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859222 4.504276 2.586739 5.984660 6.123924 43 H 7.343913 2.553641 4.504882 5.758809 5.451791 44 H 4.190472 2.293797 6.123867 3.357491 2.075344 45 H 3.522603 3.816739 6.768169 2.733652 2.039459 46 H 4.200998 4.644619 5.473594 2.608428 5.165203 47 H 3.440708 4.394346 6.573727 3.932239 5.958820 48 H 4.593722 3.480187 4.883784 3.354570 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412291 6.403525 0.000000 9 N 9.126069 11.192791 7.630128 0.000000 10 C 1.317273 1.358438 5.700470 9.874529 0.000000 11 C 2.201627 1.317294 5.650809 11.289946 2.085760 12 C 2.433804 3.601489 3.366873 10.030852 3.471661 13 C 3.305591 4.410704 2.974063 10.015595 4.294547 14 C 4.606062 5.896708 2.478266 10.049568 5.724240 15 C 5.736118 6.928360 3.180151 10.371210 6.777473 16 C 4.699866 6.424965 1.299645 8.886714 5.969736 17 C 6.021859 8.041744 2.302619 7.750645 7.334642 18 C 5.220241 7.349260 1.381459 6.858762 6.519160 19 C 8.197019 10.324691 6.490040 1.156965 9.031854 20 C 5.593702 7.829788 2.467054 5.385128 6.804577 21 C 6.492954 8.744621 3.729580 4.826003 7.658853 22 C 7.211442 9.455679 4.874438 3.504825 8.265133 23 C 7.140178 9.337878 5.087540 2.591576 8.097772 24 C 6.328415 8.482430 4.253385 3.507619 7.288580 25 C 5.503197 7.689411 2.874841 4.829183 6.601112 26 C 4.050928 4.386438 4.434772 11.359029 4.682182 27 C 4.430498 4.484122 5.200338 11.544824 4.808398 28 C 5.519337 5.071416 6.546356 12.862782 5.666699 29 C 6.209797 5.545560 7.213225 13.940852 6.346449 30 C 5.945992 5.462863 6.687084 13.797205 6.251058 31 C 4.933653 4.903642 5.360351 12.570280 5.468094 32 H 2.097515 2.150112 6.315037 9.560578 1.080776 33 H 3.230456 2.143937 6.154086 12.242293 3.145044 34 H 3.194364 4.962606 1.955003 8.166179 4.319779 35 H 5.088856 6.145441 3.317595 10.940948 6.150017 36 H 6.893226 8.935774 3.344482 7.700195 8.190628 37 H 6.857880 9.068009 4.065324 5.629713 8.050687 38 H 8.037398 10.262429 5.831536 3.484040 9.058679 39 H 6.591922 8.627372 4.893823 3.489341 7.429272 40 H 5.102164 7.179791 2.528537 5.643156 6.177452 41 H 4.216855 4.530051 4.953501 10.749841 4.598663 42 H 7.157466 6.272598 8.286142 14.944532 7.173622 43 H 6.738387 6.140186 7.440222 14.700193 7.020478 44 H 3.260412 3.963804 4.084823 10.963398 4.120342 45 H 2.509950 4.179079 2.754966 9.207398 3.738196 46 H 5.625041 6.938770 3.005931 9.654475 6.645540 47 H 6.629966 7.919570 3.470362 10.540756 7.734838 48 H 6.094962 6.952545 4.187803 11.337927 6.996772 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892460 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975871 2.527188 1.506703 2.481805 17 C 7.230675 4.806004 4.827232 3.916559 4.667314 18 C 6.670968 4.391131 4.280518 3.673818 4.351482 19 C 10.335381 8.959401 8.936862 8.923735 9.274882 20 C 7.370412 5.364962 5.292843 4.938517 5.488145 21 C 8.349561 6.398521 6.529764 6.144862 6.774794 22 C 9.219752 7.474807 7.595532 7.342148 7.890756 23 C 9.218272 7.666775 7.632427 7.541541 7.939985 24 C 8.339318 6.828873 6.607402 6.601066 6.881242 25 C 7.372590 5.635411 5.354647 5.241002 5.571242 26 C 3.312734 2.514789 1.525448 2.537097 3.000096 27 C 3.714742 3.580272 2.535294 3.621695 3.665543 28 C 4.381201 4.715813 3.805695 4.765106 4.657540 29 C 4.703029 5.072919 4.347159 5.118545 5.098355 30 C 4.386468 4.384755 3.844005 4.416999 4.641249 31 C 3.696635 3.103813 2.557417 3.121889 3.619741 32 H 3.128811 4.457660 5.221268 6.625656 7.626159 33 H 1.080463 2.866002 3.582481 4.881409 5.917506 34 H 4.338369 2.647765 1.931232 2.503913 3.102230 35 H 4.929642 2.743650 2.164489 1.092104 2.154425 36 H 8.154725 5.766972 5.886569 4.952448 5.664184 37 H 8.592921 6.547748 6.816083 6.306855 7.048662 38 H 10.053816 8.333376 8.555015 8.272099 8.869208 39 H 8.586329 7.286652 6.950402 7.077773 7.223727 40 H 6.827613 5.151509 4.641256 4.617600 4.798658 41 H 3.987671 3.823206 2.730369 3.865650 3.818620 42 H 5.533642 6.119655 5.429922 6.168926 6.062169 43 H 5.039544 5.061269 4.689257 5.087833 5.352316 44 H 2.734931 1.090096 2.183881 2.822803 4.232997 45 H 3.301401 1.089498 2.177311 2.731753 4.177415 46 H 6.054660 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832745 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718315 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397762 26 C 3.869807 6.254690 5.767873 10.308137 6.777412 27 C 4.880027 7.248861 6.573121 10.558002 7.394244 28 C 6.129724 8.535387 7.921596 11.895712 8.771856 29 C 6.575766 8.987854 8.559759 12.934516 9.560394 30 C 5.868087 8.212971 7.964355 12.740874 9.099209 31 C 4.528523 6.854991 6.612106 11.494066 7.768917 32 H 6.749557 7.925270 7.022377 8.811715 7.094490 33 H 5.745171 7.656539 7.228629 11.258696 8.076338 34 H 2.469007 4.220080 3.205844 7.110683 3.805759 35 H 2.119847 4.263609 4.330990 9.801677 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821473 2.743575 2.723888 4.582663 2.157449 38 H 6.860641 5.068822 4.645556 2.670835 3.401869 39 H 6.182474 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684688 4.592767 2.146740 41 H 4.903656 7.155056 6.305181 9.805964 6.940211 42 H 7.639348 10.053362 9.635628 13.953610 10.630652 43 H 6.506934 8.764950 8.657313 13.625827 9.867032 44 H 3.398044 5.168768 5.020360 9.876394 6.133987 45 H 2.560502 3.945766 3.543677 8.122131 4.482031 46 H 2.769921 4.798401 4.201919 8.595193 5.103467 47 H 2.685977 4.466573 4.389350 9.435875 5.581486 48 H 3.436686 5.699914 5.408048 10.257105 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082731 9.042490 7.942136 6.732820 27 C 8.717601 9.627891 9.390116 8.176964 7.091281 28 C 10.097774 11.009912 10.750481 9.516787 8.453474 29 C 10.848431 11.859603 11.726868 10.548786 9.404966 30 C 10.320826 11.430480 11.459395 10.376056 9.145177 31 C 8.966035 10.097985 10.185434 9.152712 7.891705 32 H 7.855202 8.292128 8.021463 7.269372 6.775186 33 H 9.084510 10.038662 10.092034 9.194065 8.147715 34 H 5.126732 6.014301 5.856838 4.743252 3.560521 35 H 6.797681 8.066562 8.396306 7.543770 6.170802 36 H 2.929187 4.245964 5.260074 5.268886 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282466 9.078491 8.709059 7.443270 6.458487 42 H 11.925486 12.926099 12.765319 11.566987 10.444347 43 H 11.040953 12.202751 12.315650 11.279301 10.015960 44 H 7.088924 8.242565 8.555224 7.784573 6.554348 45 H 5.413260 6.510755 6.810489 6.097355 4.912104 46 H 6.457248 7.444830 7.323618 6.168233 4.937923 47 H 6.777352 7.933150 8.086303 7.122049 5.809944 48 H 7.837636 8.941632 8.944133 7.835763 6.553185 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656141 5.649868 6.484438 7.252481 7.258313 33 H 3.142414 3.628121 4.034535 4.052588 3.612980 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759140 4.034343 4.986153 5.041292 4.089306 36 H 7.308596 8.324099 9.605185 10.027069 9.207986 37 H 8.336842 9.153564 10.518948 11.155256 10.503637 38 H 10.057948 10.648559 12.032162 12.851693 12.376173 39 H 8.168872 8.220449 9.508663 10.633660 10.601899 40 H 5.918555 6.161002 7.501535 8.503004 8.335557 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728205 3.972055 4.902338 4.956004 4.024031 45 H 3.460244 4.489877 5.708540 6.125555 5.417833 46 H 3.319337 3.650763 4.733179 5.439850 5.223317 47 H 4.010575 4.727224 5.639676 5.964330 5.413316 48 H 2.673697 3.195865 3.932198 4.244269 3.860188 31 32 33 34 35 31 C 0.000000 32 H 6.509070 0.000000 33 H 3.124178 4.158894 0.000000 34 H 4.436717 4.949146 4.921909 0.000000 35 H 2.822887 7.125385 4.809185 3.502663 0.000000 36 H 7.853014 8.730498 8.587279 5.259500 5.208006 37 H 9.127626 8.313583 9.264159 5.654053 6.806380 38 H 11.028594 9.041896 10.877322 7.036114 8.933877 39 H 9.453499 7.321857 9.464109 5.025938 8.083239 40 H 7.140036 6.421562 7.561772 2.777116 5.630792 41 H 3.363076 5.298579 4.172530 3.177009 4.518748 42 H 3.383904 8.037410 4.816959 6.932151 6.048091 43 H 2.131886 8.047844 4.133084 6.555889 4.557088 44 H 2.787659 5.156052 2.701670 3.637422 2.575937 45 H 4.093573 4.586328 3.795188 2.552121 3.022859 46 H 4.244921 7.387756 6.231224 2.675509 3.059592 47 H 4.434743 8.578296 6.847063 3.910605 2.518630 48 H 3.076744 7.890713 5.746380 3.774046 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317719 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829817 10.121385 7.384060 5.482534 42 H 11.088491 12.237647 13.923281 11.611213 9.522279 43 H 9.710552 11.139558 13.116393 11.558349 9.249078 44 H 6.064543 7.097530 9.047541 8.299474 6.114811 45 H 4.854259 5.511602 7.327020 6.669269 4.602883 46 H 5.806711 6.889493 8.470134 6.394074 4.056523 47 H 5.354207 6.961441 8.863247 7.540272 5.150427 48 H 6.693288 8.112034 9.929967 8.103296 5.716647 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461789 5.954657 4.498837 0.000000 45 H 4.572735 7.183111 6.061517 1.771511 0.000000 46 H 3.491734 6.394778 6.057145 4.763913 4.402874 47 H 4.895604 6.878812 5.992313 4.923304 4.823441 48 H 3.557406 5.140407 4.555974 4.423724 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4983873657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000037 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000215 -0.000000535 -0.000000527 2 9 0.000000094 0.000000063 -0.000000067 3 9 0.000000689 0.000000826 0.000000330 4 8 0.000000253 0.000000052 0.000000093 5 7 -0.000000334 0.000000229 0.000000410 6 7 -0.000000245 0.000000151 0.000000555 7 7 -0.000000249 0.000000328 0.000000754 8 7 -0.000000100 -0.000000140 -0.000000237 9 7 -0.000000406 -0.000000325 -0.000000070 10 6 -0.000000365 0.000000308 0.000000750 11 6 -0.000000351 0.000000142 0.000000577 12 6 -0.000000091 -0.000000083 0.000000130 13 6 -0.000000106 0.000000190 0.000000095 14 6 0.000000201 0.000000045 -0.000000266 15 6 0.000000327 0.000000023 -0.000000383 16 6 0.000000189 -0.000000302 -0.000000271 17 6 -0.000000107 -0.000000552 -0.000000536 18 6 -0.000000147 -0.000000437 -0.000000251 19 6 -0.000000255 -0.000000512 0.000000070 20 6 -0.000000217 -0.000000376 -0.000000345 21 6 -0.000000387 -0.000000623 -0.000000332 22 6 -0.000000549 -0.000000510 -0.000000216 23 6 -0.000000313 -0.000000343 -0.000000205 24 6 -0.000000170 -0.000000159 -0.000000255 25 6 -0.000000054 -0.000000172 -0.000000132 26 6 0.000000286 0.000000254 0.000000093 27 6 0.000000404 0.000000463 0.000000230 28 6 0.000000416 0.000000689 0.000000334 29 6 0.000000524 0.000000596 0.000000171 30 6 0.000000357 0.000000395 0.000000139 31 6 0.000000223 0.000000276 0.000000046 32 1 -0.000000446 0.000000330 0.000000874 33 1 -0.000000151 0.000000323 0.000000527 34 1 0.000000107 0.000000151 -0.000000004 35 1 0.000000111 -0.000000105 -0.000000260 36 1 -0.000000306 -0.000000720 -0.000000593 37 1 -0.000000452 -0.000000715 -0.000000343 38 1 -0.000000559 -0.000000693 -0.000000239 39 1 -0.000000009 -0.000000074 -0.000000034 40 1 0.000000074 -0.000000095 -0.000000109 41 1 0.000000391 0.000000544 0.000000240 42 1 0.000000593 0.000000746 0.000000287 43 1 0.000000335 0.000000369 0.000000088 44 1 -0.000000171 -0.000000050 0.000000068 45 1 -0.000000323 -0.000000167 0.000000077 46 1 0.000000493 0.000000124 -0.000000331 47 1 0.000000484 -0.000000068 -0.000000572 48 1 0.000000529 0.000000138 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000363 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 0.000000036 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= -7.46D-11 DEPred=-8.51D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.54770630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96112 0.03888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 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-0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.529275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928289 6.666316 2 9 0 -2.012123 10.806867 2.820633 3 9 0 2.347925 9.408352 -0.072980 4 8 0 1.087461 8.426223 4.446919 5 7 0 1.127605 11.186079 5.097253 6 7 0 2.117641 10.906758 5.974735 7 7 0 2.737426 12.579384 4.591098 8 7 0 -0.487012 7.382612 6.488843 9 7 0 3.761064 4.252769 12.000356 10 6 0 3.055610 11.765444 5.631104 11 6 0 1.519799 12.182373 4.282827 12 6 0 -0.105034 10.428596 5.106128 13 6 0 -0.056470 9.192654 4.168623 14 6 0 -1.346576 8.331812 4.367057 15 6 0 -1.353527 7.107227 3.441433 16 6 0 -1.470720 7.876730 5.798016 17 6 0 -2.190354 7.236017 8.031304 18 6 0 -0.870743 7.018998 7.765152 19 6 0 2.981800 4.723999 11.286732 20 6 0 0.123780 6.437850 8.684454 21 6 0 -0.112245 6.381143 10.061848 22 6 0 0.818507 5.818574 10.917109 23 6 0 2.013406 5.306764 10.403153 24 6 0 2.264219 5.366807 9.030210 25 6 0 1.324725 5.928555 8.182371 26 6 0 0.058019 9.654069 2.719147 27 6 0 1.168252 9.311372 1.951941 28 6 0 1.265857 9.754700 0.644581 29 6 0 0.293961 10.539145 0.050134 30 6 0 -0.818774 10.888937 0.804416 31 6 0 -0.913279 10.444062 2.109439 32 1 0 4.001393 11.812077 6.152062 33 1 0 0.892589 12.581577 3.498836 34 1 0 0.947414 8.008158 5.317032 35 1 0 -2.208151 8.960406 4.132006 36 1 0 -2.740276 7.011987 8.932405 37 1 0 -1.024496 6.795794 10.475521 38 1 0 0.629851 5.780438 11.983608 39 1 0 3.192039 4.971319 8.633548 40 1 0 1.514430 5.970877 7.117124 41 1 0 1.950692 8.702582 2.383673 42 1 0 0.410662 10.865266 -0.976103 43 1 0 -1.614032 11.500577 0.395479 44 1 0 -0.926985 11.085912 4.822157 45 1 0 -0.255365 10.104993 6.135539 46 1 0 -0.463336 6.500795 3.615256 47 1 0 -2.237212 6.493051 3.627214 48 1 0 -1.365140 7.414042 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654695 4.233165 4.794042 0.000000 5 N 5.467664 3.896754 5.601858 2.835728 0.000000 6 N 5.938913 5.197431 6.234830 3.090072 1.352097 7 N 7.652155 5.369784 5.653387 4.471233 2.188382 8 N 2.551974 5.244735 7.429536 2.781643 4.360031 9 N 9.344391 12.670959 13.203880 9.034394 10.132064 10 C 7.221305 5.873630 6.212349 4.052937 2.082753 11 C 6.630930 4.062573 5.230109 3.784508 1.345254 12 C 4.112738 3.000594 5.820745 2.422003 1.446810 13 C 4.043137 2.871818 4.880455 1.404792 2.497626 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701185 3.808737 5.598842 2.951131 5.053197 16 C 1.736481 4.212319 7.169136 2.944774 4.265461 17 C 1.719293 6.319322 9.539101 5.000848 5.934686 18 C 2.540948 6.332374 8.803701 4.101892 5.336257 19 C 8.190419 11.559212 12.303984 8.004876 9.138171 20 C 3.986012 7.618057 9.511223 4.779018 6.035011 21 C 4.702220 8.696652 10.859612 6.095004 7.019390 22 C 6.074579 9.922120 11.662234 6.981084 7.923155 23 C 6.760692 10.195618 11.255412 6.787129 7.968912 24 C 6.291608 9.297322 9.960380 5.634833 7.115052 25 C 4.977277 7.980020 9.017026 4.499805 6.099046 26 C 5.267771 2.371651 3.619395 2.356385 3.024312 27 C 6.426002 3.620209 2.345494 2.648571 3.661853 28 C 7.587515 4.072764 1.343772 4.031680 4.679129 29 C 7.827365 3.614604 2.347897 4.942246 5.156249 30 C 6.911638 2.344343 3.604156 4.792339 4.722831 31 C 5.598154 1.358265 4.058460 3.679462 3.693621 32 H 7.999958 6.947750 6.874809 4.781477 3.124604 33 H 6.828890 3.470865 4.994521 4.266592 2.134850 34 H 4.147481 4.777409 5.742318 0.975443 3.190604 35 H 2.841472 2.273223 6.216140 3.353443 4.124632 36 H 2.455449 7.230842 10.617406 6.063928 6.862357 37 H 4.426256 8.698357 11.378470 6.592625 7.268556 38 H 6.772887 10.779848 12.707276 8.000705 8.768729 39 H 7.115423 9.743044 9.808335 5.821811 7.442481 40 H 4.917057 7.367714 8.013024 3.652537 5.606055 41 H 6.571879 4.508087 2.586707 2.253558 3.769450 42 H 8.859227 4.504276 2.586739 5.984660 6.123936 43 H 7.343920 2.553641 4.504882 5.758809 5.451804 44 H 4.190501 2.293793 6.123856 3.357491 2.075344 45 H 3.522609 3.816730 6.768172 2.733659 2.039459 46 H 4.200991 4.644612 5.473588 2.608430 5.165201 47 H 3.440693 4.394342 6.573728 3.932241 5.958819 48 H 4.593714 3.480178 4.883788 3.354576 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412269 6.403505 0.000000 9 N 9.126035 11.192741 7.630127 0.000000 10 C 1.317273 1.358438 5.700446 9.874478 0.000000 11 C 2.201627 1.317294 5.650796 11.289913 2.085760 12 C 2.433804 3.601489 3.366871 10.030849 3.471661 13 C 3.305594 4.410701 2.974060 10.015591 4.294547 14 C 4.606058 5.896706 2.478266 10.049568 5.724236 15 C 5.736119 6.928357 3.180156 10.371216 6.777472 16 C 4.699854 6.424959 1.299644 8.886713 5.969725 17 C 6.021847 8.041742 2.302619 7.750646 7.334630 18 C 5.220221 7.349245 1.381459 6.858762 6.519137 19 C 8.196986 10.324646 6.490040 1.156965 9.031806 20 C 5.593675 7.829761 2.467054 5.385129 6.804544 21 C 6.492925 8.744594 3.729579 4.826003 7.658818 22 C 7.211410 9.455645 4.874437 3.504826 8.265091 23 C 7.140146 9.337837 5.087540 2.591577 8.097727 24 C 6.328385 8.482388 4.253385 3.507619 7.288536 25 C 5.503169 7.689375 2.874841 4.829183 6.601075 26 C 4.050941 4.386444 4.434769 11.359024 4.682195 27 C 4.430515 4.484123 5.200335 11.544816 4.808412 28 C 5.519358 5.071425 6.546353 12.862772 5.666720 29 C 6.209819 5.545580 7.213223 13.940844 6.346475 30 C 5.946011 5.462887 6.687083 13.797199 6.251082 31 C 4.933667 4.903660 5.360350 12.570275 5.468112 32 H 2.097515 2.150112 6.315010 9.560514 1.080776 33 H 3.230456 2.143937 6.154078 12.242264 3.145044 34 H 3.194351 4.962583 1.955000 8.166173 4.319759 35 H 5.088851 6.145445 3.317595 10.940946 6.150016 36 H 6.893215 8.935775 3.344482 7.700196 8.190618 37 H 6.857851 9.067988 4.065323 5.629714 8.050656 38 H 8.037365 10.262395 5.831535 3.484041 9.058637 39 H 6.591893 8.627325 4.893824 3.489340 7.429227 40 H 5.102141 7.179756 2.528538 5.643156 6.177418 41 H 4.216869 4.530041 4.953497 10.749831 4.598671 42 H 7.157489 6.272620 8.286140 14.944524 7.173650 43 H 6.738405 6.140214 7.440221 14.700188 7.020504 44 H 3.260412 3.963806 4.084832 10.963403 4.120342 45 H 2.509949 4.179081 2.754966 9.207404 3.738196 46 H 5.625041 6.938760 3.005938 9.654484 6.645536 47 H 6.629963 7.919567 3.470366 10.540763 7.734834 48 H 6.094969 6.952548 4.187808 11.337934 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456882 2.975874 2.527188 1.506703 2.481804 17 C 7.230682 4.806015 4.827235 3.916559 4.667310 18 C 6.670961 4.391136 4.280518 3.673818 4.351483 19 C 10.335350 8.959399 8.936858 8.923735 9.274888 20 C 7.370396 5.364963 5.292841 4.938518 5.488149 21 C 8.349546 6.398522 6.529763 6.144861 6.774797 22 C 9.219731 7.474806 7.595529 7.342147 7.890760 23 C 9.218244 7.666774 7.632424 7.541541 7.939991 24 C 8.339288 6.828871 6.607399 6.601067 6.881248 25 C 7.372566 5.635410 5.354644 5.241003 5.571247 26 C 3.312736 2.514788 1.525448 2.537097 3.000094 27 C 3.714735 3.580271 2.535294 3.621696 3.665543 28 C 4.381200 4.715812 3.805695 4.765107 4.657539 29 C 4.703038 5.072918 4.347159 5.118545 5.098352 30 C 4.386484 4.384754 3.844005 4.416998 4.641244 31 C 3.696648 3.103812 2.557417 3.121888 3.619737 32 H 3.128812 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582475 4.881411 5.917503 34 H 4.338349 2.647763 1.931232 2.503916 3.102238 35 H 4.929648 2.743647 2.164489 1.092105 2.154425 36 H 8.154735 5.766985 5.886573 4.952448 5.664178 37 H 8.592912 6.547751 6.816082 6.306855 7.048663 38 H 10.053796 8.333376 8.555013 8.272099 8.869212 39 H 8.586295 7.286649 6.950398 7.077774 7.223734 40 H 6.827588 5.151508 4.641254 4.617601 4.798664 41 H 3.987655 3.823205 2.730369 3.865651 3.818622 42 H 5.533652 6.119654 5.429922 6.168926 6.062166 43 H 5.039565 5.061268 4.689256 5.087832 5.352310 44 H 2.734933 1.090096 2.183880 2.822808 4.232998 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054651 4.216480 2.778104 2.167473 1.091062 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597823 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453573 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254692 5.767873 10.308133 6.777410 27 C 4.880027 7.248861 6.573119 10.557995 7.394240 28 C 6.129724 8.535387 7.921594 11.895705 8.771852 29 C 6.575766 8.987856 8.559759 12.934510 9.560391 30 C 5.868088 8.212975 7.964356 12.740870 9.099208 31 C 4.528525 6.854996 6.612107 11.494062 7.768916 32 H 6.749542 7.925251 7.022348 8.811654 7.094449 33 H 5.745176 7.656554 7.228629 11.258671 8.076329 34 H 2.469006 4.220078 3.205842 7.110678 3.805755 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821472 2.743577 2.723888 4.582664 2.157449 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182473 5.870409 4.631771 2.672967 3.401105 40 H 3.779344 4.020165 2.684688 4.592767 2.146740 41 H 4.903655 7.155055 6.305178 9.805956 6.940206 42 H 7.639348 10.053364 9.635628 13.953603 10.630649 43 H 6.506936 8.764955 8.657315 13.625824 9.867031 44 H 3.398058 5.168793 5.020376 9.876400 6.133999 45 H 2.560501 3.945774 3.543683 8.122138 4.482037 46 H 2.769921 4.798398 4.201922 8.595202 5.103473 47 H 2.685975 4.466565 4.389349 9.435881 5.581488 48 H 3.436685 5.699910 5.408050 10.257112 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082728 9.042486 7.942131 6.732816 27 C 8.717597 9.627886 9.390109 8.176956 7.091275 28 C 10.097770 11.009906 10.750474 9.516780 8.453468 29 C 10.848429 11.859599 11.726863 10.548780 9.404962 30 C 10.320825 11.430478 11.459391 10.376051 9.145173 31 C 8.966035 10.097984 10.185431 9.152709 7.891703 32 H 7.855157 8.292075 8.021407 7.269319 6.775141 33 H 9.084503 10.038649 10.092013 9.194040 8.147696 34 H 5.126727 6.014296 5.856833 4.743247 3.560517 35 H 6.797680 8.066561 8.396305 7.543769 6.170802 36 H 2.929190 4.245965 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282461 9.078484 8.709051 7.443262 6.458480 42 H 11.925484 12.926095 12.765313 11.566980 10.444342 43 H 11.040954 12.202750 12.315647 11.279297 10.015958 44 H 7.088937 8.242575 8.555231 7.784578 6.554355 45 H 5.413265 6.510760 6.810495 6.097362 4.912111 46 H 6.457253 7.444837 7.323626 6.168241 4.937931 47 H 6.777353 7.933153 8.086308 7.122055 5.809949 48 H 7.837639 8.941636 8.944139 7.835770 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252512 7.258341 33 H 3.142408 3.628101 4.034518 4.052584 3.612990 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308600 8.324099 9.605186 10.027072 9.207991 37 H 8.336841 9.153561 10.518946 11.155255 10.503638 38 H 10.057945 10.648554 12.032157 12.851690 12.376171 39 H 8.168866 8.220441 9.508654 10.633652 10.601893 40 H 5.918551 6.160995 7.501528 8.502998 8.335553 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319331 3.650759 4.733172 5.439841 5.223308 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673697 3.195869 3.932199 4.244266 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949127 4.921891 0.000000 35 H 2.822889 7.125383 4.809196 3.502664 0.000000 36 H 7.853020 8.730479 8.587300 5.259499 5.208006 37 H 9.127626 8.313540 9.264159 5.654048 6.806377 38 H 11.028593 9.041842 10.877311 7.036108 8.933875 39 H 9.453494 7.321803 9.464078 5.025934 8.083239 40 H 7.140033 6.421522 7.561750 2.777113 5.630793 41 H 3.363077 5.298593 4.172503 3.177009 4.518751 42 H 3.383904 8.037446 4.816956 6.932152 6.048095 43 H 2.131886 8.047874 4.133102 6.555889 4.557090 44 H 2.787651 5.156052 2.701674 3.637423 2.575940 45 H 4.093569 4.586327 3.795191 2.552126 3.022846 46 H 4.244914 7.387753 6.231212 2.675519 3.059592 47 H 4.434741 8.578291 6.847064 3.910611 2.518631 48 H 3.076739 7.890721 5.746378 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317725 0.000000 38 H 4.710022 2.458077 0.000000 39 H 6.280605 4.949823 4.294459 0.000000 40 H 4.741484 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829813 10.121379 7.384051 5.482527 42 H 11.088494 12.237646 13.923277 11.611205 9.522273 43 H 9.710560 11.139559 13.116392 11.558344 9.249074 44 H 6.064572 7.097546 9.047552 8.299477 6.114816 45 H 4.854268 5.511606 7.327025 6.669277 4.602891 46 H 5.806707 6.889496 8.470141 6.394084 4.056532 47 H 5.354196 6.961440 8.863249 7.540279 5.150433 48 H 6.693282 8.112035 9.929971 8.103304 5.716654 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491732 6.394769 6.057136 4.763915 4.402877 47 H 4.895606 6.878811 5.992310 4.923308 4.823436 48 H 3.557413 5.140404 4.555966 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986052219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 -0.000003 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 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1364 733. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000402 -0.000000445 2 9 0.000000060 0.000000058 -0.000000089 3 9 0.000000643 0.000000851 0.000000363 4 8 0.000000156 0.000000266 0.000000025 5 7 -0.000000251 0.000000126 0.000000451 6 7 -0.000000277 -0.000000015 0.000000528 7 7 -0.000000375 0.000000481 0.000000892 8 7 -0.000000037 -0.000000245 -0.000000350 9 7 -0.000000400 -0.000000434 0.000000014 10 6 -0.000000424 0.000000290 0.000000558 11 6 -0.000000193 0.000000241 0.000000560 12 6 -0.000000161 0.000000053 0.000000156 13 6 0.000000104 0.000000051 0.000000067 14 6 0.000000172 -0.000000062 -0.000000231 15 6 0.000000383 0.000000039 -0.000000388 16 6 0.000000012 -0.000000298 -0.000000315 17 6 -0.000000259 -0.000000560 -0.000000492 18 6 -0.000000161 -0.000000379 -0.000000300 19 6 -0.000000511 -0.000000194 -0.000000293 20 6 -0.000000200 -0.000000363 -0.000000252 21 6 -0.000000351 -0.000000579 -0.000000213 22 6 -0.000000349 -0.000000610 -0.000000287 23 6 -0.000000247 -0.000000453 -0.000000060 24 6 -0.000000130 -0.000000227 0.000000037 25 6 0.000000005 -0.000000239 -0.000000201 26 6 0.000000303 0.000000272 0.000000113 27 6 0.000000397 0.000000475 0.000000186 28 6 0.000000482 0.000000671 0.000000257 29 6 0.000000506 0.000000608 0.000000229 30 6 0.000000365 0.000000411 0.000000119 31 6 0.000000236 0.000000278 -0.000000007 32 1 -0.000000466 0.000000301 0.000000841 33 1 -0.000000191 0.000000298 0.000000559 34 1 0.000000061 0.000000057 0.000000013 35 1 0.000000138 -0.000000147 -0.000000265 36 1 -0.000000296 -0.000000706 -0.000000581 37 1 -0.000000482 -0.000000731 -0.000000375 38 1 -0.000000582 -0.000000714 -0.000000302 39 1 -0.000000046 -0.000000038 -0.000000036 40 1 0.000000067 -0.000000049 -0.000000138 41 1 0.000000390 0.000000514 0.000000248 42 1 0.000000598 0.000000738 0.000000287 43 1 0.000000345 0.000000364 0.000000087 44 1 -0.000000191 -0.000000113 0.000000183 45 1 -0.000000247 -0.000000094 0.000000128 46 1 0.000000480 0.000000122 -0.000000327 47 1 0.000000483 -0.000000066 -0.000000584 48 1 0.000000527 0.000000153 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000362 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 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= 5.91D-12 DEPred=-5.53D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.81880676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 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1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22824 -0.00000 0.00000 0.00001 0.00001 1.22824 D6 -0.88293 0.00000 0.00000 0.00001 0.00001 -0.88293 D7 -2.97945 0.00000 0.00000 0.00001 0.00001 -2.97945 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D12 -3.11111 -0.00000 0.00000 -0.00000 -0.00000 -3.11111 D13 0.03751 0.00000 0.00000 -0.00000 -0.00000 0.03751 D14 -1.57937 0.00000 0.00000 0.00002 0.00002 -1.57935 D15 2.56105 0.00000 0.00000 0.00002 0.00002 2.56107 D16 0.51957 0.00000 0.00000 0.00002 0.00002 0.51958 D17 1.52508 0.00000 0.00000 0.00002 0.00002 1.52510 D18 -0.61768 0.00000 0.00000 0.00002 0.00002 -0.61766 D19 -2.65917 0.00000 0.00000 0.00002 0.00002 -2.65915 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D21 3.13423 -0.00000 0.00000 0.00000 0.00000 3.13423 D22 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D24 0.00293 0.00000 0.00000 0.00000 0.00000 0.00294 D25 3.13718 -0.00000 0.00000 0.00000 0.00000 3.13718 D26 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D28 0.01212 0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14009 0.00000 0.00000 0.00000 0.00000 3.14010 D30 0.90093 0.00000 0.00000 0.00002 0.00002 0.90095 D31 3.01875 0.00000 0.00000 0.00002 0.00002 3.01877 D32 -1.14635 0.00000 0.00000 0.00002 0.00002 -1.14632 D33 3.03098 0.00000 0.00000 0.00002 0.00002 3.03101 D34 -1.13438 0.00000 0.00000 0.00002 0.00002 -1.13436 D35 0.98371 0.00000 0.00000 0.00002 0.00002 0.98373 D36 -1.16157 0.00000 0.00000 0.00002 0.00002 -1.16155 D37 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D38 3.07434 0.00000 0.00000 0.00002 0.00002 3.07436 D39 -1.04379 0.00000 0.00000 0.00001 0.00001 -1.04378 D40 1.08601 0.00000 0.00000 0.00001 0.00001 1.08602 D41 -3.13219 0.00000 0.00000 0.00001 0.00001 -3.13219 D42 3.12548 0.00000 0.00000 0.00001 0.00001 3.12549 D43 -1.02790 0.00000 0.00000 0.00001 0.00001 -1.02790 D44 1.03707 0.00000 0.00000 0.00001 0.00001 1.03708 D45 1.01613 -0.00000 0.00000 0.00001 0.00001 1.01614 D46 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13725 D47 -1.07227 -0.00000 0.00000 0.00001 0.00001 -1.07227 D48 -0.01604 0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D50 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06279 D51 -1.06052 0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 -0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04916 -0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09440 0.00000 0.00000 0.00000 0.00000 3.09440 D56 -1.09614 0.00000 0.00000 0.00000 0.00000 -1.09614 D57 -1.14519 -0.00000 0.00000 0.00000 0.00000 -1.14519 D58 0.95025 -0.00000 0.00000 0.00000 0.00000 0.95025 D59 3.04289 -0.00000 0.00000 0.00000 0.00000 3.04289 D60 3.07542 0.00000 0.00000 0.00000 0.00000 3.07542 D61 -1.11233 0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 0.00000 0.00000 0.00000 0.00000 0.98031 D63 2.37983 -0.00000 0.00000 -0.00002 -0.00002 2.37981 D64 -0.79167 -0.00000 0.00000 -0.00002 -0.00002 -0.79168 D65 -1.75181 -0.00000 0.00000 -0.00002 -0.00002 -1.75184 D66 1.35988 0.00000 0.00000 -0.00002 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0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 0.00000 -0.00000 -0.00000 -3.11642 D88 0.01592 -0.00000 0.00000 -0.00000 -0.00000 0.01592 D89 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D90 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D91 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D92 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D93 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D96 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D97 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.992769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973628 7.928324 6.666329 2 9 0 -2.012116 10.806866 2.820637 3 9 0 2.347931 9.408350 -0.072978 4 8 0 1.087468 8.426218 4.446919 5 7 0 1.127604 11.186090 5.097238 6 7 0 2.117668 10.906769 5.974687 7 7 0 2.737389 12.579429 4.591062 8 7 0 -0.487012 7.382603 6.488845 9 7 0 3.761042 4.252731 12.000360 10 6 0 3.055614 11.765475 5.631045 11 6 0 1.519760 12.182403 4.282817 12 6 0 -0.105025 10.428590 5.106135 13 6 0 -0.056463 9.192650 4.168626 14 6 0 -1.346569 8.331807 4.367060 15 6 0 -1.353516 7.107219 3.441441 16 6 0 -1.470716 7.876733 5.798021 17 6 0 -2.190348 7.236046 8.031317 18 6 0 -0.870743 7.019003 7.765159 19 6 0 2.981784 4.723970 11.286736 20 6 0 0.123777 6.437845 8.684460 21 6 0 -0.112258 6.381119 10.061852 22 6 0 0.818490 5.818542 10.917112 23 6 0 2.013394 5.306743 10.403158 24 6 0 2.264217 5.366806 9.030217 25 6 0 1.324727 5.928561 8.182379 26 6 0 0.058025 9.654067 2.719150 27 6 0 1.168257 9.311369 1.951944 28 6 0 1.265863 9.754699 0.644584 29 6 0 0.293967 10.539145 0.050138 30 6 0 -0.818768 10.888937 0.804421 31 6 0 -0.913272 10.444061 2.109443 32 1 0 4.001410 11.812114 6.151977 33 1 0 0.892521 12.581611 3.498850 34 1 0 0.947419 8.008147 5.317029 35 1 0 -2.208144 8.960400 4.132004 36 1 0 -2.740270 7.012033 8.932422 37 1 0 -1.024514 6.795760 10.475525 38 1 0 0.629826 5.780390 11.983609 39 1 0 3.192041 4.971326 8.633557 40 1 0 1.514439 5.970897 7.117135 41 1 0 1.950697 8.702578 2.383675 42 1 0 0.410669 10.865267 -0.976099 43 1 0 -1.614025 11.500578 0.395484 44 1 0 -0.926990 11.085897 4.822180 45 1 0 -0.255333 10.104982 6.135548 46 1 0 -0.463325 6.500787 3.615271 47 1 0 -2.237202 6.493044 3.627220 48 1 0 -1.365124 7.414030 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898965 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654694 4.233166 4.794040 0.000000 5 N 5.467649 3.896737 5.601846 2.835739 0.000000 6 N 5.938922 5.197416 6.234784 3.090068 1.352097 7 N 7.652138 5.369746 5.653378 4.471261 2.188382 8 N 2.551974 5.244737 7.429541 2.781650 4.360053 9 N 9.344391 12.670965 13.203893 9.034404 10.132105 10 C 7.221308 5.873602 6.212304 4.052948 2.082753 11 C 6.630901 4.062539 5.230122 3.784538 1.345254 12 C 4.112714 3.000598 5.820746 2.422002 1.446810 13 C 4.043129 2.871820 4.880455 1.404792 2.497626 14 C 2.845480 2.993375 5.875560 2.437175 3.847287 15 C 3.701200 3.808745 5.598844 2.951126 5.053198 16 C 1.736481 4.212316 7.169138 2.944777 4.265467 17 C 1.719293 6.319312 9.539102 5.000849 5.934684 18 C 2.540948 6.332372 8.803705 4.101896 5.336272 19 C 8.190420 11.559217 12.303995 8.004884 9.138209 20 C 3.986013 7.618058 9.511230 4.779025 6.035036 21 C 4.702219 8.696660 10.859624 6.095017 7.019430 22 C 6.074578 9.922128 11.662246 6.981097 7.923198 23 C 6.760693 10.195622 11.255422 6.787138 7.968948 24 C 6.291611 9.297320 9.960384 5.634835 7.115074 25 C 4.977280 7.980016 9.017028 4.499805 6.099062 26 C 5.267763 2.371652 3.619395 2.356385 3.024300 27 C 6.425998 3.620209 2.345494 2.648570 3.661844 28 C 7.587511 4.072764 1.343772 4.031679 4.679115 29 C 7.827359 3.614604 2.347897 4.942246 5.156230 30 C 6.911629 2.344343 3.604156 4.792339 4.722811 31 C 5.598143 1.358265 4.058460 3.679462 3.693602 32 H 7.999971 6.947722 6.874746 4.781482 3.124603 33 H 6.828844 3.470823 4.994573 4.266629 2.134850 34 H 4.147480 4.777410 5.742315 0.975443 3.190627 35 H 2.841470 2.273223 6.216136 3.353442 4.124631 36 H 2.455448 7.230828 10.617408 6.063928 6.862349 37 H 4.426254 8.698370 11.378485 6.592643 7.268602 38 H 6.772885 10.779860 12.707292 8.000721 8.768779 39 H 7.115427 9.743039 9.808336 5.821808 7.442496 40 H 4.917062 7.367705 8.013021 3.652527 5.606056 41 H 6.571877 4.508087 2.586707 2.253557 3.769447 42 H 8.859221 4.504276 2.586739 5.984659 6.123916 43 H 7.343909 2.553640 4.504882 5.758809 5.451781 44 H 4.190451 2.293803 6.123874 3.357491 2.075343 45 H 3.522598 3.816747 6.768166 2.733647 2.039459 46 H 4.201004 4.644622 5.473597 2.608426 5.165205 47 H 3.440717 4.394349 6.573730 3.932238 5.958821 48 H 4.593727 3.480191 4.883786 3.354568 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412308 6.403541 0.000000 9 N 9.126096 11.192831 7.630128 0.000000 10 C 1.317273 1.358438 5.700490 9.874569 0.000000 11 C 2.201627 1.317294 5.650820 11.289974 2.085759 12 C 2.433804 3.601489 3.366874 10.030855 3.471661 13 C 3.305587 4.410706 2.974064 10.015597 4.294545 14 C 4.606064 5.896709 2.478265 10.049568 5.724241 15 C 5.736117 6.928363 3.180148 10.371205 6.777473 16 C 4.699875 6.424970 1.299645 8.886714 5.969745 17 C 6.021871 8.041746 2.302619 7.750646 7.334654 18 C 5.220259 7.349275 1.381459 6.858762 6.519180 19 C 8.197046 10.324729 6.490041 1.156965 9.031893 20 C 5.593724 7.829810 2.467054 5.385129 6.804605 21 C 6.492995 8.744660 3.729583 4.826002 7.658900 22 C 7.211482 9.455722 4.874441 3.504825 8.265183 23 C 7.140204 9.337911 5.087541 2.591576 8.097808 24 C 6.328422 8.482448 4.253384 3.507619 7.288597 25 C 5.503200 7.689423 2.874838 4.829183 6.601124 26 C 4.050915 4.386432 4.434773 11.359032 4.682169 27 C 4.430479 4.484120 5.200339 11.544826 4.808381 28 C 5.519315 5.071407 6.546357 12.862784 5.666676 29 C 6.209776 5.545544 7.213227 13.940854 6.346424 30 C 5.945976 5.462844 6.687086 13.797208 6.251036 31 C 4.933641 4.903626 5.360353 12.570283 5.468077 32 H 2.097514 2.150111 6.315060 9.560629 1.080776 33 H 3.230457 2.143937 6.154093 12.242317 3.145043 34 H 3.194371 4.962625 1.955006 8.166182 4.319792 35 H 5.088858 6.145437 3.317596 10.940948 6.150017 36 H 6.893237 8.935773 3.344482 7.700198 8.190639 37 H 6.857932 9.068056 4.065330 5.629712 8.050745 38 H 8.037448 10.262481 5.831539 3.484040 9.058739 39 H 6.591915 8.627382 4.893820 3.489341 7.429277 40 H 5.102147 7.179787 2.528531 5.643156 6.177444 41 H 4.216835 4.530056 4.953502 10.749843 4.598650 42 H 7.157444 6.272580 8.286143 14.944535 7.173594 43 H 6.738371 6.140162 7.440223 14.700196 7.020455 44 H 3.260414 3.963802 4.084818 10.963396 4.120342 45 H 2.509954 4.179080 2.754967 9.207396 3.738198 46 H 5.625038 6.938777 3.005926 9.654468 6.645541 47 H 6.629967 7.919572 3.470357 10.540749 7.734839 48 H 6.094957 6.952545 4.187800 11.337922 6.996767 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381736 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892463 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975869 2.527188 1.506703 2.481805 17 C 7.230671 4.805996 4.827230 3.916559 4.667317 18 C 6.670974 4.391129 4.280518 3.673818 4.351481 19 C 10.335406 8.959404 8.936864 8.923735 9.274877 20 C 7.370426 5.364961 5.292844 4.938517 5.488142 21 C 8.349588 6.398532 6.529772 6.144864 6.774790 22 C 9.219782 7.474817 7.595539 7.342150 7.890751 23 C 9.218294 7.666777 7.632429 7.541541 7.939981 24 C 8.339328 6.828865 6.607398 6.601064 6.881239 25 C 7.372595 5.635400 5.354641 5.240999 5.571240 26 C 3.312734 2.514790 1.525449 2.537097 3.000098 27 C 3.714748 3.580272 2.535293 3.621695 3.665545 28 C 4.381204 4.715813 3.805695 4.765107 4.657542 29 C 4.703024 5.072920 4.347160 5.118546 5.098358 30 C 4.386457 4.384757 3.844005 4.417000 4.641252 31 C 3.696624 3.103814 2.557418 3.121890 3.619744 32 H 3.128811 4.457660 5.221265 6.625658 7.626157 33 H 1.080463 2.866001 3.582489 4.881408 5.917512 34 H 4.338385 2.647765 1.931232 2.503912 3.102226 35 H 4.929636 2.743651 2.164489 1.092104 2.154425 36 H 8.154716 5.766962 5.886566 4.952447 5.664187 37 H 8.592955 6.547768 6.816097 6.306861 7.048658 38 H 10.053852 8.333392 8.555026 8.272103 8.869203 39 H 8.586332 7.286638 6.950393 7.077769 7.223724 40 H 6.827605 5.151487 4.641242 4.617594 4.798658 41 H 3.987684 3.823205 2.730368 3.865650 3.818621 42 H 5.533636 6.119656 5.429922 6.168926 6.062172 43 H 5.039529 5.061271 4.689257 5.087834 5.352319 44 H 2.734927 1.090096 2.183880 2.822798 4.232994 45 H 3.301400 1.089498 2.177310 2.731756 4.177416 46 H 6.054668 4.216479 2.778105 2.167474 1.091062 47 H 6.849334 4.714010 3.512352 2.172934 1.092074 48 H 5.884435 4.246136 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028602 2.501398 3.717469 1.398620 22 C 5.973417 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434612 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869808 6.254688 5.767874 10.308140 6.777413 27 C 4.880028 7.248860 6.573122 10.558004 7.394245 28 C 6.129725 8.535386 7.921596 11.895714 8.771857 29 C 6.575767 8.987853 8.559760 12.934518 9.560395 30 C 5.868088 8.212970 7.964356 12.740877 9.099210 31 C 4.528524 6.854989 6.612106 11.494068 7.768918 32 H 6.749568 7.925288 7.022403 8.811764 7.094525 33 H 5.745168 7.656527 7.228630 11.258717 8.076347 34 H 2.469007 4.220080 3.205847 7.110686 3.805762 35 H 2.119846 4.263608 4.330991 9.801677 5.703157 36 H 3.490550 1.079160 2.204015 6.596963 2.931542 37 H 4.821477 2.743570 2.723888 4.582663 2.157449 38 H 6.860643 5.068820 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631772 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903656 7.155056 6.305181 9.805965 6.940213 42 H 7.639349 10.053361 9.635629 13.953612 10.630653 43 H 6.506934 8.764948 8.657314 13.625830 9.867033 44 H 3.398034 5.168750 5.020349 9.876391 6.133979 45 H 2.560503 3.945760 3.543674 8.122128 4.482028 46 H 2.769921 4.798403 4.201917 8.595187 5.103463 47 H 2.685977 4.466577 4.389348 9.435868 5.581482 48 H 3.436686 5.699916 5.408047 10.257100 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082738 9.042492 7.942132 6.732815 27 C 8.717608 9.627898 9.390117 8.176959 7.091276 28 C 10.097781 11.009918 10.750482 9.516783 8.453469 29 C 10.848438 11.859610 11.726870 10.548782 9.404962 30 C 10.320834 11.430487 11.459397 10.376052 9.145172 31 C 8.966043 10.097993 10.185436 9.152709 7.891700 32 H 7.855259 8.292189 8.021508 7.269395 6.775202 33 H 9.084529 10.038685 10.092052 9.194073 8.147718 34 H 5.126741 6.014309 5.856841 4.743248 3.560515 35 H 6.797685 8.066566 8.396307 7.543768 6.170799 36 H 2.929183 4.245962 5.260076 5.268892 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078497 8.709060 7.443265 6.458481 42 H 11.925493 12.926106 12.765320 11.566982 10.444343 43 H 11.040961 12.202758 12.315652 11.279297 10.015956 44 H 7.088927 8.242568 8.555220 7.784560 6.554333 45 H 5.413270 6.510762 6.810486 6.097341 4.912088 46 H 6.457242 7.444823 7.323612 6.168229 4.937920 47 H 6.777344 7.933141 8.086297 7.122047 5.809944 48 H 7.837633 8.941628 8.944129 7.835760 6.553183 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656125 5.649845 6.484408 7.252450 7.258287 33 H 3.142425 3.628144 4.034557 4.052598 3.612978 34 H 3.201414 3.615378 4.998359 5.879889 5.637553 35 H 2.759139 4.034343 4.986153 5.041292 4.089306 36 H 7.308594 8.324098 9.605184 10.027067 9.207983 37 H 8.336855 9.153577 10.518961 11.155269 10.503651 38 H 10.057958 10.648569 12.032171 12.851704 12.376184 39 H 8.168863 8.220440 9.508654 10.633651 10.601890 40 H 5.918543 6.160989 7.501523 8.502993 8.335546 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728210 3.972060 4.902346 4.956013 4.024040 45 H 3.460244 4.489874 5.708539 6.125556 5.417837 46 H 3.319339 3.650766 4.733182 5.439853 5.223320 47 H 4.010577 4.727226 5.639678 5.964333 5.413320 48 H 2.673700 3.195867 3.932200 4.244273 3.860192 31 32 33 34 35 31 C 0.000000 32 H 6.509051 0.000000 33 H 3.124174 4.158893 0.000000 34 H 4.436717 4.949158 4.921927 0.000000 35 H 2.822887 7.125386 4.809176 3.502663 0.000000 36 H 7.853011 8.730515 8.587262 5.259501 5.208004 37 H 9.127639 8.313651 9.264183 5.654067 6.806387 38 H 11.028605 9.041970 10.877350 7.036125 8.933882 39 H 9.453491 7.321865 9.464114 5.025929 8.083235 40 H 7.140025 6.421555 7.561766 2.777099 5.630787 41 H 3.363077 5.298559 4.172559 3.177007 4.518748 42 H 3.383904 8.037376 4.816969 6.932150 6.048091 43 H 2.131886 8.047818 4.133073 6.555889 4.557088 44 H 2.787667 5.156053 2.701663 3.637421 2.575933 45 H 4.093578 4.586331 3.795185 2.552118 3.022867 46 H 4.244924 7.387756 6.231236 2.675503 3.059592 47 H 4.434746 8.578297 6.847065 3.910601 2.518630 48 H 3.076748 7.890706 5.746388 3.774042 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317706 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741496 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829828 10.121394 7.384051 5.482522 42 H 11.088490 12.237660 13.923291 11.611204 9.522269 43 H 9.710549 11.139571 13.116404 11.558341 9.249067 44 H 6.064522 7.097541 9.047549 8.299457 6.114787 45 H 4.854251 5.511624 7.327034 6.669248 4.602855 46 H 5.806715 6.889487 8.470126 6.394072 4.056524 47 H 5.354212 6.961431 8.863236 7.540272 5.150432 48 H 6.693291 8.112032 9.929963 8.103292 5.716645 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461793 5.954666 4.498846 0.000000 45 H 4.572729 7.183113 6.061523 1.771511 0.000000 46 H 3.491736 6.394781 6.057148 4.763911 4.402872 47 H 4.895605 6.878816 5.992317 4.923300 4.823444 48 H 3.557407 5.140410 4.555979 4.423725 4.740261 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307480 0.0724183 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982385233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000035 0.000002 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 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000180 -0.000000617 -0.000000566 2 9 0.000000157 0.000000035 0.000000022 3 9 0.000000668 0.000000833 0.000000352 4 8 0.000000217 -0.000000010 0.000000170 5 7 -0.000000309 0.000000004 0.000000426 6 7 -0.000000358 0.000000327 0.000000419 7 7 0.000000026 0.000000056 0.000000698 8 7 -0.000000010 -0.000000071 -0.000000178 9 7 -0.000000344 -0.000000309 -0.000000051 10 6 -0.000000302 0.000000485 0.000000914 11 6 -0.000000498 0.000000311 0.000000681 12 6 -0.000000120 -0.000000069 0.000000102 13 6 -0.000000035 0.000000205 -0.000000010 14 6 0.000000141 0.000000026 -0.000000292 15 6 0.000000401 0.000000038 -0.000000374 16 6 0.000000207 -0.000000228 -0.000000299 17 6 -0.000000163 -0.000000588 -0.000000493 18 6 -0.000000155 -0.000000426 -0.000000293 19 6 -0.000000380 -0.000000512 0.000000008 20 6 -0.000000193 -0.000000425 -0.000000319 21 6 -0.000000409 -0.000000573 -0.000000324 22 6 -0.000000449 -0.000000530 -0.000000206 23 6 -0.000000281 -0.000000339 -0.000000192 24 6 -0.000000132 -0.000000197 -0.000000171 25 6 -0.000000146 -0.000000178 -0.000000142 26 6 0.000000173 0.000000287 0.000000097 27 6 0.000000371 0.000000504 0.000000231 28 6 0.000000451 0.000000670 0.000000293 29 6 0.000000528 0.000000599 0.000000201 30 6 0.000000355 0.000000400 0.000000108 31 6 0.000000224 0.000000201 0.000000126 32 1 -0.000000461 0.000000332 0.000000873 33 1 -0.000000200 0.000000308 0.000000451 34 1 0.000000124 0.000000158 0.000000043 35 1 0.000000116 -0.000000096 -0.000000294 36 1 -0.000000290 -0.000000755 -0.000000590 37 1 -0.000000464 -0.000000702 -0.000000376 38 1 -0.000000557 -0.000000694 -0.000000261 39 1 -0.000000035 -0.000000059 -0.000000031 40 1 0.000000053 -0.000000085 -0.000000138 41 1 0.000000386 0.000000543 0.000000213 42 1 0.000000589 0.000000748 0.000000273 43 1 0.000000341 0.000000372 0.000000076 44 1 -0.000000192 -0.000000010 0.000000008 45 1 -0.000000315 -0.000000204 0.000000065 46 1 0.000000466 0.000000124 -0.000000340 47 1 0.000000459 -0.000000066 -0.000000565 48 1 0.000000527 0.000000176 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000366 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 0.000000074 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= 5.50D-11 DEPred=-1.99D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.03406250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38006 0.61994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 0.00000 1.88941 A33 1.92159 0.00000 -0.00000 0.00000 -0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -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 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.888961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973633 7.928303 6.666320 2 9 0 -2.012120 10.806866 2.820635 3 9 0 2.347928 9.408354 -0.072980 4 8 0 1.087464 8.426221 4.446919 5 7 0 1.127604 11.186084 5.097247 6 7 0 2.117653 10.906762 5.974714 7 7 0 2.737408 12.579405 4.591083 8 7 0 -0.487011 7.382607 6.488843 9 7 0 3.761053 4.252753 12.000359 10 6 0 3.055610 11.765458 5.631079 11 6 0 1.519781 12.182387 4.282824 12 6 0 -0.105030 10.428593 5.106131 13 6 0 -0.056466 9.192652 4.168624 14 6 0 -1.346572 8.331809 4.367058 15 6 0 -1.353521 7.107222 3.441435 16 6 0 -1.470717 7.876730 5.798017 17 6 0 -2.190351 7.236028 8.031309 18 6 0 -0.870743 7.019000 7.765154 19 6 0 2.981792 4.723987 11.286735 20 6 0 0.123779 6.437847 8.684457 21 6 0 -0.112248 6.381138 10.061850 22 6 0 0.818502 5.818566 10.917111 23 6 0 2.013400 5.306755 10.403156 24 6 0 2.264215 5.366800 9.030213 25 6 0 1.324724 5.928551 8.182374 26 6 0 0.058022 9.654068 2.719148 27 6 0 1.168255 9.311372 1.951942 28 6 0 1.265860 9.754701 0.644583 29 6 0 0.293963 10.539147 0.050136 30 6 0 -0.818772 10.888938 0.804419 31 6 0 -0.913276 10.444061 2.109441 32 1 0 4.001400 11.812094 6.152025 33 1 0 0.892557 12.581593 3.498844 34 1 0 0.947417 8.008153 5.317031 35 1 0 -2.208147 8.960402 4.132004 36 1 0 -2.740273 7.012005 8.932411 37 1 0 -1.024499 6.795791 10.475523 38 1 0 0.629845 5.780428 11.983610 39 1 0 3.192034 4.971310 8.633552 40 1 0 1.514429 5.970874 7.117128 41 1 0 1.950695 8.702582 2.383673 42 1 0 0.410665 10.865269 -0.976101 43 1 0 -1.614030 11.500578 0.395482 44 1 0 -0.926988 11.085904 4.822167 45 1 0 -0.255351 10.104987 6.135543 46 1 0 -0.463330 6.500790 3.615262 47 1 0 -2.237206 6.493047 3.627215 48 1 0 -1.365131 7.414036 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898972 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654695 4.233165 4.794042 0.000000 5 N 5.467657 3.896746 5.601853 2.835733 0.000000 6 N 5.938917 5.197424 6.234809 3.090070 1.352097 7 N 7.652148 5.369767 5.653383 4.471246 2.188382 8 N 2.551974 5.244735 7.429539 2.781647 4.360041 9 N 9.344391 12.670961 13.203888 9.034399 10.132082 10 C 7.221307 5.873617 6.212329 4.052942 2.082753 11 C 6.630917 4.062558 5.230115 3.784522 1.345254 12 C 4.112727 3.000595 5.820746 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497626 14 C 2.845480 2.993373 5.875560 2.437175 3.847286 15 C 3.701192 3.808741 5.598843 2.951129 5.053197 16 C 1.736481 4.212317 7.169137 2.944775 4.265463 17 C 1.719293 6.319317 9.539102 5.000849 5.934685 18 C 2.540948 6.332372 8.803704 4.101894 5.336264 19 C 8.190419 11.559213 12.303991 8.004880 9.138188 20 C 3.986013 7.618056 9.511227 4.779022 6.035022 21 C 4.702219 8.696652 10.859617 6.095008 7.019403 22 C 6.074579 9.922120 11.662239 6.981089 7.923169 23 C 6.760692 10.195619 11.255418 6.787134 7.968928 24 C 6.291609 9.297323 9.960386 5.634837 7.115066 25 C 4.977278 7.980020 9.017031 4.499808 6.099059 26 C 5.267767 2.371651 3.619395 2.356385 3.024307 27 C 6.426000 3.620209 2.345494 2.648571 3.661849 28 C 7.587513 4.072764 1.343772 4.031680 4.679123 29 C 7.827362 3.614604 2.347897 4.942246 5.156240 30 C 6.911633 2.344343 3.604156 4.792339 4.722822 31 C 5.598148 1.358265 4.058460 3.679462 3.693612 32 H 7.999964 6.947737 6.874781 4.781479 3.124603 33 H 6.828869 3.470847 4.994544 4.266609 2.134850 34 H 4.147481 4.777409 5.742317 0.975443 3.190614 35 H 2.841471 2.273222 6.216138 3.353442 4.124632 36 H 2.455448 7.230835 10.617407 6.063928 6.862353 37 H 4.426255 8.698358 11.378474 6.592630 7.268568 38 H 6.772886 10.779849 12.707282 8.000710 8.768744 39 H 7.115424 9.743045 9.808342 5.821814 7.442495 40 H 4.917058 7.367714 8.013029 3.652539 5.606065 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859224 4.504276 2.586739 5.984660 6.123927 43 H 7.343914 2.553641 4.504882 5.758809 5.451793 44 H 4.190478 2.293797 6.123864 3.357491 2.075344 45 H 3.522604 3.816737 6.768169 2.733654 2.039459 46 H 4.200996 4.644617 5.473593 2.608428 5.165203 47 H 3.440704 4.394345 6.573729 3.932240 5.958820 48 H 4.593720 3.480184 4.883787 3.354572 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412286 6.403521 0.000000 9 N 9.126062 11.192781 7.630127 0.000000 10 C 1.317273 1.358438 5.700465 9.874519 0.000000 11 C 2.201627 1.317294 5.650807 11.289940 2.085760 12 C 2.433804 3.601489 3.366872 10.030851 3.471661 13 C 3.305591 4.410704 2.974062 10.015594 4.294546 14 C 4.606061 5.896707 2.478266 10.049568 5.724238 15 C 5.736118 6.928360 3.180153 10.371212 6.777473 16 C 4.699864 6.424964 1.299645 8.886713 5.969734 17 C 6.021858 8.041744 2.302619 7.750646 7.334641 18 C 5.220238 7.349258 1.381459 6.858762 6.519156 19 C 8.197013 10.324683 6.490040 1.156965 9.031845 20 C 5.593696 7.829783 2.467054 5.385128 6.804571 21 C 6.492951 8.744618 3.729580 4.826003 7.658848 22 C 7.211437 9.455674 4.874438 3.504826 8.265127 23 C 7.140172 9.337870 5.087540 2.591576 8.097763 24 C 6.328407 8.482421 4.253385 3.507619 7.288569 25 C 5.503189 7.689402 2.874841 4.829183 6.601103 26 C 4.050929 4.386439 4.434771 11.359028 4.682184 27 C 4.430499 4.484122 5.200337 11.544822 4.808399 28 C 5.519338 5.071418 6.546355 12.862779 5.666700 29 C 6.209799 5.545564 7.213225 13.940850 6.346452 30 C 5.945995 5.462868 6.687084 13.797203 6.251062 31 C 4.933655 4.903645 5.360351 12.570279 5.468097 32 H 2.097515 2.150111 6.315032 9.560566 1.080776 33 H 3.230456 2.143937 6.154085 12.242288 3.145044 34 H 3.194360 4.962602 1.955003 8.166177 4.319774 35 H 5.088854 6.145442 3.317595 10.940947 6.150017 36 H 6.893225 8.935774 3.344482 7.700196 8.190627 37 H 6.857878 9.068008 4.065325 5.629713 8.050685 38 H 8.037394 10.262425 5.831536 3.484041 9.058674 39 H 6.591912 8.627361 4.893823 3.489341 7.429260 40 H 5.102155 7.179782 2.528536 5.643156 6.177442 41 H 4.216854 4.530048 4.953500 10.749838 4.598662 42 H 7.157469 6.272602 8.286142 14.944530 7.173625 43 H 6.738390 6.140191 7.440222 14.700192 7.020482 44 H 3.260413 3.963804 4.084825 10.963399 4.120342 45 H 2.509952 4.179080 2.754966 9.207400 3.738197 46 H 5.625040 6.938769 3.005933 9.654478 6.645539 47 H 6.629964 7.919570 3.470363 10.540757 7.734837 48 H 6.094963 6.952547 4.187804 11.337929 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892460 3.919367 2.561283 1.535069 0.000000 16 C 5.456883 2.975872 2.527188 1.506703 2.481805 17 C 7.230676 4.806006 4.827233 3.916559 4.667313 18 C 6.670966 4.391132 4.280518 3.673818 4.351483 19 C 10.335375 8.959401 8.936861 8.923735 9.274884 20 C 7.370409 5.364962 5.292842 4.938518 5.488146 21 C 8.349559 6.398522 6.529765 6.144862 6.774795 22 C 9.219749 7.474808 7.595532 7.342148 7.890757 23 C 9.218266 7.666775 7.632426 7.541541 7.939987 24 C 8.339311 6.828872 6.607401 6.601066 6.881244 25 C 7.372584 5.635410 5.354645 5.241002 5.571244 26 C 3.312736 2.514789 1.525448 2.537097 3.000096 27 C 3.714742 3.580272 2.535294 3.621696 3.665544 28 C 4.381202 4.715812 3.805695 4.765107 4.657541 29 C 4.703032 5.072919 4.347159 5.118546 5.098355 30 C 4.386473 4.384755 3.844005 4.416999 4.641248 31 C 3.696638 3.103813 2.557417 3.121889 3.619740 32 H 3.128811 4.457660 5.221267 6.625654 7.626158 33 H 1.080463 2.866001 3.582482 4.881410 5.917508 34 H 4.338365 2.647764 1.931232 2.503914 3.102233 35 H 4.929643 2.743648 2.164489 1.092104 2.154425 36 H 8.154727 5.766974 5.886570 4.952448 5.664183 37 H 8.592922 6.547751 6.816085 6.306856 7.048662 38 H 10.053814 8.333378 8.555016 8.272100 8.869209 39 H 8.586320 7.286650 6.950400 7.077773 7.223729 40 H 6.827606 5.151506 4.641254 4.617600 4.798660 41 H 3.987669 3.823205 2.730369 3.865651 3.818622 42 H 5.533645 6.119655 5.429922 6.168926 6.062169 43 H 5.039549 5.061269 4.689256 5.087833 5.352314 44 H 2.734930 1.090096 2.183880 2.822803 4.232997 45 H 3.301401 1.089498 2.177311 2.731751 4.177414 46 H 6.054660 4.216480 2.778104 2.167473 1.091062 47 H 6.849333 4.714010 3.512352 2.172934 1.092074 48 H 5.884434 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933051 3.762725 2.453572 2.418296 25 C 4.158732 3.753408 2.486608 3.719396 1.397762 26 C 3.869808 6.254690 5.767874 10.308136 6.777412 27 C 4.880027 7.248861 6.573120 10.558001 7.394243 28 C 6.129724 8.535387 7.921595 11.895710 8.771855 29 C 6.575766 8.987855 8.559759 12.934515 9.560393 30 C 5.868088 8.212972 7.964355 12.740873 9.099209 31 C 4.528524 6.854992 6.612106 11.494065 7.768917 32 H 6.749554 7.925268 7.022372 8.811703 7.094482 33 H 5.745172 7.656542 7.228629 11.258691 8.076337 34 H 2.469007 4.220080 3.205844 7.110682 3.805759 35 H 2.119846 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821473 2.743575 2.723888 4.582663 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684688 4.592767 2.146740 41 H 4.903656 7.155056 6.305180 9.805962 6.940210 42 H 7.639348 10.053363 9.635628 13.953608 10.630651 43 H 6.506935 8.764951 8.657314 13.625827 9.867032 44 H 3.398047 5.168774 5.020364 9.876396 6.133989 45 H 2.560502 3.945767 3.543679 8.122133 4.482032 46 H 2.769921 4.798400 4.201920 8.595196 5.103469 47 H 2.685976 4.466571 4.389349 9.435876 5.581486 48 H 3.436686 5.699913 5.408049 10.257107 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082731 9.042489 7.942134 6.732819 27 C 8.717601 9.627891 9.390114 8.176961 7.091279 28 C 10.097774 11.009911 10.750479 9.516785 8.453472 29 C 10.848431 11.859603 11.726867 10.548784 9.404965 30 C 10.320827 11.430480 11.459394 10.376054 9.145175 31 C 8.966036 10.097986 10.185434 9.152711 7.891704 32 H 7.855196 8.292121 8.021452 7.269360 6.775175 33 H 9.084510 10.038661 10.092031 9.194060 8.147711 34 H 5.126732 6.014301 5.856837 4.743250 3.560519 35 H 6.797681 8.066562 8.396306 7.543769 6.170802 36 H 2.929188 4.245964 5.260074 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078490 8.709057 7.443267 6.458484 42 H 11.925486 12.926099 12.765317 11.566984 10.444345 43 H 11.040954 12.202752 12.315649 11.279299 10.015959 44 H 7.088928 8.242568 8.555226 7.784573 6.554349 45 H 5.413263 6.510757 6.810491 6.097356 4.912104 46 H 6.457250 7.444832 7.323620 6.168236 4.937925 47 H 6.777352 7.933150 8.086304 7.122051 5.809946 48 H 7.837637 8.941633 8.944135 7.835766 6.553188 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656142 5.649869 6.484440 7.252484 7.258317 33 H 3.142416 3.628121 4.034536 4.052591 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759140 4.034345 4.986155 5.041293 4.089307 36 H 7.308597 8.324099 9.605185 10.027070 9.207987 37 H 8.336843 9.153565 10.518949 11.155257 10.503639 38 H 10.057948 10.648559 12.032161 12.851693 12.376174 39 H 8.168869 8.220446 9.508660 10.633657 10.601896 40 H 5.918553 6.160999 7.501532 8.503001 8.335555 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728203 3.972052 4.902335 4.956001 4.024029 45 H 3.460244 4.489877 5.708540 6.125555 5.417832 46 H 3.319335 3.650763 4.733177 5.439847 5.223314 47 H 4.010575 4.727225 5.639677 5.964330 5.413316 48 H 2.673698 3.195867 3.932199 4.244269 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509073 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949140 4.921907 0.000000 35 H 2.822888 7.125384 4.809187 3.502664 0.000000 36 H 7.853015 8.730495 8.587282 5.259500 5.208005 37 H 9.127627 8.313579 9.264161 5.654053 6.806380 38 H 11.028595 9.041889 10.877321 7.036113 8.933877 39 H 9.453497 7.321842 9.464102 5.025936 8.083239 40 H 7.140034 6.421549 7.561767 2.777113 5.630792 41 H 3.363077 5.298578 4.172528 3.177009 4.518750 42 H 3.383904 8.037415 4.816962 6.932151 6.048093 43 H 2.131886 8.047849 4.133090 6.555889 4.557089 44 H 2.787657 5.156052 2.701669 3.637422 2.575937 45 H 4.093572 4.586329 3.795188 2.552122 3.022855 46 H 4.244919 7.387755 6.231224 2.675512 3.059592 47 H 4.434743 8.578294 6.847065 3.910607 2.518630 48 H 3.076743 7.890714 5.746383 3.774050 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317720 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829817 10.121384 7.384057 5.482531 42 H 11.088492 12.237649 13.923281 11.611210 9.522276 43 H 9.710554 11.139560 13.116394 11.558347 9.249076 44 H 6.064550 7.097536 9.047545 8.299474 6.114810 45 H 4.854260 5.511606 7.327023 6.669269 4.602882 46 H 5.806711 6.889494 8.470136 6.394078 4.056526 47 H 5.354204 6.961439 8.863247 7.540275 5.150429 48 H 6.693287 8.112034 9.929968 8.103299 5.716649 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461786 5.954654 4.498835 0.000000 45 H 4.572735 7.183111 6.061516 1.771511 0.000000 46 H 3.491735 6.394775 6.057142 4.763913 4.402875 47 H 4.895606 6.878813 5.992313 4.923304 4.823440 48 H 3.557410 5.140407 4.555972 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4984097670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000024 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000139 -0.000000465 -0.000000490 2 9 0.000000085 0.000000054 -0.000000062 3 9 0.000000652 0.000000841 0.000000359 4 8 0.000000192 0.000000170 0.000000063 5 7 -0.000000287 0.000000254 0.000000347 6 7 -0.000000186 0.000000003 0.000000573 7 7 -0.000000455 0.000000353 0.000000826 8 7 -0.000000070 -0.000000233 -0.000000291 9 7 -0.000000475 -0.000000340 -0.000000104 10 6 -0.000000344 0.000000302 0.000000675 11 6 -0.000000225 0.000000306 0.000000529 12 6 -0.000000186 -0.000000055 0.000000132 13 6 0.000000024 0.000000103 0.000000070 14 6 0.000000174 -0.000000032 -0.000000244 15 6 0.000000382 0.000000043 -0.000000382 16 6 0.000000099 -0.000000262 -0.000000295 17 6 -0.000000174 -0.000000529 -0.000000497 18 6 -0.000000129 -0.000000426 -0.000000281 19 6 -0.000000100 -0.000000529 0.000000161 20 6 -0.000000206 -0.000000383 -0.000000296 21 6 -0.000000407 -0.000000608 -0.000000333 22 6 -0.000000640 -0.000000519 -0.000000211 23 6 -0.000000338 -0.000000360 -0.000000203 24 6 -0.000000105 -0.000000143 -0.000000275 25 6 -0.000000092 -0.000000134 -0.000000182 26 6 0.000000254 0.000000282 0.000000105 27 6 0.000000405 0.000000475 0.000000200 28 6 0.000000468 0.000000674 0.000000274 29 6 0.000000500 0.000000604 0.000000216 30 6 0.000000365 0.000000398 0.000000136 31 6 0.000000236 0.000000276 0.000000010 32 1 -0.000000441 0.000000305 0.000000865 33 1 -0.000000163 0.000000288 0.000000589 34 1 0.000000083 0.000000093 0.000000021 35 1 0.000000122 -0.000000123 -0.000000273 36 1 -0.000000295 -0.000000713 -0.000000581 37 1 -0.000000477 -0.000000767 -0.000000367 38 1 -0.000000579 -0.000000760 -0.000000234 39 1 0.000000028 -0.000000035 -0.000000025 40 1 0.000000091 -0.000000033 -0.000000113 41 1 0.000000393 0.000000526 0.000000244 42 1 0.000000596 0.000000740 0.000000286 43 1 0.000000346 0.000000363 0.000000088 44 1 -0.000000184 -0.000000067 0.000000118 45 1 -0.000000280 -0.000000144 0.000000123 46 1 0.000000479 0.000000122 -0.000000333 47 1 0.000000475 -0.000000069 -0.000000575 48 1 0.000000528 0.000000152 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000364 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 0.000000060 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.32D-11 DEPred=-2.89D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.76114587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36812 0.63188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.670590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928291 6.666318 2 9 0 -2.012119 10.806873 2.820635 3 9 0 2.347920 9.408341 -0.072983 4 8 0 1.087459 8.426218 4.446917 5 7 0 1.127612 11.186077 5.097251 6 7 0 2.117654 10.906748 5.974724 7 7 0 2.737436 12.579375 4.591086 8 7 0 -0.487015 7.382616 6.488846 9 7 0 3.761068 4.252778 12.000357 10 6 0 3.055623 11.765432 5.631088 11 6 0 1.519805 12.182370 4.282823 12 6 0 -0.105029 10.428596 5.106129 13 6 0 -0.056470 9.192653 4.168624 14 6 0 -1.346579 8.331816 4.367060 15 6 0 -1.353537 7.107231 3.441436 16 6 0 -1.470722 7.876734 5.798019 17 6 0 -2.190358 7.236017 8.031305 18 6 0 -0.870747 7.018999 7.765154 19 6 0 2.981802 4.724006 11.286734 20 6 0 0.123778 6.437851 8.684456 21 6 0 -0.112266 6.381103 10.061845 22 6 0 0.818488 5.818536 10.917106 23 6 0 2.013407 5.306769 10.403155 24 6 0 2.264238 5.366853 9.030217 25 6 0 1.324743 5.928598 8.182379 26 6 0 0.058018 9.654067 2.719147 27 6 0 1.168249 9.311366 1.951941 28 6 0 1.265854 9.754693 0.644580 29 6 0 0.293960 10.539141 0.050133 30 6 0 -0.818773 10.888938 0.804417 31 6 0 -0.913277 10.444064 2.109440 32 1 0 4.001411 11.812060 6.152038 33 1 0 0.892590 12.581580 3.498839 34 1 0 0.947413 8.008157 5.317032 35 1 0 -2.208152 8.960414 4.132011 36 1 0 -2.740281 7.011988 8.932405 37 1 0 -1.024534 6.795720 10.475517 38 1 0 0.629816 5.780368 11.983601 39 1 0 3.192073 4.971397 8.633559 40 1 0 1.514463 5.970950 7.117136 41 1 0 1.950688 8.702574 2.383672 42 1 0 0.410661 10.865261 -0.976104 43 1 0 -1.614029 11.500580 0.395481 44 1 0 -0.926979 11.085914 4.822159 45 1 0 -0.255358 10.104993 6.135540 46 1 0 -0.463346 6.500797 3.615257 47 1 0 -2.237222 6.493057 3.627221 48 1 0 -1.365153 7.414045 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467671 3.896753 5.601858 2.835730 0.000000 6 N 5.938923 5.197430 6.234821 3.090069 1.352097 7 N 7.652162 5.369780 5.653381 4.471232 2.188382 8 N 2.551974 5.244735 7.429536 2.781644 4.360031 9 N 9.344393 12.670957 13.203876 9.034392 10.132058 10 C 7.221315 5.873627 6.212338 4.052934 2.082754 11 C 6.630935 4.062570 5.230111 3.784511 1.345253 12 C 4.112743 3.000595 5.820745 2.422004 1.446810 13 C 4.043140 2.871819 4.880455 1.404793 2.497626 14 C 2.845479 2.993373 5.875560 2.437176 3.847285 15 C 3.701181 3.808737 5.598842 2.951132 5.053197 16 C 1.736481 4.212320 7.169136 2.944775 4.265462 17 C 1.719293 6.319325 9.539101 5.000850 5.934692 18 C 2.540949 6.332376 8.803701 4.101893 5.336261 19 C 8.190421 11.559211 12.303982 8.004874 9.138166 20 C 3.986013 7.618058 9.511223 4.779019 6.035013 21 C 4.702220 8.696667 10.859624 6.095019 7.019421 22 C 6.074579 9.922131 11.662243 6.981096 7.923179 23 C 6.760694 10.195618 11.255410 6.787129 7.968909 24 C 6.291611 9.297310 9.960365 5.634817 7.115020 25 C 4.977281 7.980007 9.017011 4.499787 6.099013 26 C 5.267772 2.371651 3.619395 2.356385 3.024311 27 C 6.426002 3.620209 2.345494 2.648570 3.661853 28 C 7.587516 4.072764 1.343772 4.031679 4.679128 29 C 7.827366 3.614604 2.347897 4.942246 5.156248 30 C 6.911640 2.344343 3.604156 4.792339 4.722830 31 C 5.598156 1.358265 4.058460 3.679462 3.693620 32 H 7.999969 6.947747 6.874793 4.781472 3.124604 33 H 6.828893 3.470862 4.994531 4.266598 2.134850 34 H 4.147484 4.777410 5.742317 0.975443 3.190604 35 H 2.841472 2.273223 6.216141 3.353443 4.124631 36 H 2.455447 7.230844 10.617406 6.063930 6.862363 37 H 4.426256 8.698385 11.378492 6.592652 7.268612 38 H 6.772886 10.779867 12.707293 8.000723 8.768769 39 H 7.115427 9.743022 9.808309 5.821784 7.442427 40 H 4.917062 7.367690 8.012997 3.652498 5.605991 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859228 4.504276 2.586739 5.984659 6.123935 43 H 7.343922 2.553640 4.504883 5.758808 5.451802 44 H 4.190505 2.293795 6.123858 3.357491 2.075344 45 H 3.522616 3.816732 6.768171 2.733658 2.039460 46 H 4.200987 4.644611 5.473586 2.608429 5.165201 47 H 3.440686 4.394344 6.573730 3.932241 5.958819 48 H 4.593709 3.480178 4.883791 3.354579 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412270 6.403505 0.000000 9 N 9.126028 11.192736 7.630128 0.000000 10 C 1.317273 1.358438 5.700448 9.874472 0.000000 11 C 2.201627 1.317294 5.650796 11.289908 2.085760 12 C 2.433804 3.601489 3.366870 10.030843 3.471661 13 C 3.305591 4.410699 2.974060 10.015588 4.294545 14 C 4.606057 5.896704 2.478266 10.049568 5.724235 15 C 5.736118 6.928356 3.180158 10.371220 6.777470 16 C 4.699857 6.424961 1.299644 8.886714 5.969727 17 C 6.021857 8.041750 2.302618 7.750648 7.334641 18 C 5.220228 7.349250 1.381460 6.858763 6.519144 19 C 8.196982 10.324643 6.490041 1.156965 9.031802 20 C 5.593679 7.829765 2.467054 5.385129 6.804549 21 C 6.492964 8.744632 3.729583 4.826003 7.658859 22 C 7.211441 9.455678 4.874441 3.504826 8.265127 23 C 7.140143 9.337836 5.087540 2.591577 8.097726 24 C 6.328347 8.482351 4.253383 3.507619 7.288496 25 C 5.503129 7.689338 2.874837 4.829183 6.601034 26 C 4.050937 4.386440 4.434769 11.359021 4.682189 27 C 4.430508 4.484118 5.200335 11.544813 4.808404 28 C 5.519350 5.071418 6.546353 12.862769 5.666710 29 C 6.209812 5.545573 7.213223 13.940841 6.346466 30 C 5.946006 5.462880 6.687083 13.797196 6.251075 31 C 4.933664 4.903654 5.360350 12.570273 5.468107 32 H 2.097515 2.150111 6.315011 9.560509 1.080776 33 H 3.230457 2.143937 6.154078 12.242260 3.145044 34 H 3.194348 4.962582 1.955001 8.166171 4.319757 35 H 5.088851 6.145443 3.317594 10.940946 6.150015 36 H 6.893227 8.935784 3.344482 7.700201 8.190631 37 H 6.857918 9.068055 4.065332 5.629713 8.050727 38 H 8.037416 10.262448 5.831539 3.484042 9.058695 39 H 6.591827 8.627260 4.893819 3.489341 7.429156 40 H 5.102064 7.179685 2.528530 5.643155 6.177340 41 H 4.216861 4.530037 4.953497 10.749828 4.598662 42 H 7.157482 6.272612 8.286140 14.944521 7.173641 43 H 6.738401 6.140207 7.440221 14.700186 7.020498 44 H 3.260413 3.963806 4.084829 10.963396 4.120344 45 H 2.509953 4.179082 2.754963 9.207397 3.738199 46 H 5.625038 6.938758 3.005940 9.654489 6.645532 47 H 6.629961 7.919566 3.470366 10.540766 7.734832 48 H 6.094969 6.952547 4.187810 11.337939 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546400 1.563585 0.000000 15 C 5.892458 3.919367 2.561283 1.535069 0.000000 16 C 5.456883 2.975875 2.527189 1.506703 2.481804 17 C 7.230687 4.806019 4.827236 3.916559 4.667307 18 C 6.670964 4.391138 4.280520 3.673819 4.351483 19 C 10.335347 8.959394 8.936856 8.923736 9.274892 20 C 7.370398 5.364963 5.292841 4.938518 5.488150 21 C 8.349578 6.398545 6.529777 6.144867 6.774794 22 C 9.219758 7.474824 7.595540 7.342152 7.890758 23 C 9.218242 7.666770 7.632422 7.541542 7.939994 24 C 8.339257 6.828846 6.607384 6.601063 6.881256 25 C 7.372533 5.635383 5.354627 5.240999 5.571256 26 C 3.312736 2.514789 1.525449 2.537097 3.000094 27 C 3.714737 3.580271 2.535294 3.621696 3.665544 28 C 4.381200 4.715812 3.805695 4.765107 4.657539 29 C 4.703038 5.072919 4.347160 5.118546 5.098352 30 C 4.386482 4.384755 3.844005 4.416998 4.641244 31 C 3.696646 3.103812 2.557418 3.121889 3.619737 32 H 3.128812 4.457661 5.221266 6.625649 7.626155 33 H 1.080463 2.866002 3.582479 4.881412 5.917506 34 H 4.338349 2.647761 1.931232 2.503917 3.102241 35 H 4.929645 2.743646 2.164488 1.092105 2.154426 36 H 8.154740 5.766988 5.886574 4.952447 5.664174 37 H 8.592969 6.547794 6.816109 6.306865 7.048658 38 H 10.053839 8.333405 8.555031 8.272105 8.869207 39 H 8.586240 7.286608 6.950373 7.077767 7.223745 40 H 6.827525 5.151457 4.641220 4.617593 4.798680 41 H 3.987658 3.823205 2.730369 3.865651 3.818624 42 H 5.533651 6.119655 5.429922 6.168926 6.062166 43 H 5.039562 5.061269 4.689256 5.087832 5.352310 44 H 2.734931 1.090096 2.183880 2.822806 4.232997 45 H 3.301403 1.089498 2.177310 2.731746 4.177412 46 H 6.054651 4.216479 2.778102 2.167473 1.091062 47 H 6.849332 4.714009 3.512352 2.172934 1.092074 48 H 5.884435 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473746 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933054 3.762725 2.453573 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308131 6.777410 27 C 4.880027 7.248861 6.573119 10.557993 7.394240 28 C 6.129724 8.535387 7.921594 11.895702 8.771852 29 C 6.575767 8.987857 8.559760 12.934508 9.560391 30 C 5.868089 8.212977 7.964357 12.740868 9.099208 31 C 4.528526 6.854997 6.612109 11.494061 7.768917 32 H 6.749545 7.925264 7.022356 8.811651 7.094455 33 H 5.745177 7.656557 7.228632 11.258667 8.076331 34 H 2.469008 4.220081 3.205844 7.110677 3.805756 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903655 7.155055 6.305178 9.805953 6.940206 42 H 7.639349 10.053365 9.635629 13.953601 10.630649 43 H 6.506936 8.764957 8.657316 13.625822 9.867032 44 H 3.398057 5.168796 5.020376 9.876394 6.133997 45 H 2.560501 3.945778 3.543684 8.122131 4.482036 46 H 2.769921 4.798396 4.201923 8.595208 5.103475 47 H 2.685973 4.466559 4.389346 9.435884 5.581487 48 H 3.436685 5.699907 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082739 9.042485 7.942117 6.732801 27 C 8.717609 9.627896 9.390107 8.176942 7.091260 28 C 10.097782 11.009916 10.750472 9.516765 8.453453 29 C 10.848442 11.859610 11.726862 10.548767 9.404948 30 C 10.320838 11.430489 11.459390 10.376038 9.145160 31 C 8.966048 10.097995 10.185430 9.152695 7.891689 32 H 7.855203 8.292116 8.021406 7.269276 6.775098 33 H 9.084531 10.038673 10.092012 9.194012 8.147667 34 H 5.126741 6.014307 5.856832 4.743233 3.560499 35 H 6.797685 8.066564 8.396305 7.543764 6.170797 36 H 2.929183 4.245963 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078494 8.709049 7.443246 6.458463 42 H 11.925496 12.926106 12.765311 11.566966 10.444328 43 H 11.040967 12.202761 12.315646 11.279284 10.015944 44 H 7.088957 8.242590 8.555226 7.784554 6.554329 45 H 5.413289 6.510778 6.810491 6.097335 4.912081 46 H 6.457251 7.444836 7.323631 6.168253 4.937942 47 H 6.777342 7.933144 8.086310 7.122068 5.809963 48 H 7.837638 8.941636 8.944143 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656149 5.649876 6.484452 7.252500 7.258332 33 H 3.142413 3.628110 4.034527 4.052590 3.612992 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041296 4.089310 36 H 7.308600 8.324100 9.605186 10.027073 9.207992 37 H 8.336867 9.153586 10.518969 11.155279 10.503663 38 H 10.057963 10.648571 12.032174 12.851708 12.376189 39 H 8.168841 8.220415 9.508629 10.633628 10.601870 40 H 5.918521 6.160965 7.501500 8.502972 8.335527 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955995 4.024023 45 H 3.460243 4.489878 5.708541 6.125554 5.417830 46 H 3.319329 3.650756 4.733170 5.439839 5.223306 47 H 4.010575 4.727226 5.639677 5.964330 5.413315 48 H 2.673699 3.195872 3.932202 4.244268 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124190 4.158894 0.000000 34 H 4.436717 4.949123 4.921894 0.000000 35 H 2.822890 7.125381 4.809194 3.502665 0.000000 36 H 7.853021 8.730494 8.587302 5.259502 5.208005 37 H 9.127652 8.313618 9.264210 5.654073 6.806388 38 H 11.028611 9.041907 10.877350 7.036125 8.933881 39 H 9.453471 7.321724 9.464030 5.025909 8.083231 40 H 7.140006 6.421440 7.561695 2.777072 5.630784 41 H 3.363077 5.298580 4.172512 3.177008 4.518752 42 H 3.383904 8.037433 4.816962 6.932151 6.048096 43 H 2.131886 8.047866 4.133102 6.555889 4.557091 44 H 2.787653 5.156054 2.701671 3.637422 2.575938 45 H 4.093570 4.586331 3.795190 2.552124 3.022845 46 H 4.244912 7.387748 6.231215 2.675521 3.059592 47 H 4.434743 8.578288 6.847067 3.910613 2.518633 48 H 3.076739 7.890719 5.746383 3.774060 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317704 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829836 10.121395 7.384024 5.482495 42 H 11.088495 12.237671 13.923295 11.611181 9.522248 43 H 9.710560 11.139585 13.116410 11.558321 9.249050 44 H 6.064574 7.097587 9.047579 8.299438 6.114770 45 H 4.854273 5.511653 7.327055 6.669234 4.602837 46 H 5.806704 6.889491 8.470136 6.394100 4.056553 47 H 5.354189 6.961421 8.863235 7.540300 5.150460 48 H 6.693279 8.112032 9.929969 8.103314 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954648 4.498830 0.000000 45 H 4.572738 7.183111 6.061513 1.771511 0.000000 46 H 3.491731 6.394766 6.057133 4.763913 4.402876 47 H 4.895607 6.878812 5.992312 4.923307 4.823435 48 H 3.557418 5.140405 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986980688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000011 -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 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000000457 -0.000000501 2 9 0.000000076 0.000000049 -0.000000043 3 9 0.000000549 0.000000889 0.000000435 4 8 -0.000000095 0.000000322 0.000000044 5 7 0.000000112 0.000000001 0.000000486 6 7 -0.000000636 0.000000156 0.000000587 7 7 -0.000000590 0.000000699 0.000000808 8 7 0.000000137 -0.000000253 -0.000000054 9 7 -0.000000378 -0.000000435 0.000000033 10 6 -0.000000512 -0.000000051 0.000000531 11 6 0.000000058 0.000000304 0.000000446 12 6 -0.000000223 0.000000122 0.000000376 13 6 0.000000419 0.000000025 -0.000000086 14 6 0.000000103 -0.000000203 -0.000000243 15 6 0.000000605 0.000000054 -0.000000424 16 6 -0.000000158 -0.000000187 -0.000000402 17 6 -0.000000175 -0.000000713 -0.000000429 18 6 -0.000000182 -0.000000294 -0.000000419 19 6 -0.000000373 -0.000000269 -0.000000183 20 6 -0.000000184 -0.000000401 -0.000000205 21 6 -0.000000352 -0.000000500 -0.000000372 22 6 -0.000000330 -0.000000633 -0.000000225 23 6 -0.000000390 -0.000000366 -0.000000171 24 6 -0.000000062 -0.000000227 -0.000000024 25 6 -0.000000208 -0.000000226 -0.000000128 26 6 0.000000270 0.000000307 0.000000103 27 6 0.000000288 0.000000549 0.000000201 28 6 0.000000677 0.000000570 0.000000133 29 6 0.000000458 0.000000638 0.000000315 30 6 0.000000320 0.000000429 0.000000083 31 6 0.000000286 0.000000194 0.000000069 32 1 -0.000000452 0.000000322 0.000000872 33 1 -0.000000187 0.000000196 0.000000541 34 1 0.000000017 0.000000053 0.000000040 35 1 0.000000163 -0.000000148 -0.000000316 36 1 -0.000000291 -0.000000762 -0.000000560 37 1 -0.000000502 -0.000000694 -0.000000418 38 1 -0.000000544 -0.000000713 -0.000000304 39 1 -0.000000082 -0.000000051 -0.000000001 40 1 0.000000026 -0.000000046 -0.000000161 41 1 0.000000390 0.000000504 0.000000218 42 1 0.000000605 0.000000740 0.000000247 43 1 0.000000371 0.000000358 0.000000062 44 1 -0.000000179 -0.000000069 0.000000154 45 1 -0.000000213 -0.000000064 0.000000102 46 1 0.000000404 0.000000139 -0.000000344 47 1 0.000000410 -0.000000075 -0.000000558 48 1 0.000000514 0.000000215 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000372 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 0.000000062 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= 1.46D-11 DEPred=-2.67D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.20348211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68998 0.31002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 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0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 -0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 -0.00000 0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D2 3.11403 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00000 0.00000 -3.11261 D5 1.22823 0.00000 0.00000 0.00000 0.00000 1.22824 D6 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0.00000 0.00000 0.00000 0.00000 0.00294 D25 3.13718 0.00000 0.00000 0.00000 0.00000 3.13718 D26 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D28 0.01212 0.00000 0.00000 0.00000 0.00000 0.01212 D29 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D30 0.90093 0.00000 0.00000 0.00000 0.00001 0.90094 D31 3.01875 -0.00000 0.00000 0.00000 0.00001 3.01876 D32 -1.14634 -0.00000 0.00000 0.00000 0.00001 -1.14634 D33 3.03099 0.00000 0.00000 0.00000 0.00001 3.03099 D34 -1.13438 -0.00000 0.00000 0.00000 0.00001 -1.13437 D35 0.98371 -0.00000 0.00000 0.00000 0.00001 0.98372 D36 -1.16157 0.00000 0.00000 0.00000 0.00001 -1.16156 D37 0.95625 -0.00000 0.00000 0.00000 0.00001 0.95626 D38 3.07434 0.00000 0.00000 0.00000 0.00001 3.07435 D39 -1.04379 -0.00000 0.00000 0.00000 0.00000 -1.04379 D40 1.08601 0.00000 0.00000 0.00000 0.00000 1.08601 D41 -3.13219 -0.00000 0.00000 0.00000 0.00000 -3.13219 D42 3.12548 -0.00000 0.00000 0.00000 0.00000 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-0.01153 0.00000 -0.00000 0.00000 -0.00000 -0.01153 D80 3.11119 -0.00000 -0.00000 0.00000 -0.00000 3.11119 D81 -3.13011 0.00000 0.00000 -0.00000 0.00000 -3.13011 D82 0.00482 -0.00000 0.00000 -0.00000 0.00000 0.00482 D83 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D84 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D85 0.00650 -0.00000 0.00000 0.00000 0.00000 0.00650 D86 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11642 0.00000 0.00000 0.00000 0.00000 -3.11642 D88 0.01592 0.00000 0.00000 -0.00000 0.00000 0.01592 D89 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 D90 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D91 0.00796 0.00000 0.00000 -0.00000 0.00000 0.00796 D92 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D93 3.13981 0.00000 -0.00000 0.00000 -0.00000 3.13981 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D96 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D97 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.390561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973640 7.928293 6.666319 2 9 0 -2.012118 10.806872 2.820636 3 9 0 2.347924 9.408345 -0.072980 4 8 0 1.087459 8.426217 4.446917 5 7 0 1.127610 11.186078 5.097248 6 7 0 2.117657 10.906752 5.974715 7 7 0 2.737423 12.579388 4.591081 8 7 0 -0.487014 7.382612 6.488845 9 7 0 3.761063 4.252772 12.000359 10 6 0 3.055621 11.765441 5.631077 11 6 0 1.519793 12.182376 4.282822 12 6 0 -0.105028 10.428593 5.106132 13 6 0 -0.056469 9.192652 4.168625 14 6 0 -1.346577 8.331813 4.367060 15 6 0 -1.353533 7.107228 3.441435 16 6 0 -1.470722 7.876731 5.798019 17 6 0 -2.190356 7.236019 8.031306 18 6 0 -0.870746 7.018998 7.765154 19 6 0 2.981799 4.724002 11.286735 20 6 0 0.123778 6.437849 8.684457 21 6 0 -0.112261 6.381114 10.061847 22 6 0 0.818492 5.818546 10.917108 23 6 0 2.013405 5.306765 10.403156 24 6 0 2.264231 5.366837 9.030216 25 6 0 1.324736 5.928583 8.182378 26 6 0 0.058020 9.654068 2.719148 27 6 0 1.168251 9.311368 1.951942 28 6 0 1.265857 9.754697 0.644583 29 6 0 0.293963 10.539145 0.050136 30 6 0 -0.818770 10.888940 0.804419 31 6 0 -0.913275 10.444064 2.109441 32 1 0 4.001410 11.812072 6.152023 33 1 0 0.892572 12.581585 3.498842 34 1 0 0.947413 8.008152 5.317031 35 1 0 -2.208151 8.960410 4.132009 36 1 0 -2.740279 7.011992 8.932407 37 1 0 -1.024524 6.795742 10.475519 38 1 0 0.629825 5.780388 11.983605 39 1 0 3.192061 4.971370 8.633558 40 1 0 1.514452 5.970925 7.117134 41 1 0 1.950690 8.702575 2.383673 42 1 0 0.410666 10.865266 -0.976101 43 1 0 -1.614026 11.500583 0.395483 44 1 0 -0.926982 11.085908 4.822168 45 1 0 -0.255351 10.104988 6.135544 46 1 0 -0.463342 6.500794 3.615257 47 1 0 -2.237219 6.493054 3.627218 48 1 0 -1.365147 7.414044 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898981 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233166 4.794040 0.000000 5 N 5.467668 3.896749 5.601853 2.835732 0.000000 6 N 5.938926 5.197427 6.234810 3.090069 1.352097 7 N 7.652159 5.369770 5.653378 4.471241 2.188382 8 N 2.551974 5.244736 7.429537 2.781645 4.360035 9 N 9.344392 12.670958 13.203879 9.034394 10.132065 10 C 7.221316 5.873620 6.212326 4.052938 2.082753 11 C 6.630929 4.062561 5.230110 3.784517 1.345253 12 C 4.112738 3.000597 5.820745 2.422003 1.446810 13 C 4.043138 2.871819 4.880455 1.404792 2.497626 14 C 2.845479 2.993374 5.875561 2.437175 3.847285 15 C 3.701185 3.808739 5.598842 2.951130 5.053197 16 C 1.736481 4.212321 7.169137 2.944775 4.265464 17 C 1.719293 6.319324 9.539101 5.000849 5.934692 18 C 2.540949 6.332376 8.803702 4.101893 5.336263 19 C 8.190421 11.559211 12.303983 8.004875 9.138173 20 C 3.986013 7.618058 9.511223 4.779020 6.035017 21 C 4.702219 8.696662 10.859620 6.095015 7.019416 22 C 6.074579 9.922128 11.662241 6.981093 7.923177 23 C 6.760693 10.195618 11.255411 6.787130 7.968915 24 C 6.291611 9.297314 9.960370 5.634823 7.115035 25 C 4.977280 7.980012 9.017016 4.499793 6.099028 26 C 5.267771 2.371652 3.619395 2.356385 3.024307 27 C 6.426002 3.620209 2.345494 2.648569 3.661849 28 C 7.587515 4.072764 1.343772 4.031679 4.679123 29 C 7.827366 3.614604 2.347897 4.942245 5.156242 30 C 6.911639 2.344343 3.604156 4.792339 4.722824 31 C 5.598155 1.358265 4.058460 3.679462 3.693614 32 H 7.999972 6.947740 6.874778 4.781476 3.124603 33 H 6.828882 3.470850 4.994538 4.266605 2.134850 34 H 4.147482 4.777410 5.742316 0.975443 3.190610 35 H 2.841472 2.273225 6.216140 3.353443 4.124631 36 H 2.455448 7.230843 10.617406 6.063929 6.862362 37 H 4.426255 8.698376 11.378485 6.592644 7.268599 38 H 6.772886 10.779861 12.707288 8.000719 8.768762 39 H 7.115426 9.743030 9.808318 5.821793 7.442448 40 H 4.917061 7.367698 8.013006 3.652511 5.606015 41 H 6.571878 4.508087 2.586707 2.253556 3.769447 42 H 8.859228 4.504276 2.586739 5.984659 6.123928 43 H 7.343922 2.553640 4.504882 5.758808 5.451796 44 H 4.190493 2.293799 6.123863 3.357491 2.075344 45 H 3.522615 3.816738 6.768169 2.733655 2.039459 46 H 4.200991 4.644614 5.473588 2.608428 5.165202 47 H 3.440692 4.394345 6.573729 3.932240 5.958820 48 H 4.593713 3.480181 4.883790 3.354576 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403514 0.000000 9 N 9.126040 11.192756 7.630128 0.000000 10 C 1.317273 1.358438 5.700457 9.874492 0.000000 11 C 2.201627 1.317294 5.650801 11.289920 2.085760 12 C 2.433804 3.601489 3.366869 10.030842 3.471661 13 C 3.305590 4.410701 2.974060 10.015589 4.294544 14 C 4.606060 5.896705 2.478266 10.049568 5.724236 15 C 5.736118 6.928357 3.180157 10.371219 6.777471 16 C 4.699863 6.424964 1.299644 8.886714 5.969732 17 C 6.021863 8.041751 2.302618 7.750647 7.334646 18 C 5.220235 7.349256 1.381460 6.858762 6.519153 19 C 8.196993 10.324660 6.490041 1.156965 9.031820 20 C 5.593688 7.829775 2.467054 5.385129 6.804562 21 C 6.492964 8.744632 3.729582 4.826003 7.658862 22 C 7.211444 9.455681 4.874440 3.504826 8.265133 23 C 7.140154 9.337851 5.087540 2.591577 8.097743 24 C 6.328367 8.482378 4.253383 3.507619 7.288524 25 C 5.503150 7.689363 2.874838 4.829183 6.601061 26 C 4.050931 4.386437 4.434770 11.359023 4.682183 27 C 4.430499 4.484118 5.200335 11.544815 4.808396 28 C 5.519339 5.071414 6.546353 12.862771 5.666699 29 C 6.209802 5.545563 7.213224 13.940843 6.346452 30 C 5.945998 5.462868 6.687084 13.797198 6.251063 31 C 4.933657 4.903646 5.360351 12.570274 5.468097 32 H 2.097514 2.150111 6.315023 9.560534 1.080776 33 H 3.230457 2.143937 6.154080 12.242270 3.145044 34 H 3.194355 4.962594 1.955001 8.166173 4.319767 35 H 5.088853 6.145441 3.317594 10.940946 6.150015 36 H 6.893232 8.935784 3.344482 7.700199 8.190635 37 H 6.857911 9.068044 4.065329 5.629713 8.050721 38 H 8.037413 10.262445 5.831538 3.484041 9.058695 39 H 6.591854 8.627297 4.893820 3.489341 7.429192 40 H 5.102094 7.179721 2.528532 5.643155 6.177376 41 H 4.216854 4.530042 4.953497 10.749830 4.598657 42 H 7.157471 6.272601 8.286141 14.944523 7.173626 43 H 6.738393 6.140193 7.440222 14.700187 7.020484 44 H 3.260413 3.963805 4.084824 10.963391 4.120343 45 H 2.509952 4.179081 2.754963 9.207392 3.738198 46 H 5.625039 6.938763 3.005939 9.654488 6.645535 47 H 6.629963 7.919567 3.470366 10.540766 7.734834 48 H 6.094966 6.952546 4.187809 11.337938 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892458 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975874 2.527189 1.506703 2.481804 17 C 7.230684 4.806014 4.827235 3.916559 4.667310 18 C 6.670966 4.391134 4.280519 3.673819 4.351484 19 C 10.335357 8.959393 8.936857 8.923735 9.274891 20 C 7.370403 5.364960 5.292841 4.938518 5.488150 21 C 8.349573 6.398535 6.529772 6.144865 6.774795 22 C 9.219757 7.474815 7.595537 7.342150 7.890759 23 C 9.218252 7.666768 7.632422 7.541542 7.939993 24 C 8.339276 6.828851 6.607389 6.601064 6.881254 25 C 7.372551 5.635388 5.354632 5.241000 5.571254 26 C 3.312733 2.514789 1.525449 2.537097 3.000095 27 C 3.714737 3.580271 2.535293 3.621696 3.665544 28 C 4.381198 4.715812 3.805695 4.765107 4.657540 29 C 4.703031 5.072920 4.347160 5.118546 5.098353 30 C 4.386473 4.384756 3.844005 4.416999 4.641246 31 C 3.696638 3.103814 2.557418 3.121890 3.619739 32 H 3.128811 4.457660 5.221266 6.625652 7.626156 33 H 1.080463 2.866001 3.582480 4.881409 5.917505 34 H 4.338359 2.647762 1.931232 2.503915 3.102236 35 H 4.929642 2.743647 2.164489 1.092104 2.154425 36 H 8.154737 5.766983 5.886573 4.952447 5.664178 37 H 8.592955 6.547778 6.816100 6.306862 7.048660 38 H 10.053833 8.333393 8.555025 8.272103 8.869209 39 H 8.586267 7.286618 6.950381 7.077769 7.223742 40 H 6.827553 5.151470 4.641231 4.617595 4.798675 41 H 3.987662 3.823204 2.730368 3.865650 3.818622 42 H 5.533644 6.119656 5.429922 6.168926 6.062167 43 H 5.039551 5.061270 4.689257 5.087834 5.352312 44 H 2.734930 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177311 2.731750 4.177414 46 H 6.054654 4.216479 2.778103 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028603 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453573 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308132 6.777410 27 C 4.880027 7.248861 6.573119 10.557994 7.394240 28 C 6.129724 8.535387 7.921594 11.895703 8.771853 29 C 6.575767 8.987857 8.559760 12.934509 9.560392 30 C 5.868090 8.212976 7.964357 12.740869 9.099209 31 C 4.528526 6.854997 6.612108 11.494061 7.768917 32 H 6.749552 7.925272 7.022368 8.811675 7.094471 33 H 5.745174 7.656551 7.228630 11.258675 8.076332 34 H 2.469007 4.220080 3.205844 7.110678 3.805757 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204015 6.596964 2.931542 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670836 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305178 9.805954 6.940206 42 H 7.639349 10.053365 9.635629 13.953602 10.630649 43 H 6.506937 8.764957 8.657316 13.625823 9.867032 44 H 3.398052 5.168785 5.020368 9.876389 6.133989 45 H 2.560503 3.945776 3.543681 8.122126 4.482031 46 H 2.769921 4.798398 4.201923 8.595206 5.103475 47 H 2.685974 4.466564 4.389349 9.435884 5.581489 48 H 3.436685 5.699910 5.408050 10.257115 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082736 9.042485 7.942122 6.732806 27 C 8.717606 9.627894 9.390108 8.176947 7.091265 28 C 10.097779 11.009914 10.750473 9.516770 8.453459 29 C 10.848438 11.859607 11.726862 10.548771 9.404953 30 C 10.320834 11.430486 11.459391 10.376043 9.145164 31 C 8.966044 10.097992 10.185431 9.152700 7.891693 32 H 7.855210 8.292126 8.021428 7.269309 6.775128 33 H 9.084524 10.038669 10.092018 9.194028 8.147682 34 H 5.126738 6.014305 5.856833 4.743238 3.560505 35 H 6.797683 8.066563 8.396305 7.543766 6.170798 36 H 2.929184 4.245963 5.260077 5.268892 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078491 8.709050 7.443252 6.458469 42 H 11.925493 12.926103 12.765312 11.566971 10.444333 43 H 11.040963 12.202757 12.315647 11.279288 10.015949 44 H 7.088942 8.242578 8.555221 7.784555 6.554331 45 H 5.413277 6.510767 6.810485 6.097336 4.912083 46 H 6.457252 7.444836 7.323629 6.168249 4.937939 47 H 6.777347 7.933148 8.086311 7.122065 5.809960 48 H 7.837638 8.941636 8.944141 7.835775 6.553197 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656141 5.649866 6.484439 7.252485 7.258318 33 H 3.142413 3.628115 4.034531 4.052588 3.612984 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308600 8.324099 9.605186 10.027072 9.207992 37 H 8.336859 9.153578 10.518962 11.155272 10.503655 38 H 10.057957 10.648566 12.032169 12.851702 12.376184 39 H 8.168850 8.220424 9.508638 10.633636 10.601878 40 H 5.918531 6.160975 7.501509 8.502981 8.335536 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728202 3.972051 4.902335 4.956001 4.024029 45 H 3.460244 4.489877 5.708540 6.125555 5.417833 46 H 3.319332 3.650758 4.733172 5.439842 5.223310 47 H 4.010575 4.727225 5.639677 5.964331 5.413317 48 H 2.673699 3.195870 3.932201 4.244269 3.860184 31 32 33 34 35 31 C 0.000000 32 H 6.509074 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949134 4.921901 0.000000 35 H 2.822891 7.125382 4.809188 3.502664 0.000000 36 H 7.853020 8.730503 8.587294 5.259501 5.208005 37 H 9.127644 8.313615 9.264193 5.654067 6.806385 38 H 11.028605 9.041910 10.877340 7.036121 8.933879 39 H 9.453479 7.321766 9.464055 5.025917 8.083234 40 H 7.140015 6.421479 7.561719 2.777084 5.630787 41 H 3.363077 5.298574 4.172521 3.177007 4.518751 42 H 3.383904 8.037415 4.816959 6.932150 6.048096 43 H 2.131886 8.047851 4.133091 6.555889 4.557092 44 H 2.787658 5.156053 2.701670 3.637421 2.575937 45 H 4.093573 4.586330 3.795189 2.552122 3.022852 46 H 4.244915 7.387751 6.231218 2.675516 3.059592 47 H 4.434744 8.578291 6.847064 3.910609 2.518632 48 H 3.076741 7.890715 5.746380 3.774055 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829829 10.121390 7.384033 5.482505 42 H 11.088495 12.237663 13.923290 11.611189 9.522257 43 H 9.710560 11.139577 13.116404 11.558329 9.249058 44 H 6.064562 7.097565 9.047562 8.299445 6.114779 45 H 4.854270 5.511635 7.327040 6.669239 4.602847 46 H 5.806707 6.889492 8.470138 6.394095 4.056546 47 H 5.354195 6.961428 8.863241 7.540294 5.150453 48 H 6.693282 8.112033 9.929970 8.103311 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461785 5.954654 4.498836 0.000000 45 H 4.572735 7.183112 6.061517 1.771511 0.000000 46 H 3.491731 6.394770 6.057137 4.763913 4.402876 47 H 4.895606 6.878813 5.992313 4.923305 4.823439 48 H 3.557414 5.140406 4.555968 4.423723 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986736596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000006 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 3.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3066 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2443 2176. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 -0.000000553 -0.000000519 2 9 0.000000138 0.000000026 0.000000017 3 9 0.000000615 0.000000856 0.000000387 4 8 0.000000101 0.000000180 0.000000145 5 7 -0.000000287 -0.000000088 0.000000383 6 7 -0.000000401 0.000000269 0.000000358 7 7 -0.000000115 0.000000088 0.000000646 8 7 0.000000026 -0.000000145 -0.000000270 9 7 -0.000000390 -0.000000353 -0.000000041 10 6 -0.000000329 0.000000481 0.000000938 11 6 -0.000000314 0.000000426 0.000000749 12 6 -0.000000158 0.000000020 0.000000155 13 6 0.000000191 0.000000066 -0.000000010 14 6 0.000000130 -0.000000081 -0.000000256 15 6 0.000000478 0.000000057 -0.000000384 16 6 0.000000051 -0.000000196 -0.000000274 17 6 -0.000000319 -0.000000576 -0.000000435 18 6 -0.000000144 -0.000000362 -0.000000451 19 6 -0.000000441 -0.000000356 -0.000000142 20 6 -0.000000185 -0.000000428 -0.000000177 21 6 -0.000000373 -0.000000580 -0.000000236 22 6 -0.000000349 -0.000000621 -0.000000278 23 6 -0.000000314 -0.000000372 -0.000000109 24 6 -0.000000075 -0.000000208 0.000000014 25 6 -0.000000076 -0.000000206 -0.000000206 26 6 0.000000147 0.000000318 0.000000088 27 6 0.000000375 0.000000517 0.000000176 28 6 0.000000526 0.000000646 0.000000226 29 6 0.000000491 0.000000611 0.000000255 30 6 0.000000375 0.000000402 0.000000087 31 6 0.000000238 0.000000201 0.000000081 32 1 -0.000000466 0.000000321 0.000000849 33 1 -0.000000216 0.000000264 0.000000485 34 1 0.000000088 0.000000088 0.000000055 35 1 0.000000126 -0.000000117 -0.000000314 36 1 -0.000000289 -0.000000756 -0.000000573 37 1 -0.000000498 -0.000000735 -0.000000410 38 1 -0.000000572 -0.000000736 -0.000000309 39 1 -0.000000042 -0.000000016 -0.000000022 40 1 0.000000053 -0.000000026 -0.000000162 41 1 0.000000384 0.000000528 0.000000223 42 1 0.000000597 0.000000739 0.000000273 43 1 0.000000353 0.000000364 0.000000077 44 1 -0.000000225 -0.000000043 0.000000083 45 1 -0.000000260 -0.000000149 0.000000082 46 1 0.000000444 0.000000126 -0.000000344 47 1 0.000000443 -0.000000075 -0.000000568 48 1 0.000000525 0.000000187 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000938 RMS 0.000000365 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 0.000000064 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= -3.14D-11 DEPred=-6.39D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.00344245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.655534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973653 7.928276 6.666316 2 9 0 -2.012118 10.806883 2.820633 3 9 0 2.347911 9.408323 -0.072985 4 8 0 1.087450 8.426216 4.446916 5 7 0 1.127623 11.186068 5.097254 6 7 0 2.117656 10.906734 5.974735 7 7 0 2.737471 12.579336 4.591083 8 7 0 -0.487020 7.382628 6.488850 9 7 0 3.761086 4.252810 12.000355 10 6 0 3.055640 11.765400 5.631097 11 6 0 1.519835 12.182346 4.282818 12 6 0 -0.105026 10.428601 5.106127 13 6 0 -0.056476 9.192656 4.168624 14 6 0 -1.346588 8.331827 4.367065 15 6 0 -1.353559 7.107243 3.441438 16 6 0 -1.470730 7.876740 5.798023 17 6 0 -2.190367 7.236002 8.031302 18 6 0 -0.870752 7.018998 7.765154 19 6 0 2.981816 4.724032 11.286732 20 6 0 0.123776 6.437855 8.684456 21 6 0 -0.112291 6.381054 10.061839 22 6 0 0.818468 5.818494 10.917099 23 6 0 2.013415 5.306787 10.403154 24 6 0 2.264269 5.366923 9.030223 25 6 0 1.324769 5.928661 8.182385 26 6 0 0.058014 9.654067 2.719147 27 6 0 1.168242 9.311358 1.951940 28 6 0 1.265848 9.754683 0.644579 29 6 0 0.293957 10.539135 0.050131 30 6 0 -0.818773 10.888938 0.804415 31 6 0 -0.913278 10.444067 2.109438 32 1 0 4.001425 11.812020 6.152052 33 1 0 0.892632 12.581558 3.498825 34 1 0 0.947406 8.008160 5.317034 35 1 0 -2.208159 8.960431 4.132022 36 1 0 -2.740292 7.011964 8.932399 37 1 0 -1.024581 6.795622 10.475509 38 1 0 0.629778 5.780285 11.983590 39 1 0 3.192126 4.971514 8.633569 40 1 0 1.514508 5.971052 7.117147 41 1 0 1.950678 8.702564 2.383672 42 1 0 0.410660 10.865252 -0.976108 43 1 0 -1.614026 11.500584 0.395478 44 1 0 -0.926968 11.085926 4.822152 45 1 0 -0.255365 10.105001 6.135539 46 1 0 -0.463368 6.500806 3.615251 47 1 0 -2.237245 6.493072 3.627229 48 1 0 -1.365182 7.414059 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899000 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654701 4.233167 4.794039 0.000000 5 N 5.467690 3.896762 5.601862 2.835725 0.000000 6 N 5.938933 5.197439 6.234836 3.090069 1.352097 7 N 7.652182 5.369793 5.653372 4.471215 2.188382 8 N 2.551974 5.244737 7.429532 2.781640 4.360019 9 N 9.344396 12.670953 13.203860 9.034383 10.132028 10 C 7.221328 5.873639 6.212346 4.052926 2.082754 11 C 6.630959 4.062583 5.230099 3.784495 1.345253 12 C 4.112765 3.000597 5.820745 2.422004 1.446810 13 C 4.043148 2.871820 4.880455 1.404793 2.497626 14 C 2.845479 2.993374 5.875561 2.437176 3.847284 15 C 3.701167 3.808731 5.598841 2.951136 5.053197 16 C 1.736482 4.212326 7.169135 2.944774 4.265462 17 C 1.719293 6.319338 9.539099 5.000851 5.934705 18 C 2.540950 6.332384 8.803698 4.101893 5.336260 19 C 8.190424 11.559208 12.303967 8.004865 9.138139 20 C 3.986015 7.618062 9.511216 4.779016 6.035003 21 C 4.702220 8.696688 10.859632 6.095033 7.019449 22 C 6.074580 9.922147 11.662248 6.981105 7.923196 23 C 6.760697 10.195617 11.255398 6.787122 7.968887 24 C 6.291615 9.297293 9.960336 5.634791 7.114960 25 C 4.977284 7.979991 9.016984 4.499758 6.098953 26 C 5.267780 2.371652 3.619395 2.356384 3.024316 27 C 6.426006 3.620209 2.345494 2.648568 3.661856 28 C 7.587519 4.072763 1.343773 4.031677 4.679133 29 C 7.827373 3.614604 2.347897 4.942245 5.156256 30 C 6.911651 2.344343 3.604156 4.792338 4.722839 31 C 5.598168 1.358265 4.058460 3.679462 3.693627 32 H 7.999978 6.947759 6.874806 4.781465 3.124604 33 H 6.828923 3.470877 4.994506 4.266580 2.134851 34 H 4.147487 4.777411 5.742315 0.975443 3.190593 35 H 2.841474 2.273226 6.216146 3.353444 4.124630 36 H 2.455446 7.230859 10.617404 6.063932 6.862379 37 H 4.426255 8.698423 11.378516 6.592681 7.268675 38 H 6.772886 10.779892 12.707306 8.000741 8.768807 39 H 7.115431 9.742993 9.808264 5.821742 7.442337 40 H 4.917069 7.367658 8.012952 3.652443 5.605894 41 H 6.571879 4.508087 2.586707 2.253555 3.769448 42 H 8.859235 4.504276 2.586739 5.984658 6.123943 43 H 7.343935 2.553639 4.504883 5.758808 5.451812 44 H 4.190539 2.293795 6.123852 3.357491 2.075344 45 H 3.522634 3.816729 6.768174 2.733664 2.039460 46 H 4.200976 4.644604 5.473575 2.608430 5.165198 47 H 3.440663 4.394343 6.573730 3.932242 5.958819 48 H 4.593696 3.480169 4.883796 3.354588 5.267666 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412253 6.403487 0.000000 9 N 9.125988 11.192682 7.630128 0.000000 10 C 1.317273 1.358438 5.700427 9.874417 0.000000 11 C 2.201627 1.317295 5.650782 11.289868 2.085760 12 C 2.433805 3.601489 3.366867 10.030831 3.471661 13 C 3.305594 4.410693 2.974057 10.015581 4.294543 14 C 4.606055 5.896699 2.478267 10.049569 5.724231 15 C 5.736119 6.928348 3.180164 10.371231 6.777468 16 C 4.699852 6.424957 1.299644 8.886714 5.969721 17 C 6.021860 8.041761 2.302618 7.750652 7.334645 18 C 5.220218 7.349243 1.381460 6.858764 6.519133 19 C 8.196944 10.324594 6.490041 1.156965 9.031751 20 C 5.593659 7.829745 2.467054 5.385130 6.804525 21 C 6.492986 8.744657 3.729588 4.826003 7.658880 22 C 7.211452 9.455689 4.874444 3.504826 8.265135 23 C 7.140110 9.337795 5.087541 2.591576 8.097682 24 C 6.328270 8.482263 4.253379 3.507619 7.288404 25 C 5.503053 7.689256 2.874832 4.829183 6.600947 26 C 4.050946 4.386438 4.434767 11.359012 4.682195 27 C 4.430519 4.484109 5.200331 11.544799 4.808408 28 C 5.519363 5.071414 6.546350 12.862755 5.666719 29 C 6.209827 5.545578 7.213221 13.940829 6.346480 30 C 5.946019 5.462890 6.687082 13.797187 6.251089 31 C 4.933675 4.903662 5.360350 12.570265 5.468118 32 H 2.097515 2.150111 6.314989 9.560442 1.080776 33 H 3.230457 2.143936 6.154069 12.242225 3.145044 34 H 3.194337 4.962559 1.954998 8.166163 4.319739 35 H 5.088847 6.145443 3.317593 10.940944 6.150013 36 H 6.893233 8.935801 3.344482 7.700208 8.190639 37 H 6.857978 9.068123 4.065341 5.629712 8.050790 38 H 8.037449 10.262487 5.831544 3.484042 9.058729 39 H 6.591716 8.627130 4.893813 3.489341 7.429021 40 H 5.101946 7.179559 2.528521 5.643154 6.177209 41 H 4.216869 4.530019 4.953492 10.749813 4.598660 42 H 7.157498 6.272619 8.286138 14.944508 7.173656 43 H 6.738414 6.140223 7.440221 14.700178 7.020514 44 H 3.260413 3.963809 4.084833 10.963390 4.120345 45 H 2.509953 4.179084 2.754961 9.207393 3.738200 46 H 5.625038 6.938743 3.005951 9.654505 6.645525 47 H 6.629959 7.919560 3.470370 10.540777 7.734828 48 H 6.094977 6.952545 4.187817 11.337952 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546400 1.563584 0.000000 15 C 5.892452 3.919368 2.561283 1.535070 0.000000 16 C 5.456883 2.975880 2.527190 1.506704 2.481803 17 C 7.230702 4.806036 4.827242 3.916558 4.667299 18 C 6.670963 4.391145 4.280522 3.673820 4.351484 19 C 10.335311 8.959385 8.936850 8.923736 9.274903 20 C 7.370385 5.364964 5.292840 4.938519 5.488155 21 C 8.349606 6.398576 6.529794 6.144873 6.774793 22 C 9.219773 7.474846 7.595552 7.342157 7.890760 23 C 9.218213 7.666764 7.632417 7.541543 7.940003 24 C 8.339186 6.828811 6.607362 6.601060 6.881273 25 C 7.372466 5.635347 5.354603 5.240994 5.571272 26 C 3.312731 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580271 2.535294 3.621696 3.665543 28 C 4.381192 4.715812 3.805695 4.765107 4.657537 29 C 4.703038 5.072919 4.347160 5.118546 5.098348 30 C 4.386488 4.384755 3.844005 4.416999 4.641239 31 C 3.696652 3.103813 2.557418 3.121889 3.619733 32 H 3.128812 4.457661 5.221265 6.625645 7.626153 33 H 1.080463 2.866002 3.582471 4.881410 5.917499 34 H 4.338330 2.647759 1.931231 2.503919 3.102249 35 H 4.929647 2.743643 2.164488 1.092105 2.154426 36 H 8.154761 5.767008 5.886580 4.952446 5.664164 37 H 8.593036 6.547853 6.816142 6.306877 7.048652 38 H 10.053879 8.333443 8.555051 8.272112 8.869205 39 H 8.586134 7.286553 6.950337 7.077760 7.223768 40 H 6.827417 5.151391 4.641175 4.617584 4.798706 41 H 3.987639 3.823204 2.730368 3.865651 3.818625 42 H 5.533652 6.119655 5.429923 6.168926 6.062162 43 H 5.039573 5.061269 4.689257 5.087833 5.352304 44 H 2.734934 1.090096 2.183879 2.822809 4.232998 45 H 3.301404 1.089498 2.177311 2.731742 4.177411 46 H 6.054638 4.216479 2.778100 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172935 1.092074 48 H 5.884432 4.246137 2.832752 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607518 5.701812 0.000000 20 C 3.597824 2.533556 1.473747 4.228170 0.000000 21 C 4.718322 3.028600 2.501399 3.717470 1.398620 22 C 5.973420 4.403435 3.772192 2.452458 2.418863 23 C 6.320693 5.198013 4.267216 1.434613 2.793560 24 C 5.540444 4.933060 3.762726 2.453573 2.418297 25 C 4.158727 3.753418 2.486610 3.719396 1.397762 26 C 3.869809 6.254698 5.767876 10.308123 6.777408 27 C 4.880026 7.248862 6.573118 10.557981 7.394235 28 C 6.129723 8.535388 7.921593 11.895690 8.771847 29 C 6.575768 8.987861 8.559761 12.934498 9.560389 30 C 5.868092 8.212984 7.964360 12.740861 9.099208 31 C 4.528529 6.855006 6.612113 11.494055 7.768917 32 H 6.749536 7.925263 7.022340 8.811590 7.094426 33 H 5.745181 7.656579 7.228635 11.258637 8.076323 34 H 2.469008 4.220082 3.205843 7.110669 3.805753 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204016 6.596972 2.931546 37 H 4.821488 2.743563 2.723891 4.582662 2.157450 38 H 6.860648 5.068817 4.645557 2.670836 3.401870 39 H 6.182466 5.870423 4.631772 2.672968 3.401105 40 H 3.779336 4.020183 2.684692 4.592765 2.146741 41 H 4.903652 7.155053 6.305174 9.805939 6.940199 42 H 7.639350 10.053369 9.635629 13.953590 10.630646 43 H 6.506940 8.764966 8.657321 13.625815 9.867033 44 H 3.398070 5.168824 5.020392 9.876391 6.134006 45 H 2.560503 3.945796 3.543694 8.122128 4.482041 46 H 2.769921 4.798390 4.201926 8.595223 5.103484 47 H 2.685969 4.466543 4.389343 9.435894 5.581489 48 H 3.436685 5.699900 5.408052 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040942 9.082750 9.042478 7.942094 6.732777 27 C 8.717621 9.627904 9.390098 8.176915 7.091233 28 C 10.097794 11.009923 10.750462 9.516738 8.453427 29 C 10.848455 11.859619 11.726854 10.548742 9.404924 30 C 10.320855 11.430501 11.459385 10.376016 9.145139 31 C 8.966066 10.098008 10.185426 9.152675 7.891668 32 H 7.855220 8.292119 8.021353 7.269171 6.775001 33 H 9.084563 10.038692 10.091988 9.193950 8.147608 34 H 5.126754 6.014315 5.856826 4.743209 3.560471 35 H 6.797690 8.066568 8.396303 7.543758 6.170790 36 H 2.929176 4.245960 5.260084 5.268905 4.273264 37 H 1.084096 2.132278 3.383975 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866184 3.389395 2.141722 1.082834 41 H 8.282482 9.078499 8.709037 7.443217 6.458434 42 H 11.925510 12.926115 12.765303 11.566941 10.444305 43 H 11.040984 12.202774 12.315642 11.279264 10.015925 44 H 7.088995 8.242619 8.555226 7.784527 6.554302 45 H 5.413326 6.510805 6.810490 6.097306 4.912049 46 H 6.457252 7.444840 7.323645 6.168275 4.937965 47 H 6.777329 7.933136 8.086319 7.122091 5.809987 48 H 7.837639 8.941640 8.944153 7.835794 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656155 5.649883 6.484465 7.252517 7.258348 33 H 3.142402 3.628088 4.034506 4.052579 3.612993 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759146 4.034351 4.986162 5.041302 4.089315 36 H 7.308606 8.324101 9.605187 10.027077 9.208001 37 H 8.336898 9.153613 10.518997 11.155310 10.503697 38 H 10.057982 10.648588 12.032190 12.851727 12.376211 39 H 8.168804 8.220372 9.508586 10.633588 10.601834 40 H 5.918478 6.160918 7.501456 8.502932 8.335490 41 H 2.144780 1.081309 2.144853 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125555 5.417829 46 H 3.319321 3.650747 4.733159 5.439827 5.223295 47 H 4.010575 4.727226 5.639677 5.964330 5.413315 48 H 2.673701 3.195877 3.932204 4.244266 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124192 4.158894 0.000000 34 H 4.436718 4.949105 4.921876 0.000000 35 H 2.822895 7.125378 4.809200 3.502665 0.000000 36 H 7.853031 8.730498 8.587330 5.259503 5.208004 37 H 9.127687 8.313679 9.264280 5.654099 6.806400 38 H 11.028633 9.041939 10.877391 7.036141 8.933887 39 H 9.453437 7.321571 9.463934 5.025872 8.083221 40 H 7.139969 6.421298 7.561599 2.777016 5.630773 41 H 3.363077 5.298582 4.172485 3.177006 4.518755 42 H 3.383904 8.037452 4.816952 6.932150 6.048102 43 H 2.131885 8.047883 4.133110 6.555889 4.557096 44 H 2.787649 5.156055 2.701676 3.637421 2.575939 45 H 4.093568 4.586332 3.795193 2.552127 3.022834 46 H 4.244903 7.387742 6.231199 2.675531 3.059592 47 H 4.434742 8.578283 6.847064 3.910618 2.518635 48 H 3.076734 7.890724 5.746376 3.774072 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317683 0.000000 38 H 4.710007 2.458072 0.000000 39 H 6.280631 4.949822 4.294459 0.000000 40 H 4.741514 4.290161 4.949889 2.472451 0.000000 41 H 8.230987 8.829859 10.121409 7.383978 5.482444 42 H 11.088499 12.237701 13.923313 11.611140 9.522208 43 H 9.710571 11.139620 13.116433 11.558287 9.249015 44 H 6.064605 7.097653 9.047623 8.299390 6.114716 45 H 4.854293 5.511717 7.327097 6.669186 4.602776 46 H 5.806697 6.889486 8.470137 6.394130 4.056589 47 H 5.354170 6.961396 8.863219 7.540335 5.150503 48 H 6.693268 8.112030 9.929970 8.103335 5.716689 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954642 4.498826 0.000000 45 H 4.572741 7.183111 6.061510 1.771510 0.000000 46 H 3.491725 6.394754 6.057122 4.763913 4.402879 47 H 4.895608 6.878812 5.992311 4.923310 4.823433 48 H 3.557427 5.140402 4.555958 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990910879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000021 -0.000013 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 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000000448 -0.000000529 2 9 0.000000112 0.000000025 0.000000032 3 9 0.000000468 0.000000930 0.000000507 4 8 -0.000000301 0.000000407 0.000000078 5 7 0.000000371 -0.000000137 0.000000491 6 7 -0.000000869 0.000000213 0.000000578 7 7 -0.000000781 0.000000932 0.000000932 8 7 0.000000299 -0.000000359 0.000000157 9 7 -0.000000310 -0.000000495 0.000000118 10 6 -0.000000505 -0.000000304 0.000000406 11 6 0.000000284 0.000000460 0.000000343 12 6 -0.000000359 0.000000138 0.000000488 13 6 0.000000717 0.000000018 -0.000000291 14 6 -0.000000017 -0.000000369 -0.000000256 15 6 0.000000830 0.000000098 -0.000000430 16 6 -0.000000328 -0.000000082 -0.000000511 17 6 -0.000000162 -0.000000806 -0.000000326 18 6 -0.000000198 -0.000000198 -0.000000561 19 6 -0.000000477 -0.000000182 -0.000000308 20 6 -0.000000161 -0.000000451 -0.000000135 21 6 -0.000000363 -0.000000406 -0.000000456 22 6 -0.000000151 -0.000000722 -0.000000199 23 6 -0.000000444 -0.000000341 -0.000000181 24 6 0.000000002 -0.000000268 0.000000081 25 6 -0.000000375 -0.000000233 -0.000000085 26 6 0.000000157 0.000000360 0.000000113 27 6 0.000000199 0.000000627 0.000000190 28 6 0.000000838 0.000000486 0.000000009 29 6 0.000000415 0.000000673 0.000000423 30 6 0.000000304 0.000000433 0.000000028 31 6 0.000000337 0.000000083 0.000000151 32 1 -0.000000465 0.000000326 0.000000873 33 1 -0.000000238 0.000000126 0.000000536 34 1 -0.000000025 -0.000000003 0.000000104 35 1 0.000000203 -0.000000161 -0.000000379 36 1 -0.000000270 -0.000000797 -0.000000527 37 1 -0.000000537 -0.000000641 -0.000000476 38 1 -0.000000529 -0.000000706 -0.000000342 39 1 -0.000000153 -0.000000044 0.000000021 40 1 -0.000000026 -0.000000023 -0.000000210 41 1 0.000000396 0.000000486 0.000000186 42 1 0.000000613 0.000000743 0.000000216 43 1 0.000000400 0.000000349 0.000000035 44 1 -0.000000184 -0.000000023 0.000000149 45 1 -0.000000143 -0.000000069 0.000000121 46 1 0.000000331 0.000000143 -0.000000359 47 1 0.000000352 -0.000000075 -0.000000539 48 1 0.000000508 0.000000284 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000932 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000120 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.41D-11 DEPred=-2.66D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.78610925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27829 0.72171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56707 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.192021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928272 6.666312 2 9 0 -2.012121 10.806877 2.820634 3 9 0 2.347917 9.408338 -0.072983 4 8 0 1.087453 8.426218 4.446916 5 7 0 1.127616 11.186070 5.097255 6 7 0 2.117648 10.906741 5.974740 7 7 0 2.737456 12.579351 4.591093 8 7 0 -0.487016 7.382621 6.488846 9 7 0 3.761079 4.252803 12.000358 10 6 0 3.055627 11.765414 5.631105 11 6 0 1.519824 12.182353 4.282823 12 6 0 -0.105030 10.428598 5.106128 13 6 0 -0.056474 9.192654 4.168623 14 6 0 -1.346584 8.331820 4.367060 15 6 0 -1.353547 7.107237 3.441433 16 6 0 -1.470726 7.876733 5.798018 17 6 0 -2.190363 7.235999 8.031299 18 6 0 -0.870749 7.018995 7.765151 19 6 0 2.981812 4.724026 11.286734 20 6 0 0.123778 6.437852 8.684454 21 6 0 -0.112268 6.381100 10.061843 22 6 0 0.818489 5.818538 10.917104 23 6 0 2.013413 5.306782 10.403154 24 6 0 2.264247 5.366871 9.030217 25 6 0 1.324748 5.928610 8.182378 26 6 0 0.058015 9.654068 2.719147 27 6 0 1.168245 9.311365 1.951940 28 6 0 1.265851 9.754692 0.644580 29 6 0 0.293958 10.539143 0.050133 30 6 0 -0.818774 10.888941 0.804417 31 6 0 -0.913279 10.444067 2.109440 32 1 0 4.001410 11.812039 6.152064 33 1 0 0.892620 12.581561 3.498829 34 1 0 0.947408 8.008158 5.317033 35 1 0 -2.208156 8.960421 4.132015 36 1 0 -2.740287 7.011961 8.932397 37 1 0 -1.024540 6.795708 10.475513 38 1 0 0.629816 5.780367 11.983599 39 1 0 3.192086 4.971423 8.633560 40 1 0 1.514470 5.970966 7.117136 41 1 0 1.950683 8.702571 2.383671 42 1 0 0.410661 10.865262 -0.976104 43 1 0 -1.614029 11.500585 0.395481 44 1 0 -0.926975 11.085921 4.822155 45 1 0 -0.255366 10.104996 6.135539 46 1 0 -0.463357 6.500801 3.615249 47 1 0 -2.237233 6.493064 3.627218 48 1 0 -1.365166 7.414055 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467684 3.896760 5.601860 2.835725 0.000000 6 N 5.938927 5.197436 6.234837 3.090072 1.352097 7 N 7.652176 5.369792 5.653377 4.471221 2.188382 8 N 2.551974 5.244735 7.429534 2.781640 4.360021 9 N 9.344393 12.670953 13.203868 9.034387 10.132035 10 C 7.221321 5.873637 6.212350 4.052930 2.082753 11 C 6.630952 4.062581 5.230100 3.784498 1.345253 12 C 4.112758 3.000596 5.820745 2.422004 1.446810 13 C 4.043145 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993373 5.875561 2.437176 3.847284 15 C 3.701172 3.808733 5.598841 2.951134 5.053197 16 C 1.736481 4.212323 7.169136 2.944774 4.265462 17 C 1.719293 6.319333 9.539100 5.000850 5.934700 18 C 2.540949 6.332379 8.803699 4.101892 5.336258 19 C 8.190421 11.559207 12.303974 8.004868 9.138145 20 C 3.986014 7.618059 9.511219 4.779016 6.035003 21 C 4.702220 8.696669 10.859621 6.095017 7.019414 22 C 6.074579 9.922132 11.662239 6.981093 7.923168 23 C 6.760694 10.195615 11.255404 6.787124 7.968891 24 C 6.291611 9.297306 9.960357 5.634810 7.114998 25 C 4.977281 7.980005 9.017004 4.499780 6.098993 26 C 5.267777 2.371651 3.619395 2.356385 3.024314 27 C 6.426005 3.620209 2.345494 2.648569 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679131 29 C 7.827371 3.614604 2.347897 4.942246 5.156253 30 C 6.911647 2.344343 3.604156 4.792339 4.722836 31 C 5.598164 1.358265 4.058460 3.679462 3.693625 32 H 7.999971 6.947757 6.874811 4.781470 3.124604 33 H 6.828916 3.470874 4.994504 4.266581 2.134850 34 H 4.147484 4.777410 5.742317 0.975443 3.190596 35 H 2.841474 2.273225 6.216144 3.353443 4.124631 36 H 2.455447 7.230854 10.617406 6.063930 6.862373 37 H 4.426256 8.698389 11.378492 6.592652 7.268611 38 H 6.772886 10.779868 12.707290 8.000721 8.768760 39 H 7.115427 9.743017 9.808299 5.821775 7.442400 40 H 4.917062 7.367687 8.012988 3.652489 5.605969 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123940 43 H 7.343931 2.553640 4.504883 5.758808 5.451809 44 H 4.190530 2.293794 6.123853 3.357491 2.075344 45 H 3.522628 3.816729 6.768173 2.733663 2.039459 46 H 4.200979 4.644607 5.473580 2.608431 5.165199 47 H 3.440672 4.394341 6.573729 3.932242 5.958819 48 H 4.593702 3.480171 4.883792 3.354583 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412256 6.403490 0.000000 9 N 9.125997 11.192694 7.630127 0.000000 10 C 1.317273 1.358438 5.700431 9.874429 0.000000 11 C 2.201627 1.317294 5.650785 11.289877 2.085760 12 C 2.433804 3.601489 3.366867 10.030834 3.471661 13 C 3.305594 4.410696 2.974057 10.015583 4.294545 14 C 4.606056 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928351 3.180163 10.371229 6.777469 16 C 4.699852 6.424958 1.299644 8.886713 5.969721 17 C 6.021855 8.041755 2.302618 7.750648 7.334640 18 C 5.220216 7.349241 1.381460 6.858763 6.519131 19 C 8.196952 10.324604 6.490040 1.156965 9.031762 20 C 5.593660 7.829746 2.467054 5.385129 6.804527 21 C 6.492947 8.744618 3.729583 4.826003 7.658840 22 C 7.211420 9.455656 4.874441 3.504826 8.265101 23 C 7.140116 9.337802 5.087540 2.591576 8.097690 24 C 6.328317 8.482312 4.253383 3.507619 7.288456 25 C 5.503103 7.689305 2.874837 4.829183 6.601000 26 C 4.050946 4.386441 4.434767 11.359015 4.682196 27 C 4.430520 4.484115 5.200332 11.544805 4.808412 28 C 5.519364 5.071419 6.546351 12.862762 5.666722 29 C 6.209826 5.545580 7.213222 13.940834 6.346480 30 C 5.946018 5.462891 6.687082 13.797191 6.251089 31 C 4.933673 4.903663 5.360349 12.570268 5.468117 32 H 2.097515 2.150111 6.314992 9.560457 1.080776 33 H 3.230457 2.143937 6.154070 12.242233 3.145044 34 H 3.194342 4.962566 1.954997 8.166166 4.319745 35 H 5.088849 6.145445 3.317593 10.940944 6.150014 36 H 6.893227 8.935794 3.344482 7.700201 8.190632 37 H 6.857908 9.068050 4.065331 5.629713 8.050716 38 H 8.037397 10.262430 5.831539 3.484041 9.058671 39 H 6.591793 8.627212 4.893819 3.489340 7.429109 40 H 5.102036 7.179648 2.528530 5.643155 6.177303 41 H 4.216873 4.530027 4.953494 10.749820 4.598667 42 H 7.157497 6.272620 8.286139 14.944514 7.173656 43 H 6.738412 6.140222 7.440220 14.700180 7.020512 44 H 3.260412 3.963808 4.084832 10.963391 4.120344 45 H 2.509950 4.179082 2.754962 9.207393 3.738197 46 H 5.625041 6.938749 3.005948 9.654502 6.645530 47 H 6.629961 7.919562 3.470372 10.540777 7.734830 48 H 6.094974 6.952545 4.187815 11.337949 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230697 4.806030 4.827240 3.916559 4.667303 18 C 6.670960 4.391141 4.280520 3.673819 4.351485 19 C 10.335318 8.959386 8.936851 8.923736 9.274901 20 C 7.370386 5.364962 5.292840 4.938519 5.488155 21 C 8.349571 6.398546 6.529777 6.144867 6.774797 22 C 9.219744 7.474822 7.595539 7.342152 7.890764 23 C 9.218219 7.666764 7.632418 7.541542 7.940002 24 C 8.339227 6.828837 6.607379 6.601064 6.881266 25 C 7.372508 5.635376 5.354622 5.241000 5.571265 26 C 3.312732 2.514789 1.525449 2.537097 3.000092 27 C 3.714727 3.580271 2.535294 3.621696 3.665543 28 C 4.381193 4.715811 3.805695 4.765107 4.657537 29 C 4.703037 5.072918 4.347160 5.118546 5.098349 30 C 4.386487 4.384754 3.844005 4.416999 4.641241 31 C 3.696651 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221267 6.625647 7.626155 33 H 1.080463 2.866002 3.582470 4.881410 5.917498 34 H 4.338335 2.647760 1.931231 2.503918 3.102246 35 H 4.929648 2.743644 2.164488 1.092105 2.154425 36 H 8.154755 5.767002 5.886579 4.952447 5.664169 37 H 8.592970 6.547800 6.816111 6.306865 7.048659 38 H 10.053829 8.333405 8.555030 8.272105 8.869212 39 H 8.586202 7.286597 6.950366 7.077768 7.223757 40 H 6.827495 5.151448 4.641214 4.617594 4.798690 41 H 3.987643 3.823205 2.730369 3.865651 3.818623 42 H 5.533651 6.119654 5.429922 6.168926 6.062163 43 H 5.039571 5.061269 4.689257 5.087833 5.352306 44 H 2.734935 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731745 4.177412 46 H 6.054642 4.216480 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308125 6.777408 27 C 4.880026 7.248862 6.573118 10.557986 7.394236 28 C 6.129724 8.535388 7.921593 11.895695 8.771849 29 C 6.575768 8.987860 8.559760 12.934502 9.560389 30 C 5.868091 8.212982 7.964358 12.740863 9.099208 31 C 4.528528 6.855003 6.612110 11.494056 7.768916 32 H 6.749537 7.925258 7.022339 8.811602 7.094428 33 H 5.745179 7.656573 7.228632 11.258643 8.076322 34 H 2.469007 4.220080 3.205842 7.110672 3.805753 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743571 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670835 3.401869 39 H 6.182470 5.870415 4.631772 2.672967 3.401105 40 H 3.779341 4.020173 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305175 9.805946 6.940202 42 H 7.639350 10.053367 9.635628 13.953595 10.630647 43 H 6.506939 8.764963 8.657318 13.625817 9.867032 44 H 3.398067 5.168816 5.020386 9.876391 6.134002 45 H 2.560504 3.945791 3.543690 8.122128 4.482038 46 H 2.769921 4.798392 4.201926 8.595219 5.103483 47 H 2.685972 4.466551 4.389348 9.435894 5.581493 48 H 3.436685 5.699904 5.408052 10.257125 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082737 9.042480 7.942111 6.732796 27 C 8.717608 9.627893 9.390102 8.176934 7.091253 28 C 10.097781 11.009914 10.750466 9.516758 8.453447 29 C 10.848441 11.859608 11.726857 10.548760 9.404942 30 C 10.320839 11.430488 11.459386 10.376033 9.145156 31 C 8.966049 10.097994 10.185427 9.152691 7.891685 32 H 7.855177 8.292083 8.021363 7.269229 6.775058 33 H 9.084529 10.038664 10.091992 9.193986 8.147645 34 H 5.126739 6.014304 5.856828 4.743227 3.560492 35 H 6.797684 8.066563 8.396303 7.543764 6.170796 36 H 2.929184 4.245963 5.260078 5.268894 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078490 8.709043 7.443238 6.458456 42 H 11.925496 12.926104 12.765306 11.566960 10.444323 43 H 11.040968 12.202760 12.315643 11.279279 10.015941 44 H 7.088965 8.242595 8.555225 7.784550 6.554327 45 H 5.413293 6.510779 6.810489 6.097331 4.912078 46 H 6.457257 7.444844 7.323642 6.168265 4.937954 47 H 6.777345 7.933149 8.086320 7.122080 5.809974 48 H 7.837641 8.941641 8.944151 7.835787 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656158 5.649888 6.484469 7.252519 7.258348 33 H 3.142401 3.628087 4.034504 4.052576 3.612989 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759144 4.034349 4.986161 5.041299 4.089313 36 H 7.308605 8.324101 9.605187 10.027076 9.207999 37 H 8.336868 9.153586 10.518970 11.155281 10.503666 38 H 10.057962 10.648570 12.032172 12.851706 12.376189 39 H 8.168834 8.220405 9.508619 10.633619 10.601862 40 H 5.918514 6.160956 7.501492 8.502965 8.335522 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955990 4.024019 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319325 3.650752 4.733164 5.439832 5.223300 47 H 4.010574 4.727225 5.639676 5.964329 5.413313 48 H 2.673698 3.195873 3.932201 4.244265 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949112 4.921878 0.000000 35 H 2.822893 7.125380 4.809199 3.502665 0.000000 36 H 7.853028 8.730491 8.587323 5.259502 5.208006 37 H 9.127655 8.313601 9.264217 5.654072 6.806387 38 H 11.028611 9.041875 10.877345 7.036123 8.933879 39 H 9.453464 7.321669 9.463995 5.025902 8.083231 40 H 7.140001 6.421399 7.561667 2.777064 5.630784 41 H 3.363077 5.298590 4.172485 3.177008 4.518754 42 H 3.383904 8.037453 4.816949 6.932151 6.048100 43 H 2.131886 8.047882 4.133107 6.555889 4.557095 44 H 2.787649 5.156053 2.701677 3.637422 2.575941 45 H 4.093568 4.586329 3.795193 2.552127 3.022839 46 H 4.244907 7.387748 6.231201 2.675528 3.059591 47 H 4.434741 8.578287 6.847062 3.910616 2.518633 48 H 3.076734 7.890723 5.746373 3.774066 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317706 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829835 10.121392 7.384013 5.482485 42 H 11.088498 12.237672 13.923293 11.611172 9.522241 43 H 9.710568 11.139588 13.116410 11.558315 9.249045 44 H 6.064597 7.097599 9.047584 8.299430 6.114765 45 H 4.854288 5.511660 7.327057 6.669228 4.602832 46 H 5.806699 6.889494 8.470144 6.394115 4.056567 47 H 5.354179 6.961420 8.863239 7.540315 5.150474 48 H 6.693273 8.112033 9.929973 8.103326 5.716677 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954642 4.498826 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491727 6.394760 6.057127 4.763914 4.402879 47 H 4.895607 6.878811 5.992309 4.923310 4.823435 48 H 3.557421 5.140402 4.555960 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989706108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000027 0.000007 -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 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3137 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000029 -0.000000494 -0.000000495 2 9 0.000000090 0.000000036 -0.000000029 3 9 0.000000576 0.000000881 0.000000416 4 8 -0.000000036 0.000000315 0.000000096 5 7 -0.000000064 -0.000000046 0.000000481 6 7 -0.000000549 0.000000220 0.000000467 7 7 -0.000000401 0.000000542 0.000000885 8 7 0.000000101 -0.000000259 -0.000000181 9 7 -0.000000433 -0.000000385 -0.000000035 10 6 -0.000000400 0.000000092 0.000000619 11 6 -0.000000104 0.000000304 0.000000502 12 6 -0.000000197 0.000000100 0.000000268 13 6 0.000000355 0.000000046 -0.000000076 14 6 0.000000109 -0.000000171 -0.000000234 15 6 0.000000562 0.000000073 -0.000000386 16 6 -0.000000100 -0.000000179 -0.000000358 17 6 -0.000000293 -0.000000616 -0.000000396 18 6 -0.000000126 -0.000000330 -0.000000467 19 6 -0.000000277 -0.000000367 -0.000000059 20 6 -0.000000181 -0.000000424 -0.000000145 21 6 -0.000000394 -0.000000495 -0.000000349 22 6 -0.000000411 -0.000000590 -0.000000234 23 6 -0.000000341 -0.000000382 -0.000000117 24 6 -0.000000056 -0.000000223 -0.000000076 25 6 -0.000000197 -0.000000198 -0.000000213 26 6 0.000000198 0.000000315 0.000000095 27 6 0.000000322 0.000000534 0.000000186 28 6 0.000000620 0.000000596 0.000000171 29 6 0.000000464 0.000000633 0.000000296 30 6 0.000000349 0.000000413 0.000000086 31 6 0.000000290 0.000000190 0.000000075 32 1 -0.000000463 0.000000323 0.000000855 33 1 -0.000000223 0.000000239 0.000000504 34 1 0.000000036 0.000000042 0.000000033 35 1 0.000000155 -0.000000145 -0.000000325 36 1 -0.000000278 -0.000000753 -0.000000567 37 1 -0.000000491 -0.000000722 -0.000000424 38 1 -0.000000559 -0.000000736 -0.000000282 39 1 -0.000000039 -0.000000039 -0.000000012 40 1 0.000000036 -0.000000025 -0.000000157 41 1 0.000000390 0.000000510 0.000000224 42 1 0.000000606 0.000000740 0.000000259 43 1 0.000000363 0.000000361 0.000000067 44 1 -0.000000198 -0.000000064 0.000000155 45 1 -0.000000213 -0.000000111 0.000000116 46 1 0.000000423 0.000000125 -0.000000346 47 1 0.000000427 -0.000000078 -0.000000565 48 1 0.000000523 0.000000204 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000041 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= 2.27D-12 DEPred=-5.19D-11 R=-4.38D-02 Trust test=-4.38D-02 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.07514125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 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3.14009 -0.00000 0.00000 0.00000 0.00000 3.14010 D30 0.90092 0.00000 0.00000 0.00000 0.00000 0.90093 D31 3.01874 -0.00000 0.00000 0.00000 0.00000 3.01875 D32 -1.14635 -0.00000 0.00000 0.00000 0.00000 -1.14635 D33 3.03098 0.00000 0.00000 0.00000 0.00000 3.03098 D34 -1.13438 -0.00000 0.00000 0.00000 0.00000 -1.13438 D35 0.98371 -0.00000 0.00000 0.00000 0.00000 0.98371 D36 -1.16158 0.00000 0.00000 0.00000 0.00000 -1.16157 D37 0.95624 0.00000 0.00000 0.00000 0.00000 0.95625 D38 3.07434 0.00000 0.00000 0.00000 0.00000 3.07434 D39 -1.04379 -0.00000 0.00000 0.00000 0.00000 -1.04379 D40 1.08601 0.00000 0.00000 0.00000 0.00000 1.08601 D41 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D42 3.12547 -0.00000 0.00000 0.00000 0.00000 3.12548 D43 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D44 1.03707 0.00000 0.00000 0.00000 0.00000 1.03707 D45 1.01613 -0.00000 0.00000 0.00000 0.00000 1.01613 D46 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D47 -1.07228 0.00000 0.00000 0.00000 0.00000 -1.07228 D48 -0.01604 -0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D50 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06278 D51 -1.06052 -0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04916 0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09440 0.00000 0.00000 0.00000 0.00000 3.09440 D56 -1.09615 0.00000 0.00000 0.00000 0.00000 -1.09615 D57 -1.14520 0.00000 0.00000 0.00000 0.00000 -1.14519 D58 0.95024 0.00000 0.00000 0.00000 0.00000 0.95025 D59 3.04289 -0.00000 0.00000 0.00000 0.00000 3.04289 D60 3.07541 -0.00000 0.00000 0.00000 0.00000 3.07541 D61 -1.11233 -0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 -0.00000 0.00000 0.00000 0.00000 0.98031 D63 2.37985 0.00000 0.00000 -0.00000 -0.00000 2.37984 D64 -0.79165 0.00000 0.00000 -0.00000 -0.00000 -0.79165 D65 -1.75179 -0.00000 0.00000 -0.00000 -0.00000 -1.75180 D66 1.35989 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0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.350172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928273 6.666313 2 9 0 -2.012120 10.806877 2.820635 3 9 0 2.347918 9.408342 -0.072982 4 8 0 1.087454 8.426217 4.446916 5 7 0 1.127615 11.186070 5.097254 6 7 0 2.117649 10.906743 5.974735 7 7 0 2.737449 12.579358 4.591090 8 7 0 -0.487016 7.382619 6.488845 9 7 0 3.761076 4.252800 12.000360 10 6 0 3.055626 11.765418 5.631099 11 6 0 1.519819 12.182355 4.282822 12 6 0 -0.105029 10.428596 5.106130 13 6 0 -0.056473 9.192653 4.168624 14 6 0 -1.346583 8.331818 4.367060 15 6 0 -1.353544 7.107235 3.441432 16 6 0 -1.470726 7.876731 5.798018 17 6 0 -2.190362 7.236000 8.031300 18 6 0 -0.870749 7.018994 7.765151 19 6 0 2.981810 4.724024 11.286735 20 6 0 0.123778 6.437852 8.684455 21 6 0 -0.112265 6.381106 10.061844 22 6 0 0.818491 5.818544 10.917105 23 6 0 2.013412 5.306780 10.403155 24 6 0 2.264243 5.366862 9.030217 25 6 0 1.324745 5.928602 8.182377 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168246 9.311366 1.951941 28 6 0 1.265852 9.754695 0.644581 29 6 0 0.293960 10.539146 0.050135 30 6 0 -0.818773 10.888943 0.804419 31 6 0 -0.913278 10.444067 2.109441 32 1 0 4.001410 11.812045 6.152056 33 1 0 0.892611 12.581562 3.498829 34 1 0 0.947408 8.008155 5.317031 35 1 0 -2.208156 8.960418 4.132013 36 1 0 -2.740286 7.011963 8.932398 37 1 0 -1.024534 6.795721 10.475514 38 1 0 0.629820 5.780378 11.983601 39 1 0 3.192079 4.971409 8.633559 40 1 0 1.514464 5.970952 7.117134 41 1 0 1.950683 8.702572 2.383672 42 1 0 0.410663 10.865267 -0.976102 43 1 0 -1.614028 11.500587 0.395482 44 1 0 -0.926977 11.085917 4.822160 45 1 0 -0.255361 10.104993 6.135541 46 1 0 -0.463354 6.500799 3.615249 47 1 0 -2.237230 6.493062 3.627216 48 1 0 -1.365162 7.414053 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654698 4.233166 4.794040 0.000000 5 N 5.467682 3.896757 5.601856 2.835726 0.000000 6 N 5.938928 5.197434 6.234831 3.090072 1.352097 7 N 7.652174 5.369787 5.653375 4.471225 2.188382 8 N 2.551974 5.244736 7.429534 2.781641 4.360023 9 N 9.344392 12.670953 13.203870 9.034388 10.132039 10 C 7.221322 5.873633 6.212343 4.052932 2.082753 11 C 6.630949 4.062576 5.230098 3.784500 1.345253 12 C 4.112755 3.000597 5.820745 2.422004 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875561 2.437175 3.847284 15 C 3.701175 3.808734 5.598841 2.951132 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265463 17 C 1.719293 6.319332 9.539101 5.000850 5.934699 18 C 2.540949 6.332379 8.803700 4.101892 5.336259 19 C 8.190421 11.559208 12.303976 8.004869 9.138148 20 C 3.986013 7.618059 9.511220 4.779016 6.035005 21 C 4.702219 8.696666 10.859620 6.095015 7.019411 22 C 6.074579 9.922129 11.662239 6.981092 7.923166 23 C 6.760694 10.195616 11.255405 6.787125 7.968894 24 C 6.291611 9.297309 9.960361 5.634814 7.115006 25 C 4.977280 7.980007 9.017008 4.499784 6.099002 26 C 5.267776 2.371652 3.619395 2.356384 3.024312 27 C 6.426004 3.620209 2.345494 2.648569 3.661852 28 C 7.587518 4.072764 1.343772 4.031679 4.679128 29 C 7.827370 3.614604 2.347897 4.942245 5.156249 30 C 6.911646 2.344343 3.604156 4.792339 4.722832 31 C 5.598163 1.358265 4.058460 3.679462 3.693622 32 H 7.999973 6.947753 6.874803 4.781472 3.124603 33 H 6.828910 3.470868 4.994505 4.266583 2.134850 34 H 4.147483 4.777410 5.742316 0.975443 3.190599 35 H 2.841474 2.273225 6.216143 3.353443 4.124632 36 H 2.455448 7.230853 10.617406 6.063930 6.862373 37 H 4.426255 8.698383 11.378488 6.592648 7.268604 38 H 6.772886 10.779864 12.707288 8.000719 8.768756 39 H 7.115427 9.743022 9.808305 5.821780 7.442411 40 H 4.917062 7.367691 8.012994 3.652496 5.605982 41 H 6.571879 4.508087 2.586707 2.253556 3.769447 42 H 8.859232 4.504276 2.586739 5.984659 6.123936 43 H 7.343930 2.553640 4.504882 5.758808 5.451805 44 H 4.190523 2.293796 6.123856 3.357491 2.075344 45 H 3.522628 3.816732 6.768172 2.733660 2.039459 46 H 4.200981 4.644609 5.473582 2.608430 5.165199 47 H 3.440676 4.394342 6.573728 3.932241 5.958819 48 H 4.593704 3.480173 4.883791 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403495 0.000000 9 N 9.126004 11.192705 7.630127 0.000000 10 C 1.317273 1.358438 5.700436 9.874440 0.000000 11 C 2.201627 1.317294 5.650787 11.289884 2.085760 12 C 2.433804 3.601489 3.366867 10.030834 3.471660 13 C 3.305594 4.410697 2.974058 10.015584 4.294545 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736120 6.928352 3.180163 10.371229 6.777469 16 C 4.699855 6.424960 1.299644 8.886714 5.969724 17 C 6.021858 8.041756 2.302619 7.750648 7.334643 18 C 5.220220 7.349244 1.381460 6.858762 6.519136 19 C 8.196958 10.324613 6.490040 1.156965 9.031771 20 C 5.593665 7.829751 2.467054 5.385129 6.804533 21 C 6.492947 8.744617 3.729582 4.826003 7.658841 22 C 7.211421 9.455658 4.874440 3.504826 8.265104 23 C 7.140122 9.337811 5.087540 2.591576 8.097699 24 C 6.328328 8.482327 4.253383 3.507619 7.288471 25 C 5.503115 7.689319 2.874838 4.829183 6.601015 26 C 4.050943 4.386439 4.434768 11.359017 4.682192 27 C 4.430516 4.484114 5.200333 11.544807 4.808407 28 C 5.519359 5.071415 6.546351 12.862764 5.666715 29 C 6.209820 5.545573 7.213222 13.940836 6.346472 30 C 5.946013 5.462884 6.687083 13.797192 6.251082 31 C 4.933670 4.903658 5.360350 12.570269 5.468112 32 H 2.097514 2.150111 6.314999 9.560471 1.080776 33 H 3.230457 2.143937 6.154070 12.242238 3.145044 34 H 3.194347 4.962573 1.954997 8.166168 4.319751 35 H 5.088850 6.145444 3.317594 10.940944 6.150015 36 H 6.893229 8.935794 3.344482 7.700200 8.190635 37 H 6.857903 9.068044 4.065330 5.629713 8.050711 38 H 8.037395 10.262428 5.831538 3.484041 9.058671 39 H 6.591808 8.627232 4.893820 3.489341 7.429129 40 H 5.102053 7.179667 2.528532 5.643155 6.177323 41 H 4.216869 4.530029 4.953494 10.749822 4.598664 42 H 7.157490 6.272613 8.286139 14.944516 7.173647 43 H 6.738407 6.140213 7.440221 14.700181 7.020505 44 H 3.260411 3.963808 4.084829 10.963388 4.120343 45 H 2.509948 4.179081 2.754961 9.207390 3.738196 46 H 5.625042 6.938752 3.005947 9.654501 6.645531 47 H 6.629963 7.919563 3.470372 10.540778 7.734831 48 H 6.094972 6.952543 4.187814 11.337948 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230696 4.806027 4.827239 3.916559 4.667305 18 C 6.670961 4.391139 4.280519 3.673819 4.351486 19 C 10.335324 8.959385 8.936852 8.923736 9.274900 20 C 7.370388 5.364960 5.292840 4.938519 5.488155 21 C 8.349568 6.398540 6.529774 6.144866 6.774798 22 C 9.219743 7.474817 7.595537 7.342151 7.890764 23 C 9.218223 7.666763 7.632419 7.541542 7.940001 24 C 8.339237 6.828840 6.607381 6.601065 6.881264 25 C 7.372518 5.635379 5.354625 5.241000 5.571263 26 C 3.312729 2.514789 1.525449 2.537097 3.000093 27 C 3.714725 3.580271 2.535294 3.621696 3.665542 28 C 4.381190 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072919 4.347160 5.118547 5.098350 30 C 4.386481 4.384755 3.844005 4.417000 4.641242 31 C 3.696646 3.103813 2.557418 3.121890 3.619735 32 H 3.128811 4.457660 5.221267 6.625648 7.626155 33 H 1.080463 2.866002 3.582470 4.881408 5.917496 34 H 4.338340 2.647761 1.931231 2.503916 3.102243 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.766999 5.886578 4.952447 5.664171 37 H 8.592962 6.547790 6.816105 6.306863 7.048660 38 H 10.053825 8.333399 8.555027 8.272104 8.869213 39 H 8.586217 7.286602 6.950370 7.077769 7.223755 40 H 6.827510 5.151455 4.641220 4.617595 4.798687 41 H 3.987644 3.823204 2.730369 3.865650 3.818622 42 H 5.533645 6.119654 5.429922 6.168927 6.062164 43 H 5.039564 5.061269 4.689257 5.087834 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177312 2.731747 4.177414 46 H 6.054643 4.216480 2.778102 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028604 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308126 6.777409 27 C 4.880026 7.248862 6.573118 10.557988 7.394237 28 C 6.129724 8.535388 7.921593 11.895697 8.771850 29 C 6.575768 8.987860 8.559760 12.934503 9.560390 30 C 5.868091 8.212981 7.964358 12.740864 9.099208 31 C 4.528528 6.855002 6.612110 11.494057 7.768916 32 H 6.749541 7.925262 7.022346 8.811615 7.094436 33 H 5.745178 7.656569 7.228631 11.258647 8.076323 34 H 2.469006 4.220080 3.205842 7.110673 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821477 2.743572 2.723889 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631772 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305175 9.805947 6.940202 42 H 7.639350 10.053367 9.635629 13.953596 10.630647 43 H 6.506939 8.764963 8.657318 13.625818 9.867032 44 H 3.398064 5.168809 5.020381 9.876387 6.133997 45 H 2.560505 3.945789 3.543687 8.122124 4.482035 46 H 2.769921 4.798393 4.201926 8.595218 5.103482 47 H 2.685973 4.466555 4.389349 9.435895 5.581494 48 H 3.436685 5.699905 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082735 9.042481 7.942114 6.732799 27 C 8.717606 9.627892 9.390103 8.176938 7.091257 28 C 10.097779 11.009912 10.750468 9.516762 8.453451 29 C 10.848439 11.859606 11.726858 10.548763 9.404946 30 C 10.320836 11.430486 11.459387 10.376036 9.145159 31 C 8.966046 10.097992 10.185427 9.152693 7.891688 32 H 7.855180 8.292088 8.021374 7.269247 6.775075 33 H 9.084525 10.038662 10.091995 9.193994 8.147653 34 H 5.126738 6.014303 5.856829 4.743230 3.560496 35 H 6.797683 8.066563 8.396304 7.543765 6.170797 36 H 2.929184 4.245963 5.260078 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078489 8.709044 7.443242 6.458460 42 H 11.925494 12.926102 12.765307 11.566963 10.444326 43 H 11.040965 12.202758 12.315643 11.279282 10.015944 44 H 7.088955 8.242587 8.555221 7.784550 6.554328 45 H 5.413286 6.510772 6.810485 6.097331 4.912079 46 H 6.457257 7.444844 7.323641 6.168263 4.937952 47 H 6.777348 7.933152 8.086321 7.122079 5.809973 48 H 7.837642 8.941641 8.944150 7.835786 6.553206 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656154 5.649883 6.484462 7.252510 7.258340 33 H 3.142399 3.628088 4.034504 4.052572 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041299 4.089313 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336863 9.153582 10.518966 11.155276 10.503661 38 H 10.057959 10.648567 12.032169 12.851703 12.376186 39 H 8.168839 8.220411 9.508625 10.633624 10.601867 40 H 5.918520 6.160963 7.501498 8.502971 8.335527 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902328 4.955993 4.024022 45 H 3.460244 4.489879 5.708541 6.125554 5.417830 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195871 3.932200 4.244266 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949119 4.921882 0.000000 35 H 2.822893 7.125381 4.809196 3.502664 0.000000 36 H 7.853027 8.730495 8.587319 5.259501 5.208006 37 H 9.127650 8.313598 9.264208 5.654069 6.806385 38 H 11.028608 9.041877 10.877339 7.036121 8.933878 39 H 9.453469 7.321693 9.464008 5.025906 8.083232 40 H 7.140006 6.421421 7.561680 2.777070 5.630786 41 H 3.363077 5.298587 4.172488 3.177008 4.518753 42 H 3.383904 8.037443 4.816945 6.932151 6.048099 43 H 2.131886 8.047874 4.133099 6.555889 4.557095 44 H 2.787652 5.156052 2.701677 3.637422 2.575941 45 H 4.093570 4.586327 3.795192 2.552126 3.022844 46 H 4.244909 7.387749 6.231202 2.675524 3.059591 47 H 4.434741 8.578288 6.847059 3.910614 2.518632 48 H 3.076736 7.890721 5.746370 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710017 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829831 10.121390 7.384019 5.482491 42 H 11.088498 12.237668 13.923291 11.611177 9.522246 43 H 9.710568 11.139583 13.116407 11.558319 9.249050 44 H 6.064590 7.097585 9.047574 8.299434 6.114770 45 H 4.854286 5.511649 7.327049 6.669230 4.602837 46 H 5.806701 6.889495 8.470144 6.394112 4.056563 47 H 5.354183 6.961424 8.863243 7.540312 5.150470 48 H 6.693275 8.112034 9.929974 8.103324 5.716674 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572739 7.183111 6.061512 1.771511 0.000000 46 H 3.491728 6.394763 6.057130 4.763915 4.402879 47 H 4.895606 6.878811 5.992310 4.923309 4.823437 48 H 3.557418 5.140403 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989846870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 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 3.44D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2441 2174. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000038 -0.000000550 -0.000000526 2 9 0.000000114 0.000000035 0.000000007 3 9 0.000000610 0.000000855 0.000000388 4 8 0.000000095 0.000000209 0.000000141 5 7 -0.000000235 0.000000055 0.000000368 6 7 -0.000000336 0.000000183 0.000000419 7 7 -0.000000293 0.000000146 0.000000650 8 7 0.000000002 -0.000000194 -0.000000245 9 7 -0.000000383 -0.000000361 -0.000000034 10 6 -0.000000370 0.000000391 0.000000921 11 6 -0.000000244 0.000000446 0.000000647 12 6 -0.000000190 -0.000000029 0.000000159 13 6 0.000000177 0.000000063 -0.000000019 14 6 0.000000149 -0.000000103 -0.000000243 15 6 0.000000490 0.000000069 -0.000000384 16 6 0.000000019 -0.000000168 -0.000000279 17 6 -0.000000269 -0.000000551 -0.000000447 18 6 -0.000000136 -0.000000375 -0.000000444 19 6 -0.000000447 -0.000000353 -0.000000140 20 6 -0.000000185 -0.000000427 -0.000000170 21 6 -0.000000374 -0.000000607 -0.000000286 22 6 -0.000000359 -0.000000637 -0.000000294 23 6 -0.000000316 -0.000000366 -0.000000113 24 6 -0.000000096 -0.000000177 -0.000000004 25 6 -0.000000069 -0.000000181 -0.000000174 26 6 0.000000142 0.000000321 0.000000081 27 6 0.000000381 0.000000514 0.000000176 28 6 0.000000539 0.000000640 0.000000232 29 6 0.000000473 0.000000613 0.000000255 30 6 0.000000372 0.000000396 0.000000106 31 6 0.000000276 0.000000207 0.000000050 32 1 -0.000000446 0.000000323 0.000000863 33 1 -0.000000191 0.000000257 0.000000536 34 1 0.000000077 0.000000077 0.000000049 35 1 0.000000126 -0.000000117 -0.000000314 36 1 -0.000000287 -0.000000753 -0.000000569 37 1 -0.000000497 -0.000000731 -0.000000403 38 1 -0.000000570 -0.000000734 -0.000000302 39 1 -0.000000044 -0.000000018 -0.000000019 40 1 0.000000054 -0.000000027 -0.000000154 41 1 0.000000387 0.000000530 0.000000227 42 1 0.000000599 0.000000737 0.000000273 43 1 0.000000355 0.000000358 0.000000078 44 1 -0.000000222 -0.000000034 0.000000099 45 1 -0.000000251 -0.000000158 0.000000093 46 1 0.000000441 0.000000126 -0.000000348 47 1 0.000000443 -0.000000080 -0.000000565 48 1 0.000000527 0.000000177 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 RMS 0.000000363 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 0.000000053 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= -3.68D-11 DEPred=-1.35D-12 R= 2.73D+01 Trust test= 2.73D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.51711122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28148 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56707 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22823 0.00000 0.00000 -0.00000 -0.00000 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97946 0.00000 0.00000 -0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 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0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.075415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973659 7.928270 6.666316 2 9 0 -2.012117 10.806890 2.820633 3 9 0 2.347905 9.408310 -0.072987 4 8 0 1.087446 8.426214 4.446916 5 7 0 1.127629 11.186064 5.097254 6 7 0 2.117659 10.906727 5.974739 7 7 0 2.737489 12.579317 4.591079 8 7 0 -0.487023 7.382633 6.488852 9 7 0 3.761095 4.252827 12.000354 10 6 0 3.055650 11.765384 5.631098 11 6 0 1.519851 12.182334 4.282814 12 6 0 -0.105023 10.428603 5.106127 13 6 0 -0.056478 9.192658 4.168625 14 6 0 -1.346593 8.331832 4.367067 15 6 0 -1.353570 7.107250 3.441439 16 6 0 -1.470734 7.876743 5.798025 17 6 0 -2.190371 7.235995 8.031301 18 6 0 -0.870755 7.018997 7.765155 19 6 0 2.981823 4.724045 11.286732 20 6 0 0.123775 6.437857 8.684456 21 6 0 -0.112306 6.381023 10.061836 22 6 0 0.818455 5.818466 10.917095 23 6 0 2.013420 5.306796 10.403154 24 6 0 2.264288 5.366965 9.030227 25 6 0 1.324785 5.928699 8.182389 26 6 0 0.058011 9.654067 2.719147 27 6 0 1.168237 9.311353 1.951939 28 6 0 1.265844 9.754676 0.644577 29 6 0 0.293956 10.539130 0.050129 30 6 0 -0.818772 10.888939 0.804414 31 6 0 -0.913279 10.444070 2.109438 32 1 0 4.001434 11.811999 6.152055 33 1 0 0.892653 12.581547 3.498817 34 1 0 0.947401 8.008160 5.317035 35 1 0 -2.208163 8.960440 4.132027 36 1 0 -2.740297 7.011954 8.932396 37 1 0 -1.024611 6.795561 10.475504 38 1 0 0.629752 5.780231 11.983583 39 1 0 3.192158 4.971585 8.633575 40 1 0 1.514535 5.971115 7.117154 41 1 0 1.950672 8.702556 2.383672 42 1 0 0.410659 10.865246 -0.976109 43 1 0 -1.614024 11.500587 0.395478 44 1 0 -0.926962 11.085933 4.822152 45 1 0 -0.255365 10.105005 6.135539 46 1 0 -0.463380 6.500811 3.615248 47 1 0 -2.237257 6.493080 3.627233 48 1 0 -1.365197 7.414066 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899009 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654702 4.233167 4.794037 0.000000 5 N 5.467700 3.896766 5.601863 2.835723 0.000000 6 N 5.938939 5.197442 6.234842 3.090069 1.352098 7 N 7.652193 5.369798 5.653368 4.471207 2.188382 8 N 2.551974 5.244738 7.429530 2.781639 4.360015 9 N 9.344397 12.670951 13.203851 9.034378 10.132014 10 C 7.221335 5.873643 6.212349 4.052921 2.082754 11 C 6.630971 4.062588 5.230093 3.784487 1.345253 12 C 4.112776 3.000599 5.820746 2.422004 1.446810 13 C 4.043152 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847283 15 C 3.701161 3.808730 5.598839 2.951137 5.053197 16 C 1.736482 4.212329 7.169134 2.944774 4.265463 17 C 1.719293 6.319345 9.539098 5.000852 5.934712 18 C 2.540950 6.332388 8.803696 4.101892 5.336261 19 C 8.190425 11.559207 12.303959 8.004861 9.138126 20 C 3.986015 7.618065 9.511212 4.779014 6.034999 21 C 4.702220 8.696701 10.859638 6.095042 7.019468 22 C 6.074580 9.922157 11.662251 6.981112 7.923209 23 C 6.760698 10.195617 11.255391 6.787118 7.968876 24 C 6.291617 9.297283 9.960319 5.634776 7.114926 25 C 4.977287 7.979981 9.016967 4.499741 6.098919 26 C 5.267784 2.371652 3.619395 2.356384 3.024317 27 C 6.426007 3.620209 2.345494 2.648567 3.661857 28 C 7.587521 4.072763 1.343773 4.031676 4.679135 29 C 7.827376 3.614603 2.347897 4.942244 5.156259 30 C 6.911656 2.344343 3.604156 4.792338 4.722842 31 C 5.598174 1.358265 4.058460 3.679462 3.693630 32 H 7.999984 6.947763 6.874811 4.781461 3.124605 33 H 6.828938 3.470883 4.994495 4.266571 2.134851 34 H 4.147487 4.777411 5.742314 0.975443 3.190589 35 H 2.841475 2.273228 6.216147 3.353444 4.124630 36 H 2.455445 7.230867 10.617403 6.063933 6.862388 37 H 4.426255 8.698447 11.378532 6.592699 7.268715 38 H 6.772885 10.779908 12.707316 8.000753 8.768833 39 H 7.115434 9.742975 9.808237 5.821718 7.442284 40 H 4.917072 7.367638 8.012924 3.652409 5.605835 41 H 6.571879 4.508087 2.586707 2.253553 3.769448 42 H 8.859238 4.504276 2.586739 5.984657 6.123946 43 H 7.343941 2.553639 4.504883 5.758807 5.451816 44 H 4.190554 2.293796 6.123851 3.357491 2.075345 45 H 3.522644 3.816729 6.768175 2.733665 2.039460 46 H 4.200971 4.644601 5.473569 2.608431 5.165196 47 H 3.440652 4.394343 6.573728 3.932243 5.958818 48 H 4.593690 3.480166 4.883796 3.354592 5.267667 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412246 6.403478 0.000000 9 N 9.125968 11.192657 7.630128 0.000000 10 C 1.317273 1.358438 5.700419 9.874391 0.000000 11 C 2.201627 1.317295 5.650776 11.289849 2.085760 12 C 2.433805 3.601489 3.366865 10.030825 3.471661 13 C 3.305594 4.410690 2.974056 10.015576 4.294542 14 C 4.606054 5.896697 2.478267 10.049569 5.724229 15 C 5.736119 6.928344 3.180167 10.371237 6.777466 16 C 4.699850 6.424956 1.299644 8.886714 5.969718 17 C 6.021864 8.041768 2.302618 7.750653 7.334649 18 C 5.220215 7.349241 1.381460 6.858764 6.519129 19 C 8.196926 10.324570 6.490041 1.156965 9.031727 20 C 5.593651 7.829736 2.467054 5.385130 6.804516 21 C 6.493004 8.744676 3.729591 4.826003 7.658899 22 C 7.211464 9.455701 4.874447 3.504826 8.265146 23 C 7.140094 9.337776 5.087541 2.591576 8.097661 24 C 6.328227 8.482215 4.253377 3.507619 7.288353 25 C 5.503010 7.689210 2.874829 4.829183 6.600899 26 C 4.050949 4.386436 4.434766 11.359007 4.682196 27 C 4.430523 4.484105 5.200329 11.544793 4.808409 28 C 5.519369 5.071411 6.546348 12.862748 5.666722 29 C 6.209833 5.545579 7.213220 13.940823 6.346484 30 C 5.946025 5.462893 6.687082 13.797182 6.251094 31 C 4.933679 4.903664 5.360350 12.570261 5.468121 32 H 2.097515 2.150111 6.314979 9.560411 1.080776 33 H 3.230457 2.143936 6.154065 12.242208 3.145044 34 H 3.194334 4.962550 1.954996 8.166159 4.319732 35 H 5.088846 6.145443 3.317592 10.940942 6.150012 36 H 6.893238 8.935810 3.344482 7.700211 8.190645 37 H 6.858019 9.068169 4.065348 5.629711 8.050835 38 H 8.037476 10.262516 5.831548 3.484042 9.058758 39 H 6.591651 8.627056 4.893809 3.489341 7.428944 40 H 5.101876 7.179485 2.528514 5.643153 6.177131 41 H 4.216873 4.530011 4.953489 10.749805 4.598659 42 H 7.157504 6.272621 8.286137 14.944501 7.173661 43 H 6.738419 6.140228 7.440221 14.700173 7.020519 44 H 3.260413 3.963811 4.084833 10.963385 4.120346 45 H 2.509951 4.179085 2.754960 9.207388 3.738200 46 H 5.625038 6.938735 3.005955 9.654513 6.645521 47 H 6.629959 7.919556 3.470373 10.540783 7.734825 48 H 6.094980 6.952543 4.187820 11.337958 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381718 1.552040 0.000000 14 C 4.801038 2.546400 1.563584 0.000000 15 C 5.892448 3.919368 2.561283 1.535070 0.000000 16 C 5.456883 2.975882 2.527190 1.506704 2.481802 17 C 7.230711 4.806044 4.827245 3.916558 4.667295 18 C 6.670963 4.391148 4.280522 3.673820 4.351484 19 C 10.335294 8.959379 8.936846 8.923736 9.274908 20 C 7.370380 5.364964 5.292839 4.938519 5.488157 21 C 8.349626 6.398594 6.529804 6.144877 6.774791 22 C 9.219786 7.474859 7.595559 7.342160 7.890760 23 C 9.218199 7.666759 7.632414 7.541543 7.940008 24 C 8.339147 6.828790 6.607348 6.601057 6.881281 25 C 7.372427 5.635324 5.354588 5.240991 5.571281 26 C 3.312728 2.514789 1.525449 2.537097 3.000091 27 C 3.714719 3.580271 2.535294 3.621695 3.665542 28 C 4.381188 4.715812 3.805695 4.765107 4.657535 29 C 4.703037 5.072920 4.347160 5.118547 5.098346 30 C 4.386490 4.384756 3.844006 4.417000 4.641237 31 C 3.696653 3.103814 2.557419 3.121890 3.619731 32 H 3.128812 4.457661 5.221264 6.625643 7.626151 33 H 1.080463 2.866002 3.582466 4.881409 5.917494 34 H 4.338323 2.647759 1.931231 2.503919 3.102252 35 H 4.929648 2.743642 2.164488 1.092105 2.154426 36 H 8.154772 5.767018 5.886583 4.952445 5.664159 37 H 8.593080 6.547888 6.816163 6.306885 7.048647 38 H 10.053907 8.333465 8.555064 8.272117 8.869203 39 H 8.586073 7.286518 6.950315 7.077755 7.223779 40 H 6.827354 5.151350 4.641147 4.617578 4.798720 41 H 3.987631 3.823204 2.730368 3.865650 3.818624 42 H 5.533652 6.119656 5.429923 6.168927 6.062159 43 H 5.039577 5.061270 4.689257 5.087834 5.352302 44 H 2.734937 1.090096 2.183880 2.822811 4.232999 45 H 3.301405 1.089498 2.177311 2.731742 4.177411 46 H 6.054631 4.216479 2.778099 2.167473 1.091062 47 H 6.849325 4.714010 3.512352 2.172935 1.092074 48 H 5.884429 4.246137 2.832754 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228170 0.000000 21 C 4.718325 3.028598 2.501400 3.717469 1.398620 22 C 5.973422 4.403434 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434612 2.793560 24 C 5.540442 4.933063 3.762727 2.453572 2.418297 25 C 4.158725 3.753422 2.486611 3.719396 1.397762 26 C 3.869810 6.254700 5.767876 10.308118 6.777407 27 C 4.880025 7.248862 6.573117 10.557975 7.394232 28 C 6.129723 8.535388 7.921592 11.895683 8.771845 29 C 6.575769 8.987863 8.559761 12.934492 9.560388 30 C 5.868094 8.212988 7.964362 12.740856 9.099208 31 C 4.528531 6.855010 6.612115 11.494051 7.768918 32 H 6.749533 7.925266 7.022335 8.811561 7.094413 33 H 5.745183 7.656590 7.228638 11.258622 8.076320 34 H 2.469007 4.220082 3.205843 7.110665 3.805751 35 H 2.119846 4.263609 4.330990 9.801673 5.703154 36 H 3.490549 1.079160 2.204016 6.596975 2.931548 37 H 4.821493 2.743558 2.723892 4.582661 2.157451 38 H 6.860651 5.068814 4.645557 2.670836 3.401870 39 H 6.182463 5.870427 4.631773 2.672968 3.401106 40 H 3.779332 4.020189 2.684693 4.592765 2.146741 41 H 4.903650 7.155051 6.305171 9.805932 6.940195 42 H 7.639350 10.053370 9.635629 13.953584 10.630645 43 H 6.506942 8.764971 8.657323 13.625812 9.867034 44 H 3.398075 5.168836 5.020398 9.876387 6.134008 45 H 2.560505 3.945806 3.543699 8.122124 4.482043 46 H 2.769921 4.798386 4.201928 8.595230 5.103488 47 H 2.685967 4.466535 4.389341 9.435899 5.581490 48 H 3.436685 5.699896 5.408052 10.257134 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040952 9.082757 9.042475 7.942080 6.732763 27 C 8.717629 9.627909 9.390093 8.176899 7.091217 28 C 10.097801 11.009928 10.750457 9.516722 8.453412 29 C 10.848464 11.859626 11.726850 10.548727 9.404910 30 C 10.320865 11.430509 11.459382 10.376004 9.145126 31 C 8.966077 10.098016 10.185424 9.152663 7.891656 32 H 7.855237 8.292129 8.021329 7.269114 6.774948 33 H 9.084583 10.038706 10.091976 9.193914 8.147574 34 H 5.126762 6.014321 5.856823 4.743195 3.560454 35 H 6.797694 8.066571 8.396303 7.543755 6.170786 36 H 2.929172 4.245958 5.260087 5.268912 4.273271 37 H 1.084096 2.132278 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866184 3.389395 2.141721 1.082834 41 H 8.282488 9.078503 8.709031 7.443199 6.458416 42 H 11.925518 12.926121 12.765298 11.566927 10.444291 43 H 11.040995 12.202782 12.315640 11.279252 10.015914 44 H 7.089015 8.242634 8.555224 7.784508 6.554283 45 H 5.413347 6.510821 6.810487 6.097286 4.912026 46 H 6.457251 7.444842 7.323652 6.168288 4.937977 47 H 6.777322 7.933131 8.086323 7.122105 5.810001 48 H 7.837639 8.941641 8.944158 7.835802 6.553222 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656157 5.649886 6.484470 7.252523 7.258353 33 H 3.142396 3.628077 4.034496 4.052574 3.612991 34 H 3.201413 3.615377 4.998358 5.879889 5.637553 35 H 2.759147 4.034352 4.986164 5.041304 4.089318 36 H 7.308608 8.324101 9.605187 10.027080 9.208005 37 H 8.336918 9.153630 10.519014 11.155329 10.503718 38 H 10.057995 10.648599 12.032201 12.851739 12.376224 39 H 8.168781 8.220347 9.508561 10.633564 10.601812 40 H 5.918452 6.160890 7.501429 8.502907 8.335467 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972041 4.902323 4.955989 4.024018 45 H 3.460244 4.489881 5.708543 6.125555 5.417829 46 H 3.319318 3.650743 4.733153 5.439821 5.223290 47 H 4.010575 4.727225 5.639676 5.964330 5.413315 48 H 2.673701 3.195879 3.932204 4.244264 3.860174 31 32 33 34 35 31 C 0.000000 32 H 6.509100 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949098 4.921868 0.000000 35 H 2.822897 7.125377 4.809202 3.502665 0.000000 36 H 7.853036 8.730502 8.587343 5.259504 5.208004 37 H 9.127709 8.313723 9.264323 5.654116 6.806408 38 H 11.028647 9.041967 10.877419 7.036151 8.933891 39 H 9.453416 7.321485 9.463878 5.025850 8.083215 40 H 7.139946 6.421216 7.561542 2.776981 5.630766 41 H 3.363077 5.298583 4.172472 3.177005 4.518756 42 H 3.383904 8.037459 4.816947 6.932149 6.048104 43 H 2.131885 8.047890 4.133113 6.555888 4.557099 44 H 2.787649 5.156055 2.701680 3.637421 2.575940 45 H 4.093568 4.586332 3.795195 2.552128 3.022831 46 H 4.244899 7.387739 6.231190 2.675534 3.059591 47 H 4.434742 8.578280 6.847062 3.910619 2.518636 48 H 3.076732 7.890725 5.746372 3.774076 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317669 0.000000 38 H 4.710002 2.458071 0.000000 39 H 6.280639 4.949821 4.294459 0.000000 40 H 4.741524 4.290161 4.949889 2.472450 0.000000 41 H 8.230985 8.829875 10.121418 7.383951 5.482413 42 H 11.088501 12.237720 13.923325 11.611116 9.522184 43 H 9.710576 11.139641 13.116447 11.558266 9.248994 44 H 6.064618 7.097691 9.047647 8.299359 6.114680 45 H 4.854304 5.511756 7.327122 6.669154 4.602735 46 H 5.806692 6.889482 8.470136 6.394146 4.056609 47 H 5.354161 6.961381 8.863209 7.540355 5.150528 48 H 6.693263 8.112028 9.929969 8.103346 5.716701 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461776 5.954642 4.498826 0.000000 45 H 4.572742 7.183112 6.061510 1.771510 0.000000 46 H 3.491720 6.394748 6.057117 4.763913 4.402880 47 H 4.895607 6.878811 5.992311 4.923312 4.823432 48 H 3.557429 5.140400 4.555954 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307470 0.0724190 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4993370350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000043 -0.000014 0.000022 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 3.44D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2449 1408. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000275 -0.000000465 -0.000000549 2 9 0.000000159 0.000000008 0.000000086 3 9 0.000000453 0.000000945 0.000000528 4 8 -0.000000338 0.000000355 0.000000122 5 7 0.000000338 -0.000000335 0.000000492 6 7 -0.000000946 0.000000269 0.000000492 7 7 -0.000000629 0.000000852 0.000000937 8 7 0.000000367 -0.000000376 0.000000235 9 7 -0.000000342 -0.000000459 0.000000083 10 6 -0.000000491 -0.000000180 0.000000397 11 6 0.000000307 0.000000594 0.000000472 12 6 -0.000000399 0.000000112 0.000000505 13 6 0.000000786 0.000000065 -0.000000362 14 6 -0.000000069 -0.000000394 -0.000000281 15 6 0.000000889 0.000000100 -0.000000434 16 6 -0.000000333 -0.000000053 -0.000000548 17 6 -0.000000171 -0.000000833 -0.000000278 18 6 -0.000000208 -0.000000182 -0.000000609 19 6 -0.000000278 -0.000000334 -0.000000112 20 6 -0.000000155 -0.000000472 -0.000000120 21 6 -0.000000381 -0.000000361 -0.000000512 22 6 -0.000000216 -0.000000694 -0.000000135 23 6 -0.000000542 -0.000000269 -0.000000264 24 6 0.000000054 -0.000000277 -0.000000028 25 6 -0.000000487 -0.000000215 -0.000000078 26 6 0.000000097 0.000000373 0.000000121 27 6 0.000000180 0.000000653 0.000000180 28 6 0.000000868 0.000000464 -0.000000031 29 6 0.000000421 0.000000684 0.000000457 30 6 0.000000303 0.000000431 -0.000000012 31 6 0.000000309 0.000000037 0.000000220 32 1 -0.000000496 0.000000323 0.000000856 33 1 -0.000000285 0.000000118 0.000000495 34 1 -0.000000028 0.000000009 0.000000131 35 1 0.000000218 -0.000000150 -0.000000407 36 1 -0.000000260 -0.000000810 -0.000000519 37 1 -0.000000542 -0.000000632 -0.000000495 38 1 -0.000000511 -0.000000721 -0.000000330 39 1 -0.000000140 -0.000000051 0.000000038 40 1 -0.000000032 -0.000000013 -0.000000226 41 1 0.000000397 0.000000486 0.000000169 42 1 0.000000615 0.000000747 0.000000205 43 1 0.000000408 0.000000351 0.000000024 44 1 -0.000000185 0.000000006 0.000000103 45 1 -0.000000133 -0.000000092 0.000000124 46 1 0.000000315 0.000000143 -0.000000361 47 1 0.000000332 -0.000000072 -0.000000531 48 1 0.000000507 0.000000313 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000946 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000134 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= 4.23D-11 DEPred=-3.08D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.99651896D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30595 0.69405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28148 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56707 0.00000 0.00000 -0.00000 0.00000 2.56707 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.005055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973654 7.928264 6.666311 2 9 0 -2.012120 10.806883 2.820635 3 9 0 2.347911 9.408330 -0.072985 4 8 0 1.087450 8.426216 4.446916 5 7 0 1.127622 11.186065 5.097257 6 7 0 2.117649 10.906735 5.974746 7 7 0 2.737472 12.579334 4.591093 8 7 0 -0.487018 7.382626 6.488847 9 7 0 3.761087 4.252819 12.000358 10 6 0 3.055635 11.765400 5.631110 11 6 0 1.519839 12.182341 4.282820 12 6 0 -0.105028 10.428599 5.106128 13 6 0 -0.056476 9.192655 4.168624 14 6 0 -1.346588 8.331824 4.367062 15 6 0 -1.353556 7.107243 3.441432 16 6 0 -1.470729 7.876735 5.798019 17 6 0 -2.190367 7.235990 8.031297 18 6 0 -0.870751 7.018994 7.765151 19 6 0 2.981817 4.724039 11.286734 20 6 0 0.123777 6.437854 8.684454 21 6 0 -0.112278 6.381080 10.061840 22 6 0 0.818480 5.818522 10.917101 23 6 0 2.013417 5.306791 10.403154 24 6 0 2.264260 5.366901 9.030220 25 6 0 1.324759 5.928636 8.182380 26 6 0 0.058013 9.654069 2.719147 27 6 0 1.168241 9.311362 1.951939 28 6 0 1.265847 9.754688 0.644579 29 6 0 0.293956 10.539141 0.050132 30 6 0 -0.818774 10.888942 0.804417 31 6 0 -0.913280 10.444069 2.109440 32 1 0 4.001416 11.812021 6.152071 33 1 0 0.892640 12.581550 3.498822 34 1 0 0.947404 8.008158 5.317033 35 1 0 -2.208159 8.960427 4.132019 36 1 0 -2.740292 7.011948 8.932392 37 1 0 -1.024560 6.795668 10.475509 38 1 0 0.629799 5.780334 11.983594 39 1 0 3.192108 4.971473 8.633565 40 1 0 1.514488 5.971008 7.117140 41 1 0 1.950677 8.702566 2.383670 42 1 0 0.410659 10.865260 -0.976105 43 1 0 -1.614028 11.500588 0.395481 44 1 0 -0.926970 11.085926 4.822154 45 1 0 -0.255367 10.104999 6.135539 46 1 0 -0.463366 6.500805 3.615246 47 1 0 -2.237242 6.493071 3.627219 48 1 0 -1.365177 7.414061 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899001 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467693 3.896763 5.601861 2.835723 0.000000 6 N 5.938932 5.197439 6.234844 3.090072 1.352097 7 N 7.652185 5.369797 5.653375 4.471213 2.188382 8 N 2.551974 5.244735 7.429532 2.781639 4.360016 9 N 9.344394 12.670950 13.203862 9.034383 10.132021 10 C 7.221328 5.873641 6.212355 4.052927 2.082753 11 C 6.630964 4.062586 5.230094 3.784490 1.345253 12 C 4.112768 3.000596 5.820745 2.422004 1.446810 13 C 4.043149 2.871819 4.880455 1.404793 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847284 15 C 3.701167 3.808731 5.598839 2.951135 5.053196 16 C 1.736481 4.212326 7.169135 2.944773 4.265462 17 C 1.719293 6.319339 9.539099 5.000851 5.934706 18 C 2.540949 6.332382 8.803698 4.101891 5.336257 19 C 8.190422 11.559205 12.303969 8.004865 9.138132 20 C 3.986014 7.618060 9.511217 4.779015 6.034998 21 C 4.702220 8.696676 10.859625 6.095023 7.019425 22 C 6.074579 9.922137 11.662242 6.981097 7.923174 23 C 6.760695 10.195614 11.255399 6.787121 7.968880 24 C 6.291613 9.297299 9.960346 5.634800 7.114972 25 C 4.977282 7.979998 9.016994 4.499769 6.098968 26 C 5.267781 2.371652 3.619395 2.356384 3.024315 27 C 6.426006 3.620209 2.345494 2.648569 3.661856 28 C 7.587520 4.072764 1.343772 4.031678 4.679133 29 C 7.827373 3.614604 2.347897 4.942245 5.156256 30 C 6.911651 2.344343 3.604156 4.792339 4.722839 31 C 5.598169 1.358265 4.058460 3.679462 3.693628 32 H 7.999976 6.947761 6.874819 4.781467 3.124604 33 H 6.828930 3.470880 4.994492 4.266571 2.134850 34 H 4.147485 4.777410 5.742316 0.975443 3.190592 35 H 2.841475 2.273226 6.216145 3.353443 4.124631 36 H 2.455447 7.230861 10.617405 6.063931 6.862381 37 H 4.426255 8.698403 11.378502 6.592663 7.268636 38 H 6.772886 10.779877 12.707296 8.000729 8.768774 39 H 7.115429 9.743005 9.808281 5.821758 7.442361 40 H 4.917064 7.367673 8.012970 3.652466 5.605928 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859235 4.504276 2.586739 5.984659 6.123943 43 H 7.343936 2.553640 4.504883 5.758808 5.451813 44 H 4.190544 2.293794 6.123851 3.357491 2.075345 45 H 3.522638 3.816728 6.768174 2.733664 2.039459 46 H 4.200974 4.644605 5.473576 2.608431 5.165198 47 H 3.440662 4.394341 6.573727 3.932242 5.958818 48 H 4.593696 3.480168 4.883791 3.354585 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412248 6.403482 0.000000 9 N 9.125979 11.192670 7.630127 0.000000 10 C 1.317273 1.358438 5.700422 9.874404 0.000000 11 C 2.201627 1.317294 5.650779 11.289859 2.085760 12 C 2.433804 3.601489 3.366865 10.030828 3.471661 13 C 3.305596 4.410693 2.974056 10.015580 4.294544 14 C 4.606056 5.896700 2.478267 10.049569 5.724231 15 C 5.736120 6.928348 3.180167 10.371235 6.777468 16 C 4.699850 6.424957 1.299644 8.886714 5.969719 17 C 6.021857 8.041761 2.302618 7.750649 7.334642 18 C 5.220212 7.349238 1.381460 6.858763 6.519126 19 C 8.196934 10.324581 6.490040 1.156965 9.031738 20 C 5.593651 7.829737 2.467054 5.385129 6.804516 21 C 6.492955 8.744627 3.729585 4.826003 7.658847 22 C 7.211423 9.455659 4.874442 3.504826 8.265102 23 C 7.140101 9.337783 5.087540 2.591576 8.097670 24 C 6.328284 8.482274 4.253382 3.507619 7.288416 25 C 5.503071 7.689271 2.874835 4.829183 6.600963 26 C 4.050950 4.386440 4.434766 11.359011 4.682199 27 C 4.430526 4.484112 5.200331 11.544801 4.808415 28 C 5.519371 5.071417 6.546349 12.862757 5.666727 29 C 6.209833 5.545582 7.213221 13.940830 6.346486 30 C 5.946024 5.462895 6.687082 13.797187 6.251095 31 C 4.933678 4.903666 5.360349 12.570264 5.468122 32 H 2.097514 2.150111 6.314982 9.560426 1.080776 33 H 3.230457 2.143937 6.154065 12.242216 3.145044 34 H 3.194340 4.962558 1.954995 8.166163 4.319739 35 H 5.088848 6.145445 3.317593 10.940943 6.150014 36 H 6.893231 8.935802 3.344482 7.700203 8.190637 37 H 6.857931 9.068077 4.065335 5.629712 8.050740 38 H 8.037409 10.262444 5.831541 3.484041 9.058683 39 H 6.591746 8.627156 4.893817 3.489341 7.429051 40 H 5.101987 7.179595 2.528527 5.643155 6.177248 41 H 4.216878 4.530021 4.953492 10.749815 4.598668 42 H 7.157504 6.272623 8.286138 14.944509 7.173663 43 H 6.738417 6.140228 7.440220 14.700177 7.020519 44 H 3.260411 3.963810 4.084832 10.963386 4.120344 45 H 2.509948 4.179083 2.754960 9.207389 3.738196 46 H 5.625042 6.938743 3.005953 9.654510 6.645527 47 H 6.629961 7.919560 3.470375 10.540784 7.734829 48 H 6.094977 6.952543 4.187818 11.337954 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975881 2.527190 1.506704 2.481803 17 C 7.230705 4.806038 4.827243 3.916559 4.667299 18 C 6.670960 4.391144 4.280521 3.673820 4.351486 19 C 10.335302 8.959381 8.936848 8.923736 9.274906 20 C 7.370380 5.364962 5.292839 4.938519 5.488157 21 C 8.349581 6.398558 6.529783 6.144869 6.774797 22 C 9.219750 7.474830 7.595543 7.342154 7.890765 23 C 9.218205 7.666760 7.632416 7.541543 7.940006 24 C 8.339196 6.828822 6.607369 6.601063 6.881273 25 C 7.372479 5.635360 5.354612 5.240998 5.571272 26 C 3.312729 2.514789 1.525449 2.537097 3.000091 27 C 3.714721 3.580271 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765107 4.657535 29 C 4.703036 5.072919 4.347160 5.118546 5.098347 30 C 4.386489 4.384755 3.844005 4.416999 4.641239 31 C 3.696652 3.103813 2.557418 3.121889 3.619732 32 H 3.128812 4.457660 5.221267 6.625645 7.626154 33 H 1.080463 2.866003 3.582466 4.881409 5.917493 34 H 4.338327 2.647760 1.931231 2.503918 3.102248 35 H 4.929649 2.743644 2.164488 1.092105 2.154425 36 H 8.154766 5.767011 5.886582 4.952447 5.664165 37 H 8.592998 6.547822 6.816123 6.306870 7.048656 38 H 10.053844 8.333419 8.555038 8.272108 8.869211 39 H 8.586157 7.286573 6.950351 7.077766 7.223767 40 H 6.827449 5.151420 4.641195 4.617591 4.798702 41 H 3.987635 3.823205 2.730369 3.865650 3.818622 42 H 5.533650 6.119655 5.429923 6.168926 6.062160 43 H 5.039575 5.061269 4.689257 5.087833 5.352304 44 H 2.734937 1.090096 2.183880 2.822811 4.233000 45 H 3.301405 1.089498 2.177311 2.731744 4.177412 46 H 6.054636 4.216480 2.778101 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884427 4.246135 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028602 2.501399 3.717469 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434612 2.793559 24 C 5.540445 4.933056 3.762726 2.453572 2.418297 25 C 4.158729 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254699 5.767875 10.308122 6.777408 27 C 4.880026 7.248862 6.573117 10.557982 7.394235 28 C 6.129723 8.535389 7.921592 11.895691 8.771848 29 C 6.575768 8.987861 8.559760 12.934498 9.560389 30 C 5.868092 8.212985 7.964360 12.740860 9.099208 31 C 4.528529 6.855006 6.612112 11.494053 7.768916 32 H 6.749534 7.925259 7.022332 8.811574 7.094414 33 H 5.745181 7.656583 7.228633 11.258628 8.076319 34 H 2.469006 4.220081 3.205841 7.110669 3.805751 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204015 6.596968 2.931544 37 H 4.821482 2.743568 2.723889 4.582662 2.157449 38 H 6.860646 5.068819 4.645556 2.670836 3.401869 39 H 6.182469 5.870418 4.631772 2.672967 3.401105 40 H 3.779339 4.020176 2.684690 4.592766 2.146741 41 H 4.903652 7.155053 6.305174 9.805941 6.940199 42 H 7.639350 10.053369 9.635629 13.953590 10.630646 43 H 6.506940 8.764967 8.657320 13.625814 9.867032 44 H 3.398072 5.168827 5.020391 9.876387 6.134004 45 H 2.560505 3.945799 3.543693 8.122124 4.482039 46 H 2.769921 4.798389 4.201928 8.595227 5.103487 47 H 2.685971 4.466545 4.389347 9.435901 5.581495 48 H 3.436685 5.699900 5.408053 10.257131 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082741 9.042478 7.942102 6.732787 27 C 8.717613 9.627897 9.390098 8.176924 7.091243 28 C 10.097786 11.009917 10.750463 9.516748 8.453437 29 C 10.848446 11.859612 11.726854 10.548751 9.404933 30 C 10.320845 11.430492 11.459384 10.376024 9.145147 31 C 8.966056 10.097999 10.185425 9.152682 7.891677 32 H 7.855183 8.292082 8.021338 7.269183 6.775017 33 H 9.084541 10.038671 10.091980 9.193958 8.147619 34 H 5.126744 6.014308 5.856825 4.743217 3.560481 35 H 6.797686 8.066564 8.396303 7.543761 6.170794 36 H 2.929181 4.245962 5.260080 5.268898 4.273257 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282474 9.078493 8.709039 7.443227 6.458444 42 H 11.925501 12.926107 12.765303 11.566950 10.444314 43 H 11.040974 12.202765 12.315641 11.279271 10.015933 44 H 7.088978 8.242604 8.555223 7.784537 6.554315 45 H 5.413306 6.510789 6.810486 6.097317 4.912063 46 H 6.457258 7.444847 7.323649 6.168276 4.937964 47 H 6.777341 7.933148 8.086325 7.122092 5.809986 48 H 7.837642 8.941643 8.944156 7.835795 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656161 5.649893 6.484476 7.252527 7.258355 33 H 3.142394 3.628076 4.034493 4.052569 3.612987 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759145 4.034350 4.986162 5.041301 4.089315 36 H 7.308607 8.324101 9.605188 10.027078 9.208002 37 H 8.336881 9.153597 10.518981 11.155293 10.503679 38 H 10.057969 10.648576 12.032179 12.851714 12.376197 39 H 8.168818 8.220389 9.508603 10.633604 10.601848 40 H 5.918497 6.160938 7.501474 8.502949 8.335507 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955989 4.024018 45 H 3.460243 4.489881 5.708543 6.125554 5.417828 46 H 3.319323 3.650748 4.733159 5.439828 5.223296 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673697 3.195873 3.932200 4.244263 3.860174 31 32 33 34 35 31 C 0.000000 32 H 6.509101 0.000000 33 H 3.124188 4.158894 0.000000 34 H 4.436717 4.949106 4.921870 0.000000 35 H 2.822894 7.125379 4.809202 3.502664 0.000000 36 H 7.853032 8.730493 8.587336 5.259502 5.208006 37 H 9.127668 8.313624 9.264245 5.654083 6.806391 38 H 11.028619 9.041886 10.877361 7.036129 8.933882 39 H 9.453450 7.321604 9.463953 5.025887 8.083227 40 H 7.139986 6.421340 7.561626 2.777040 5.630780 41 H 3.363077 5.298593 4.172472 3.177008 4.518754 42 H 3.383904 8.037462 4.816942 6.932151 6.048101 43 H 2.131886 8.047890 4.133109 6.555889 4.557096 44 H 2.787648 5.156053 2.701680 3.637422 2.575942 45 H 4.093567 4.586327 3.795194 2.552127 3.022836 46 H 4.244904 7.387746 6.231193 2.675531 3.059591 47 H 4.434740 8.578285 6.847059 3.910618 2.518633 48 H 3.076732 7.890725 5.746367 3.774070 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317698 0.000000 38 H 4.710013 2.458074 0.000000 39 H 6.280621 4.949822 4.294459 0.000000 40 H 4.741503 4.290160 4.949889 2.472452 0.000000 41 H 8.230987 8.829845 10.121398 7.383996 5.482464 42 H 11.088500 12.237684 13.923301 11.611156 9.522225 43 H 9.710573 11.139601 13.116419 11.558301 9.249031 44 H 6.064610 7.097624 9.047600 8.299409 6.114742 45 H 4.854298 5.511685 7.327073 6.669206 4.602805 46 H 5.806695 6.889492 8.470145 6.394128 4.056582 47 H 5.354171 6.961411 8.863234 7.540331 5.150493 48 H 6.693269 8.112032 9.929974 8.103335 5.716686 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954641 4.498825 0.000000 45 H 4.572742 7.183111 6.061510 1.771511 0.000000 46 H 3.491724 6.394755 6.057123 4.763915 4.402881 47 H 4.895606 6.878809 5.992309 4.923311 4.823435 48 H 3.557422 5.140399 4.555956 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991700591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000035 0.000008 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2446 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000000506 -0.000000508 2 9 0.000000097 0.000000035 -0.000000001 3 9 0.000000576 0.000000885 0.000000420 4 8 -0.000000066 0.000000263 0.000000154 5 7 0.000000034 0.000000020 0.000000407 6 7 -0.000000663 0.000000223 0.000000350 7 7 -0.000000401 0.000000609 0.000000728 8 7 0.000000075 -0.000000248 -0.000000213 9 7 -0.000000431 -0.000000376 -0.000000041 10 6 -0.000000335 0.000000041 0.000000797 11 6 -0.000000276 0.000000214 0.000000624 12 6 -0.000000173 0.000000114 0.000000281 13 6 0.000000361 0.000000084 -0.000000085 14 6 0.000000087 -0.000000148 -0.000000243 15 6 0.000000578 0.000000064 -0.000000388 16 6 -0.000000004 -0.000000200 -0.000000325 17 6 -0.000000357 -0.000000596 -0.000000344 18 6 -0.000000090 -0.000000325 -0.000000557 19 6 -0.000000327 -0.000000362 -0.000000084 20 6 -0.000000170 -0.000000442 -0.000000134 21 6 -0.000000410 -0.000000488 -0.000000321 22 6 -0.000000361 -0.000000616 -0.000000234 23 6 -0.000000316 -0.000000383 -0.000000110 24 6 -0.000000043 -0.000000231 -0.000000020 25 6 -0.000000206 -0.000000195 -0.000000233 26 6 0.000000179 0.000000305 0.000000106 27 6 0.000000307 0.000000544 0.000000191 28 6 0.000000612 0.000000597 0.000000165 29 6 0.000000474 0.000000633 0.000000305 30 6 0.000000345 0.000000411 0.000000073 31 6 0.000000313 0.000000157 0.000000089 32 1 -0.000000419 0.000000337 0.000000864 33 1 -0.000000183 0.000000230 0.000000537 34 1 0.000000053 0.000000074 0.000000001 35 1 0.000000159 -0.000000145 -0.000000334 36 1 -0.000000277 -0.000000756 -0.000000556 37 1 -0.000000498 -0.000000728 -0.000000435 38 1 -0.000000565 -0.000000748 -0.000000292 39 1 -0.000000042 -0.000000023 -0.000000008 40 1 0.000000034 -0.000000009 -0.000000156 41 1 0.000000385 0.000000518 0.000000216 42 1 0.000000605 0.000000741 0.000000260 43 1 0.000000365 0.000000361 0.000000064 44 1 -0.000000180 -0.000000067 0.000000137 45 1 -0.000000218 -0.000000123 0.000000089 46 1 0.000000418 0.000000127 -0.000000347 47 1 0.000000419 -0.000000082 -0.000000564 48 1 0.000000524 0.000000209 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000050 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.23D-11 DEPred=-7.01D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.22352363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90799 0.09201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56707 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 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0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 -0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 -0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 -0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.762092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973653 7.928268 6.666312 2 9 0 -2.012118 10.806884 2.820637 3 9 0 2.347911 9.408331 -0.072985 4 8 0 1.087450 8.426214 4.446915 5 7 0 1.127623 11.186066 5.097253 6 7 0 2.117655 10.906736 5.974736 7 7 0 2.737466 12.579341 4.591084 8 7 0 -0.487019 7.382624 6.488847 9 7 0 3.761083 4.252816 12.000361 10 6 0 3.055637 11.765404 5.631097 11 6 0 1.519832 12.182345 4.282817 12 6 0 -0.105025 10.428597 5.106130 13 6 0 -0.056475 9.192654 4.168624 14 6 0 -1.346587 8.331823 4.367062 15 6 0 -1.353555 7.107241 3.441433 16 6 0 -1.470729 7.876734 5.798020 17 6 0 -2.190367 7.235993 8.031298 18 6 0 -0.870752 7.018994 7.765152 19 6 0 2.981815 4.724037 11.286736 20 6 0 0.123776 6.437853 8.684455 21 6 0 -0.112282 6.381075 10.061841 22 6 0 0.818476 5.818516 10.917102 23 6 0 2.013415 5.306789 10.403156 24 6 0 2.264260 5.366903 9.030222 25 6 0 1.324760 5.928639 8.182383 26 6 0 0.058014 9.654068 2.719148 27 6 0 1.168242 9.311361 1.951940 28 6 0 1.265848 9.754689 0.644579 29 6 0 0.293957 10.539143 0.050134 30 6 0 -0.818773 10.888944 0.804419 31 6 0 -0.913278 10.444070 2.109441 32 1 0 4.001421 11.812026 6.152053 33 1 0 0.892628 12.581554 3.498823 34 1 0 0.947404 8.008154 5.317031 35 1 0 -2.208158 8.960426 4.132019 36 1 0 -2.740292 7.011953 8.932395 37 1 0 -1.024565 6.795660 10.475509 38 1 0 0.629793 5.780324 11.983595 39 1 0 3.192110 4.971479 8.633568 40 1 0 1.514492 5.971014 7.117143 41 1 0 1.950677 8.702565 2.383670 42 1 0 0.410660 10.865263 -0.976103 43 1 0 -1.614026 11.500591 0.395484 44 1 0 -0.926970 11.085922 4.822160 45 1 0 -0.255358 10.104996 6.135542 46 1 0 -0.463366 6.500803 3.615247 47 1 0 -2.237242 6.493071 3.627219 48 1 0 -1.365175 7.414060 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899000 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654700 4.233166 4.794039 0.000000 5 N 5.467692 3.896759 5.601858 2.835725 0.000000 6 N 5.938937 5.197436 6.234834 3.090072 1.352097 7 N 7.652185 5.369789 5.653370 4.471219 2.188382 8 N 2.551974 5.244735 7.429533 2.781640 4.360020 9 N 9.344394 12.670951 13.203865 9.034385 10.132027 10 C 7.221331 5.873635 6.212344 4.052929 2.082753 11 C 6.630960 4.062578 5.230094 3.784495 1.345253 12 C 4.112766 3.000597 5.820745 2.422004 1.446810 13 C 4.043148 2.871820 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437176 3.847284 15 C 3.701168 3.808733 5.598839 2.951134 5.053196 16 C 1.736481 4.212325 7.169135 2.944774 4.265464 17 C 1.719293 6.319337 9.539100 5.000851 5.934707 18 C 2.540949 6.332381 8.803699 4.101892 5.336260 19 C 8.190422 11.559205 12.303971 8.004866 9.138137 20 C 3.986014 7.618060 9.511218 4.779016 6.035002 21 C 4.702219 8.696677 10.859628 6.095026 7.019433 22 C 6.074579 9.922138 11.662245 6.981100 7.923182 23 C 6.760695 10.195614 11.255402 6.787122 7.968885 24 C 6.291613 9.297298 9.960347 5.634800 7.114973 25 C 4.977282 7.979996 9.016994 4.499768 6.098969 26 C 5.267780 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648569 3.661853 28 C 7.587519 4.072764 1.343772 4.031678 4.679129 29 C 7.827373 3.614604 2.347897 4.942245 5.156251 30 C 6.911650 2.344343 3.604156 4.792338 4.722834 31 C 5.598167 1.358265 4.058460 3.679462 3.693623 32 H 7.999982 6.947755 6.874805 4.781469 3.124604 33 H 6.828923 3.470870 4.994498 4.266577 2.134850 34 H 4.147485 4.777410 5.742316 0.975443 3.190597 35 H 2.841475 2.273227 6.216144 3.353443 4.124631 36 H 2.455447 7.230859 10.617405 6.063932 6.862382 37 H 4.426254 8.698405 11.378505 6.592667 7.268646 38 H 6.772885 10.779879 12.707300 8.000732 8.768784 39 H 7.115429 9.743003 9.808282 5.821757 7.442360 40 H 4.917065 7.367671 8.012969 3.652463 5.605924 41 H 6.571879 4.508087 2.586707 2.253556 3.769447 42 H 8.859234 4.504276 2.586739 5.984658 6.123937 43 H 7.343934 2.553640 4.504883 5.758808 5.451807 44 H 4.190536 2.293797 6.123855 3.357491 2.075345 45 H 3.522639 3.816732 6.768172 2.733661 2.039459 46 H 4.200975 4.644607 5.473578 2.608431 5.165198 47 H 3.440665 4.394342 6.573727 3.932242 5.958819 48 H 4.593698 3.480171 4.883791 3.354583 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403489 0.000000 9 N 9.125988 11.192685 7.630128 0.000000 10 C 1.317273 1.358438 5.700430 9.874419 0.000000 11 C 2.201627 1.317294 5.650782 11.289868 2.085760 12 C 2.433803 3.601489 3.366865 10.030827 3.471660 13 C 3.305595 4.410694 2.974056 10.015580 4.294544 14 C 4.606057 5.896701 2.478267 10.049569 5.724232 15 C 5.736120 6.928349 3.180166 10.371235 6.777468 16 C 4.699855 6.424959 1.299644 8.886714 5.969724 17 C 6.021865 8.041764 2.302618 7.750649 7.334650 18 C 5.220220 7.349245 1.381460 6.858763 6.519135 19 C 8.196944 10.324595 6.490041 1.156965 9.031753 20 C 5.593661 7.829746 2.467054 5.385129 6.804528 21 C 6.492969 8.744641 3.729586 4.826003 7.658864 22 C 7.211437 9.455674 4.874443 3.504826 8.265120 23 C 7.140110 9.337796 5.087541 2.591576 8.097684 24 C 6.328288 8.482283 4.253381 3.507619 7.288425 25 C 5.503074 7.689278 2.874835 4.829183 6.600970 26 C 4.050945 4.386437 4.434767 11.359013 4.682193 27 C 4.430519 4.484110 5.200331 11.544803 4.808408 28 C 5.519362 5.071412 6.546350 12.862759 5.666716 29 C 6.209823 5.545572 7.213222 13.940832 6.346474 30 C 5.946016 5.462884 6.687082 13.797188 6.251084 31 C 4.933672 4.903658 5.360349 12.570265 5.468114 32 H 2.097515 2.150111 6.314992 9.560446 1.080776 33 H 3.230457 2.143937 6.154067 12.242224 3.145044 34 H 3.194345 4.962567 1.954996 8.166165 4.319746 35 H 5.088849 6.145444 3.317593 10.940944 6.150014 36 H 6.893238 8.935805 3.344482 7.700203 8.190644 37 H 6.857948 9.068093 4.065336 5.629712 8.050760 38 H 8.037426 10.262462 5.831542 3.484041 9.058704 39 H 6.591746 8.627163 4.893816 3.489341 7.429056 40 H 5.101985 7.179597 2.528525 5.643155 6.177249 41 H 4.216872 4.530023 4.953493 10.749818 4.598663 42 H 7.157494 6.272612 8.286138 14.944511 7.173650 43 H 6.738410 6.140215 7.440221 14.700178 7.020507 44 H 3.260411 3.963809 4.084828 10.963382 4.120344 45 H 2.509948 4.179082 2.754959 9.207384 3.738196 46 H 5.625042 6.938746 3.005952 9.654509 6.645529 47 H 6.629962 7.919560 3.470375 10.540785 7.734830 48 H 6.094974 6.952541 4.187817 11.337954 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975880 2.527190 1.506703 2.481804 17 C 7.230705 4.806036 4.827242 3.916559 4.667300 18 C 6.670963 4.391142 4.280521 3.673820 4.351486 19 C 10.335310 8.959380 8.936849 8.923736 9.274906 20 C 7.370385 5.364960 5.292839 4.938519 5.488157 21 C 8.349590 6.398559 6.529785 6.144870 6.774797 22 C 9.219759 7.474831 7.595545 7.342154 7.890764 23 C 9.218213 7.666759 7.632416 7.541543 7.940006 24 C 8.339201 6.828818 6.607368 6.601063 6.881274 25 C 7.372482 5.635356 5.354611 5.240998 5.571273 26 C 3.312727 2.514789 1.525449 2.537097 3.000092 27 C 3.714721 3.580271 2.535294 3.621695 3.665541 28 C 4.381187 4.715812 3.805695 4.765107 4.657536 29 C 4.703030 5.072919 4.347160 5.118547 5.098348 30 C 4.386481 4.384755 3.844005 4.417000 4.641240 31 C 3.696646 3.103813 2.557418 3.121890 3.619733 32 H 3.128812 4.457660 5.221266 6.625647 7.626154 33 H 1.080463 2.866002 3.582467 4.881407 5.917493 34 H 4.338334 2.647760 1.931231 2.503917 3.102245 35 H 4.929647 2.743645 2.164489 1.092105 2.154425 36 H 8.154764 5.767009 5.886581 4.952447 5.664166 37 H 8.593007 6.547826 6.816126 6.306871 7.048655 38 H 10.053856 8.333422 8.555041 8.272109 8.869211 39 H 8.586160 7.286567 6.950349 7.077765 7.223768 40 H 6.827449 5.151413 4.641192 4.617589 4.798703 41 H 3.987638 3.823205 2.730368 3.865650 3.818622 42 H 5.533644 6.119655 5.429923 6.168927 6.062162 43 H 5.039565 5.061269 4.689257 5.087834 5.352306 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177414 46 H 6.054638 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714011 3.512352 2.172935 1.092074 48 H 5.884425 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434612 2.793559 24 C 5.540445 4.933057 3.762726 2.453572 2.418297 25 C 4.158728 3.753414 2.486610 3.719396 1.397762 26 C 3.869809 6.254698 5.767875 10.308123 6.777408 27 C 4.880026 7.248862 6.573118 10.557984 7.394236 28 C 6.129724 8.535389 7.921593 11.895693 8.771849 29 C 6.575768 8.987861 8.559760 12.934499 9.560389 30 C 5.868092 8.212984 7.964359 12.740861 9.099208 31 C 4.528529 6.855005 6.612111 11.494054 7.768916 32 H 6.749540 7.925269 7.022344 8.811593 7.094429 33 H 5.745179 7.656579 7.228633 11.258635 8.076321 34 H 2.469006 4.220081 3.205842 7.110670 3.805752 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204016 6.596968 2.931544 37 H 4.821483 2.743566 2.723890 4.582662 2.157450 38 H 6.860646 5.068818 4.645557 2.670836 3.401870 39 H 6.182468 5.870419 4.631772 2.672967 3.401105 40 H 3.779338 4.020178 2.684690 4.592766 2.146741 41 H 4.903652 7.155053 6.305174 9.805943 6.940201 42 H 7.639350 10.053369 9.635629 13.953592 10.630647 43 H 6.506940 8.764966 8.657320 13.625815 9.867032 44 H 3.398067 5.168819 5.020385 9.876382 6.133998 45 H 2.560507 3.945799 3.543691 8.122119 4.482035 46 H 2.769921 4.798390 4.201927 8.595226 5.103486 47 H 2.685971 4.466547 4.389348 9.435901 5.581496 48 H 3.436685 5.699901 5.408053 10.257130 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040935 9.082743 9.042479 7.942101 6.732786 27 C 8.717615 9.627899 9.390100 8.176924 7.091243 28 C 10.097788 11.009919 10.750465 9.516748 8.453437 29 C 10.848448 11.859614 11.726855 10.548751 9.404933 30 C 10.320847 11.430494 11.459385 10.376024 9.145147 31 C 8.966057 10.098000 10.185425 9.152682 7.891676 32 H 7.855204 8.292104 8.021357 7.269195 6.775027 33 H 9.084546 10.038677 10.091986 9.193962 8.147621 34 H 5.126747 6.014310 5.856827 4.743216 3.560480 35 H 6.797686 8.066565 8.396303 7.543761 6.170794 36 H 2.929179 4.245961 5.260080 5.268899 4.273258 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282477 9.078496 8.709041 7.443227 6.458444 42 H 11.925503 12.926109 12.765305 11.566951 10.444314 43 H 11.040976 12.202766 12.315641 11.279271 10.015933 44 H 7.088974 8.242601 8.555218 7.784530 6.554308 45 H 5.413306 6.510787 6.810481 6.097309 4.912055 46 H 6.457257 7.444845 7.323648 6.168276 4.937964 47 H 6.777341 7.933148 8.086326 7.122094 5.809988 48 H 7.837642 8.941642 8.944155 7.835795 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656155 5.649884 6.484464 7.252513 7.258343 33 H 3.142395 3.628081 4.034497 4.052568 3.612981 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759145 4.034349 4.986161 5.041301 4.089315 36 H 7.308606 8.324101 9.605188 10.027078 9.208001 37 H 8.336883 9.153600 10.518984 11.155296 10.503681 38 H 10.057972 10.648580 12.032182 12.851717 12.376199 39 H 8.168817 8.220388 9.508603 10.633603 10.601847 40 H 5.918495 6.160936 7.501473 8.502948 8.335505 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955993 4.024022 45 H 3.460244 4.489880 5.708542 6.125554 5.417830 46 H 3.319324 3.650749 4.733162 5.439831 5.223299 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195872 3.932200 4.244264 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949114 4.921876 0.000000 35 H 2.822894 7.125380 4.809197 3.502664 0.000000 36 H 7.853031 8.730504 8.587331 5.259503 5.208006 37 H 9.127671 8.313648 9.264251 5.654087 6.806393 38 H 11.028621 9.041913 10.877369 7.036133 8.933883 39 H 9.453449 7.321611 9.463956 5.025885 8.083226 40 H 7.139984 6.421343 7.561626 2.777036 5.630779 41 H 3.363077 5.298586 4.172480 3.177007 4.518753 42 H 3.383904 8.037446 4.816941 6.932150 6.048101 43 H 2.131886 8.047877 4.133099 6.555889 4.557096 44 H 2.787652 5.156053 2.701679 3.637421 2.575941 45 H 4.093570 4.586327 3.795194 2.552125 3.022841 46 H 4.244906 7.387747 6.231196 2.675528 3.059591 47 H 4.434741 8.578286 6.847058 3.910616 2.518633 48 H 3.076734 7.890722 5.746366 3.774066 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317693 0.000000 38 H 4.710011 2.458074 0.000000 39 H 6.280623 4.949822 4.294459 0.000000 40 H 4.741505 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829848 10.121402 7.383995 5.482462 42 H 11.088500 12.237687 13.923304 11.611156 9.522224 43 H 9.710571 11.139603 13.116421 11.558300 9.249030 44 H 6.064601 7.097622 9.047598 8.299402 6.114733 45 H 4.854297 5.511688 7.327073 6.669196 4.602794 46 H 5.806696 6.889491 8.470143 6.394129 4.056584 47 H 5.354174 6.961409 8.863233 7.540334 5.150497 48 H 6.693270 8.112032 9.929973 8.103335 5.716687 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771510 0.000000 46 H 3.491725 6.394758 6.057126 4.763915 4.402880 47 H 4.895605 6.878810 5.992310 4.923310 4.823437 48 H 3.557419 5.140401 4.555959 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991696278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000005 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000002 -0.000000544 -0.000000576 2 9 0.000000150 0.000000011 0.000000006 3 9 0.000000580 0.000000874 0.000000413 4 8 0.000000045 0.000000199 0.000000136 5 7 -0.000000151 -0.000000047 0.000000378 6 7 -0.000000346 0.000000198 0.000000474 7 7 -0.000000388 0.000000206 0.000000686 8 7 0.000000088 -0.000000293 -0.000000018 9 7 -0.000000389 -0.000000365 -0.000000034 10 6 -0.000000413 0.000000324 0.000000866 11 6 -0.000000111 0.000000566 0.000000589 12 6 -0.000000267 -0.000000050 0.000000202 13 6 0.000000253 0.000000094 -0.000000090 14 6 0.000000114 -0.000000148 -0.000000255 15 6 0.000000548 0.000000060 -0.000000406 16 6 -0.000000124 -0.000000073 -0.000000400 17 6 -0.000000097 -0.000000610 -0.000000446 18 6 -0.000000147 -0.000000382 -0.000000351 19 6 -0.000000227 -0.000000484 0.000000068 20 6 -0.000000188 -0.000000418 -0.000000261 21 6 -0.000000370 -0.000000510 -0.000000446 22 6 -0.000000441 -0.000000553 -0.000000188 23 6 -0.000000410 -0.000000300 -0.000000260 24 6 -0.000000114 -0.000000202 -0.000000202 25 6 -0.000000238 -0.000000193 -0.000000077 26 6 0.000000143 0.000000332 0.000000054 27 6 0.000000341 0.000000541 0.000000193 28 6 0.000000635 0.000000592 0.000000198 29 6 0.000000459 0.000000631 0.000000269 30 6 0.000000343 0.000000404 0.000000099 31 6 0.000000232 0.000000200 0.000000126 32 1 -0.000000467 0.000000326 0.000000864 33 1 -0.000000210 0.000000230 0.000000516 34 1 0.000000062 0.000000077 0.000000081 35 1 0.000000143 -0.000000111 -0.000000330 36 1 -0.000000283 -0.000000761 -0.000000569 37 1 -0.000000482 -0.000000675 -0.000000396 38 1 -0.000000530 -0.000000701 -0.000000261 39 1 -0.000000057 -0.000000077 0.000000003 40 1 0.000000031 -0.000000073 -0.000000156 41 1 0.000000391 0.000000528 0.000000214 42 1 0.000000605 0.000000743 0.000000250 43 1 0.000000361 0.000000355 0.000000066 44 1 -0.000000221 -0.000000016 0.000000069 45 1 -0.000000242 -0.000000159 0.000000122 46 1 0.000000428 0.000000126 -0.000000348 47 1 0.000000429 -0.000000072 -0.000000556 48 1 0.000000527 0.000000200 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000365 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 0.000000059 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= -4.09D-12 DEPred=-1.76D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.00389036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00001 0.00001 -3.11260 D5 1.22823 -0.00000 0.00000 0.00000 0.00000 1.22823 D6 -0.88294 0.00000 0.00000 0.00000 0.00000 -0.88294 D7 -2.97946 -0.00000 0.00000 0.00000 0.00000 -2.97946 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D11 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0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.154570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928256 6.666303 2 9 0 -2.012129 10.806864 2.820633 3 9 0 2.347922 9.408365 -0.072983 4 8 0 1.087458 8.426227 4.446918 5 7 0 1.127604 11.186073 5.097263 6 7 0 2.117618 10.906758 5.974771 7 7 0 2.737446 12.579361 4.591126 8 7 0 -0.487008 7.382616 6.488839 9 7 0 3.761073 4.252793 12.000359 10 6 0 3.055599 11.765433 5.631151 11 6 0 1.519824 12.182353 4.282832 12 6 0 -0.105041 10.428599 5.106125 13 6 0 -0.056473 9.192656 4.168620 14 6 0 -1.346577 8.331811 4.367053 15 6 0 -1.353527 7.107230 3.441423 16 6 0 -1.470720 7.876723 5.798010 17 6 0 -2.190357 7.235987 8.031292 18 6 0 -0.870741 7.018991 7.765144 19 6 0 2.981808 4.724018 11.286733 20 6 0 0.123784 6.437850 8.684450 21 6 0 -0.112222 6.381190 10.061848 22 6 0 0.818532 5.818626 10.917112 23 6 0 2.013412 5.306776 10.403152 24 6 0 2.264206 5.366774 9.030203 25 6 0 1.324711 5.928517 8.182362 26 6 0 0.058016 9.654072 2.719145 27 6 0 1.168249 9.311379 1.951938 28 6 0 1.265853 9.754709 0.644579 29 6 0 0.293954 10.539153 0.050133 30 6 0 -0.818782 10.888940 0.804416 31 6 0 -0.913284 10.444063 2.109438 32 1 0 4.001370 11.812068 6.152130 33 1 0 0.892633 12.581549 3.498820 34 1 0 0.947412 8.008165 5.317033 35 1 0 -2.208153 8.960404 4.132003 36 1 0 -2.740279 7.011940 8.932388 37 1 0 -1.024458 6.795875 10.475521 38 1 0 0.629892 5.780525 11.983615 39 1 0 3.192011 4.971254 8.633539 40 1 0 1.514399 5.970804 7.117111 41 1 0 1.950690 8.702589 2.383668 42 1 0 0.410655 10.865275 -0.976104 43 1 0 -1.614041 11.500578 0.395479 44 1 0 -0.926985 11.085921 4.822143 45 1 0 -0.255384 10.104999 6.135535 46 1 0 -0.463336 6.500796 3.615244 47 1 0 -2.237213 6.493054 3.627200 48 1 0 -1.365139 7.414052 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233163 4.794045 0.000000 5 N 5.467677 3.896764 5.601863 2.835720 0.000000 6 N 5.938907 5.197439 6.234866 3.090080 1.352096 7 N 7.652168 5.369809 5.653393 4.471216 2.188382 8 N 2.551974 5.244731 7.429536 2.781638 4.360016 9 N 9.344388 12.670953 13.203883 9.034392 10.132041 10 C 7.221304 5.873648 6.212385 4.052935 2.082753 11 C 6.630951 4.062596 5.230094 3.784487 1.345254 12 C 4.112754 3.000590 5.820744 2.422004 1.446810 13 C 4.043143 2.871816 4.880455 1.404792 2.497624 14 C 2.845479 2.993369 5.875561 2.437175 3.847284 15 C 3.701177 3.808730 5.598839 2.951132 5.053195 16 C 1.736481 4.212317 7.169136 2.944772 4.265458 17 C 1.719293 6.319326 9.539102 5.000848 5.934692 18 C 2.540947 6.332372 8.803701 4.101888 5.336249 19 C 8.190416 11.559207 12.303986 8.004873 9.138149 20 C 3.986011 7.618054 9.511224 4.779015 6.034997 21 C 4.702220 8.696633 10.859600 6.094986 7.019343 22 C 6.074579 9.922102 11.662223 6.981068 7.923109 23 C 6.760689 10.195613 11.255414 6.787126 7.968892 24 C 6.291604 9.297331 9.960395 5.634846 7.115063 25 C 4.977272 7.980032 9.017042 4.499821 6.099064 26 C 5.267775 2.371651 3.619395 2.356386 3.024317 27 C 6.426004 3.620208 2.345494 2.648574 3.661857 28 C 7.587517 4.072764 1.343772 4.031684 4.679136 29 C 7.827367 3.614604 2.347897 4.942249 5.156258 30 C 6.911642 2.344344 3.604157 4.792340 4.722843 31 C 5.598158 1.358265 4.058460 3.679463 3.693630 32 H 7.999949 6.947768 6.874861 4.781479 3.124603 33 H 6.828922 3.470892 4.994471 4.266561 2.134850 34 H 4.147480 4.777406 5.742323 0.975443 3.190590 35 H 2.841475 2.273220 6.216140 3.353442 4.124634 36 H 2.455451 7.230850 10.617408 6.063928 6.862368 37 H 4.426257 8.698323 11.378444 6.592594 7.268485 38 H 6.772889 10.779823 12.707258 8.000681 8.768666 39 H 7.115418 9.743064 9.808363 5.821837 7.442513 40 H 4.917049 7.367740 8.013055 3.652576 5.606106 41 H 6.571880 4.508087 2.586706 2.253563 3.769450 42 H 8.859229 4.504277 2.586739 5.984662 6.123946 43 H 7.343925 2.553642 4.504882 5.758810 5.451816 44 H 4.190535 2.293785 6.123844 3.357491 2.075345 45 H 3.522620 3.816718 6.768176 2.733665 2.039458 46 H 4.200981 4.644608 5.473586 2.608434 5.165199 47 H 3.440681 4.394333 6.573724 3.932243 5.958818 48 H 4.593707 3.480169 4.883783 3.354577 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412246 6.403482 0.000000 9 N 9.126001 11.192689 7.630126 0.000000 10 C 1.317273 1.358438 5.700419 9.874425 0.000000 11 C 2.201627 1.317294 5.650780 11.289878 2.085760 12 C 2.433802 3.601490 3.366870 10.030847 3.471660 13 C 3.305601 4.410699 2.974058 10.015589 4.294551 14 C 4.606056 5.896706 2.478267 10.049569 5.724235 15 C 5.736123 6.928354 3.180163 10.371226 6.777474 16 C 4.699843 6.424954 1.299645 8.886712 5.969713 17 C 6.021833 8.041743 2.302619 7.750642 7.334618 18 C 5.220197 7.349227 1.381459 6.858760 6.519110 19 C 8.196953 10.324596 6.490039 1.156965 9.031754 20 C 5.593645 7.829731 2.467054 5.385127 6.804507 21 C 6.492854 8.744526 3.729572 4.826003 7.658737 22 C 7.211341 9.455574 4.874433 3.504826 8.265009 23 C 7.140112 9.337792 5.087539 2.591577 8.097678 24 C 6.328394 8.482380 4.253390 3.507619 7.288532 25 C 5.503185 7.689378 2.874848 4.829183 6.601079 26 C 4.050961 4.386454 4.434767 11.359022 4.682215 27 C 4.430544 4.484128 5.200334 11.544816 4.808439 28 C 5.519391 5.071437 6.546352 12.862774 5.666754 29 C 6.209849 5.545603 7.213222 13.940844 6.346512 30 C 5.946035 5.462916 6.687081 13.797197 6.251115 31 C 4.933686 4.903683 5.360348 12.570273 5.468137 32 H 2.097514 2.150111 6.314978 9.560448 1.080776 33 H 3.230456 2.143938 6.154066 12.242234 3.145044 34 H 3.194345 4.962559 1.954994 8.166171 4.319744 35 H 5.088848 6.145453 3.317595 10.940945 6.150018 36 H 6.893204 8.935782 3.344482 7.700189 8.190608 37 H 6.857751 9.067896 4.065310 5.629716 8.050546 38 H 8.037275 10.262302 5.831528 3.484040 9.058531 39 H 6.591932 8.627342 4.893831 3.489340 7.429254 40 H 5.102200 7.179796 2.528550 5.643156 6.177467 41 H 4.216900 4.530034 4.953497 10.749833 4.598693 42 H 7.157521 6.272646 8.286139 14.944525 7.173690 43 H 6.738427 6.140249 7.440219 14.700186 7.020537 44 H 3.260407 3.963809 4.084840 10.963407 4.120341 45 H 2.509940 4.179079 2.754967 9.207410 3.738189 46 H 5.625050 6.938753 3.005947 9.654496 6.645539 47 H 6.629964 7.919565 3.470377 10.540778 7.734834 48 H 6.094976 6.952546 4.187813 11.337943 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381722 1.552041 0.000000 14 C 4.801044 2.546402 1.563585 0.000000 15 C 5.892452 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975879 2.527189 1.506703 2.481805 17 C 7.230693 4.806029 4.827240 3.916560 4.667307 18 C 6.670953 4.391140 4.280519 3.673819 4.351486 19 C 10.335318 8.959398 8.936856 8.923736 9.274897 20 C 7.370378 5.364965 5.292840 4.938519 5.488155 21 C 8.349497 6.398498 6.529746 6.144855 6.774806 22 C 9.219680 7.474785 7.595515 7.342143 7.890771 23 C 9.218216 7.666773 7.632422 7.541542 7.939999 24 C 8.339290 6.828894 6.607413 6.601073 6.881253 25 C 7.372576 5.635439 5.354661 5.241010 5.571250 26 C 3.312734 2.514787 1.525448 2.537096 3.000090 27 C 3.714723 3.580271 2.535294 3.621696 3.665540 28 C 4.381192 4.715811 3.805695 4.765107 4.657535 29 C 4.703042 5.072916 4.347159 5.118544 5.098346 30 C 4.386499 4.384751 3.844004 4.416997 4.641238 31 C 3.696662 3.103809 2.557416 3.121887 3.619731 32 H 3.128811 4.457659 5.221276 6.625650 7.626162 33 H 1.080463 2.866003 3.582462 4.881410 5.917491 34 H 4.338326 2.647762 1.931232 2.503916 3.102244 35 H 4.929657 2.743645 2.164489 1.092104 2.154424 36 H 8.154754 5.767004 5.886580 4.952449 5.664173 37 H 8.592841 6.547704 6.816051 6.306841 7.048671 38 H 10.053727 8.333342 8.554991 8.272092 8.869224 39 H 8.586315 7.286688 6.950423 7.077784 7.223737 40 H 6.827628 5.151562 4.641289 4.617614 4.798661 41 H 3.987634 3.823207 2.730370 3.865652 3.818621 42 H 5.533657 6.119651 5.429922 6.168924 6.062160 43 H 5.039587 5.061265 4.689256 5.087831 5.352303 44 H 2.734939 1.090096 2.183881 2.822816 4.233002 45 H 3.301405 1.089498 2.177312 2.731744 4.177412 46 H 6.054641 4.216484 2.778105 2.167474 1.091061 47 H 6.849329 4.714010 3.512351 2.172934 1.092074 48 H 5.884425 4.246130 2.832743 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718310 3.028610 2.501398 3.717470 1.398619 22 C 5.973411 4.403439 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267212 1.434613 2.793556 24 C 5.540450 4.933043 3.762724 2.453572 2.418296 25 C 4.158735 3.753398 2.486607 3.719396 1.397761 26 C 3.869808 6.254696 5.767873 10.308131 6.777409 27 C 4.880027 7.248863 6.573119 10.557996 7.394240 28 C 6.129724 8.535389 7.921594 11.895705 8.771853 29 C 6.575766 8.987858 8.559758 12.934509 9.560390 30 C 5.868088 8.212979 7.964355 12.740868 9.099207 31 C 4.528524 6.854999 6.612106 11.494060 7.768914 32 H 6.749527 7.925229 7.022313 8.811589 7.094401 33 H 5.745180 7.656576 7.228628 11.258642 8.076318 34 H 2.469004 4.220077 3.205838 7.110675 3.805751 35 H 2.119847 4.263611 4.330990 9.801675 5.703155 36 H 3.490552 1.079160 2.204014 6.596954 2.931537 37 H 4.821461 2.743588 2.723885 4.582665 2.157447 38 H 6.860636 5.068829 4.645556 2.670835 3.401869 39 H 6.182478 5.870400 4.631770 2.672966 3.401104 40 H 3.779351 4.020153 2.684686 4.592767 2.146740 41 H 4.903655 7.155057 6.305178 9.805957 6.940207 42 H 7.639348 10.053366 9.635627 13.953603 10.630648 43 H 6.506935 8.764959 8.657314 13.625822 9.867030 44 H 3.398075 5.168823 5.020393 9.876406 6.134011 45 H 2.560503 3.945788 3.543690 8.122143 4.482044 46 H 2.769921 4.798393 4.201925 8.595214 5.103481 47 H 2.685976 4.466561 4.389355 9.435895 5.581499 48 H 3.436685 5.699908 5.408052 10.257120 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782219 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040898 9.082714 9.042484 7.942144 6.732832 27 C 8.717583 9.627874 9.390109 8.176971 7.091292 28 C 10.097756 11.009895 10.750474 9.516794 8.453484 29 C 10.848413 11.859586 11.726862 10.548794 9.404976 30 C 10.320809 11.430463 11.459389 10.376064 9.145187 31 C 8.966017 10.097969 10.185429 9.152721 7.891717 32 H 7.855060 8.291975 8.021345 7.269309 6.775140 33 H 9.084466 10.038609 10.091990 9.194040 8.147705 34 H 5.126708 6.014280 5.856830 4.743261 3.560534 35 H 6.797671 8.066554 8.396304 7.543775 6.170809 36 H 2.929199 4.245970 5.260067 5.268871 4.273229 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282448 9.078474 8.709053 7.443277 6.458497 42 H 11.925469 12.926083 12.765312 11.566994 10.444357 43 H 11.040937 12.202735 12.315645 11.279309 10.015971 44 H 7.088924 8.242564 8.555238 7.784607 6.554390 45 H 5.413242 6.510742 6.810502 6.097394 4.912149 46 H 6.457266 7.444851 7.323637 6.168247 4.937933 47 H 6.777374 7.933174 8.086321 7.122059 5.809949 48 H 7.837646 8.941644 8.944146 7.835776 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656181 5.649924 6.484512 7.252559 7.258380 33 H 3.142388 3.628060 4.034478 4.052560 3.612988 34 H 3.201416 3.615384 4.998365 5.879893 5.637555 35 H 2.759142 4.034347 4.986158 5.041295 4.089308 36 H 7.308605 8.324103 9.605189 10.027076 9.207997 37 H 8.336811 9.153534 10.518919 11.155225 10.503607 38 H 10.057923 10.648535 12.032137 12.851668 12.376148 39 H 8.168891 8.220468 9.508681 10.633677 10.601917 40 H 5.918583 6.161028 7.501559 8.503027 8.335581 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728190 3.972037 4.902316 4.955979 4.024008 45 H 3.460242 4.489882 5.708543 6.125551 5.417823 46 H 3.319329 3.650757 4.733170 5.439837 5.223304 47 H 4.010570 4.727221 5.639671 5.964321 5.413305 48 H 2.673690 3.195863 3.932193 4.244258 3.860171 31 32 33 34 35 31 C 0.000000 32 H 6.509119 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949113 4.921863 0.000000 35 H 2.822888 7.125383 4.809208 3.502663 0.000000 36 H 7.853026 8.730458 8.587331 5.259498 5.208010 37 H 9.127594 8.313414 9.264103 5.654017 6.806360 38 H 11.028569 9.041714 10.877256 7.036086 8.933865 39 H 9.453517 7.321829 9.464093 5.025959 8.083250 40 H 7.140062 6.421571 7.561783 2.777156 5.630806 41 H 3.363076 5.298627 4.172454 3.177015 4.518752 42 H 3.383904 8.037498 4.816933 6.932154 6.048095 43 H 2.131886 8.047913 4.133115 6.555890 4.557090 44 H 2.787640 5.156049 2.701684 3.637425 2.575947 45 H 4.093562 4.586319 3.795195 2.552132 3.022837 46 H 4.244909 7.387760 6.231192 2.675529 3.059591 47 H 4.434733 8.578292 6.847057 3.910618 2.518629 48 H 3.076728 7.890731 5.746359 3.774061 2.474201 36 37 38 39 40 36 H 0.000000 37 H 2.317754 0.000000 38 H 4.710034 2.458080 0.000000 39 H 6.280587 4.949823 4.294459 0.000000 40 H 4.741464 4.290158 4.949890 2.472456 0.000000 41 H 8.230991 8.829787 10.121360 7.384079 5.482562 42 H 11.088498 12.237617 13.923256 11.611230 9.522302 43 H 9.710566 11.139528 13.116369 11.558367 9.249101 44 H 6.064608 7.097512 9.047528 8.299519 6.114871 45 H 4.854287 5.511556 7.326993 6.669325 4.602955 46 H 5.806699 6.889508 8.470157 6.394087 4.056526 47 H 5.354189 6.961464 8.863276 7.540277 5.150419 48 H 6.693278 8.112039 9.929980 8.103310 5.716654 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461775 5.954631 4.498815 0.000000 45 H 4.572748 7.183107 6.061504 1.771511 0.000000 46 H 3.491732 6.394765 6.057130 4.763921 4.402883 47 H 4.895605 6.878803 5.992300 4.923313 4.823436 48 H 3.557410 5.140395 4.555956 4.423717 4.740251 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724187 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986283228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000064 0.000018 -0.000030 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 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1110 587. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000395 -0.000000483 -0.000000494 2 9 0.000000036 0.000000091 -0.000000298 3 9 0.000000791 0.000000790 0.000000226 4 8 0.000000472 0.000000251 -0.000000037 5 7 -0.000000668 0.000000580 0.000000472 6 7 0.000000042 0.000000072 0.000000637 7 7 -0.000000302 0.000000488 0.000000925 8 7 -0.000000332 -0.000000207 -0.000000518 9 7 -0.000000467 -0.000000342 -0.000000103 10 6 -0.000000298 0.000000213 0.000000653 11 6 -0.000000543 -0.000000360 0.000000439 12 6 0.000000088 0.000000003 -0.000000072 13 6 -0.000000410 0.000000172 0.000000348 14 6 0.000000425 0.000000190 -0.000000171 15 6 0.000000013 -0.000000014 -0.000000341 16 6 0.000000121 -0.000000401 -0.000000179 17 6 -0.000000067 -0.000000335 -0.000000677 18 6 -0.000000034 -0.000000607 -0.000000061 19 6 -0.000000349 -0.000000379 -0.000000029 20 6 -0.000000261 -0.000000262 -0.000000507 21 6 -0.000000329 -0.000000750 -0.000000227 22 6 -0.000000606 -0.000000468 -0.000000315 23 6 -0.000000162 -0.000000454 -0.000000102 24 6 -0.000000364 -0.000000094 -0.000000234 25 6 0.000000272 -0.000000211 -0.000000144 26 6 0.000000501 0.000000160 0.000000011 27 6 0.000000496 0.000000335 0.000000254 28 6 0.000000255 0.000000744 0.000000555 29 6 0.000000556 0.000000581 0.000000000 30 6 0.000000380 0.000000388 0.000000261 31 6 0.000000135 0.000000451 -0.000000044 32 1 -0.000000397 0.000000335 0.000000866 33 1 -0.000000089 0.000000434 0.000000580 34 1 0.000000118 0.000000074 -0.000000114 35 1 0.000000071 -0.000000122 -0.000000182 36 1 -0.000000349 -0.000000634 -0.000000613 37 1 -0.000000443 -0.000000786 -0.000000251 38 1 -0.000000608 -0.000000705 -0.000000216 39 1 0.000000052 -0.000000049 -0.000000052 40 1 0.000000134 -0.000000095 -0.000000023 41 1 0.000000382 0.000000556 0.000000304 42 1 0.000000599 0.000000742 0.000000322 43 1 0.000000290 0.000000382 0.000000126 44 1 -0.000000179 -0.000000187 0.000000258 45 1 -0.000000327 -0.000000141 0.000000113 46 1 0.000000607 0.000000106 -0.000000307 47 1 0.000000593 -0.000000078 -0.000000612 48 1 0.000000549 0.000000026 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000121 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= 5.87D-11 DEPred=-5.15D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.33984928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42088 0.57912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 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 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.134214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928273 6.666312 2 9 0 -2.012124 10.806871 2.820632 3 9 0 2.347919 9.408345 -0.072982 4 8 0 1.087455 8.426223 4.446919 5 7 0 1.127611 11.186074 5.097256 6 7 0 2.117636 10.906753 5.974750 7 7 0 2.737450 12.579358 4.591100 8 7 0 -0.487013 7.382620 6.488844 9 7 0 3.761074 4.252789 12.000356 10 6 0 3.055616 11.765426 5.631119 11 6 0 1.519823 12.182354 4.282822 12 6 0 -0.105034 10.428601 5.106127 13 6 0 -0.056473 9.192656 4.168623 14 6 0 -1.346581 8.331817 4.367059 15 6 0 -1.353538 7.107234 3.441432 16 6 0 -1.470724 7.876732 5.798017 17 6 0 -2.190359 7.236001 8.031300 18 6 0 -0.870746 7.018996 7.765150 19 6 0 2.981809 4.724016 11.286732 20 6 0 0.123781 6.437852 8.684454 21 6 0 -0.112253 6.381126 10.061845 22 6 0 0.818501 5.818561 10.917106 23 6 0 2.013412 5.306775 10.403153 24 6 0 2.264233 5.366838 9.030212 25 6 0 1.324737 5.928581 8.182373 26 6 0 0.058015 9.654070 2.719146 27 6 0 1.168247 9.311369 1.951940 28 6 0 1.265852 9.754696 0.644580 29 6 0 0.293957 10.539143 0.050132 30 6 0 -0.818777 10.888938 0.804415 31 6 0 -0.913281 10.444064 2.109438 32 1 0 4.001394 11.812057 6.152085 33 1 0 0.892624 12.581555 3.498820 34 1 0 0.947409 8.008161 5.317034 35 1 0 -2.208155 8.960415 4.132011 36 1 0 -2.740282 7.011962 8.932398 37 1 0 -1.024514 6.795758 10.475517 38 1 0 0.629838 5.780409 11.983603 39 1 0 3.192062 4.971368 8.633552 40 1 0 1.514448 5.970917 7.117128 41 1 0 1.950686 8.702578 2.383672 42 1 0 0.410659 10.865263 -0.976105 43 1 0 -1.614033 11.500579 0.395478 44 1 0 -0.926979 11.085922 4.822150 45 1 0 -0.255372 10.105001 6.135538 46 1 0 -0.463347 6.500800 3.615251 47 1 0 -2.237224 6.493060 3.627214 48 1 0 -1.365154 7.414052 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467678 3.896761 5.601860 2.835723 0.000000 6 N 5.938918 5.197437 6.234847 3.090076 1.352097 7 N 7.652170 5.369797 5.653382 4.471219 2.188382 8 N 2.551974 5.244735 7.429534 2.781640 4.360022 9 N 9.344391 12.670956 13.203873 9.034390 10.132046 10 C 7.221312 5.873640 6.212361 4.052932 2.082753 11 C 6.630949 4.062586 5.230095 3.784493 1.345254 12 C 4.112754 3.000595 5.820745 2.422003 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847284 15 C 3.701176 3.808732 5.598840 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944773 4.265461 17 C 1.719293 6.319331 9.539100 5.000849 5.934696 18 C 2.540948 6.332378 8.803699 4.101890 5.336256 19 C 8.190419 11.559210 12.303978 8.004871 9.138154 20 C 3.986013 7.618059 9.511220 4.779016 6.035004 21 C 4.702220 8.696660 10.859615 6.095008 7.019397 22 C 6.074579 9.922125 11.662234 6.981086 7.923156 23 C 6.760692 10.195617 11.255406 6.787126 7.968898 24 C 6.291609 9.297316 9.960368 5.634822 7.115023 25 C 4.977278 7.980014 9.017015 4.499793 6.099019 26 C 5.267776 2.371651 3.619395 2.356385 3.024314 27 C 6.426004 3.620209 2.345494 2.648571 3.661854 28 C 7.587518 4.072764 1.343772 4.031680 4.679132 29 C 7.827369 3.614604 2.347897 4.942246 5.156254 30 C 6.911645 2.344343 3.604156 4.792339 4.722838 31 C 5.598161 1.358265 4.058460 3.679462 3.693626 32 H 7.999961 6.947761 6.874829 4.781475 3.124603 33 H 6.828915 3.470879 4.994488 4.266571 2.134850 34 H 4.147481 4.777409 5.742318 0.975443 3.190596 35 H 2.841474 2.273223 6.216142 3.353442 4.124633 36 H 2.455448 7.230852 10.617406 6.063929 6.862370 37 H 4.426256 8.698371 11.378477 6.592634 7.268576 38 H 6.772887 10.779858 12.707281 8.000710 8.768738 39 H 7.115424 9.743033 9.808317 5.821795 7.442440 40 H 4.917058 7.367703 8.013007 3.652516 5.606013 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859231 4.504276 2.586739 5.984660 6.123941 43 H 7.343928 2.553641 4.504882 5.758809 5.451811 44 H 4.190527 2.293793 6.123851 3.357491 2.075345 45 H 3.522623 3.816727 6.768174 2.733663 2.039458 46 H 4.200982 4.644608 5.473583 2.608432 5.165199 47 H 3.440679 4.394339 6.573726 3.932242 5.958818 48 H 4.593706 3.480171 4.883788 3.354580 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412256 6.403490 0.000000 9 N 9.126009 11.192704 7.630127 0.000000 10 C 1.317273 1.358438 5.700430 9.874440 0.000000 11 C 2.201627 1.317294 5.650785 11.289886 2.085760 12 C 2.433803 3.601489 3.366870 10.030844 3.471660 13 C 3.305597 4.410697 2.974058 10.015587 4.294547 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736121 6.928352 3.180161 10.371224 6.777471 16 C 4.699850 6.424957 1.299644 8.886713 5.969719 17 C 6.021847 8.041750 2.302619 7.750646 7.334631 18 C 5.220212 7.349238 1.381459 6.858762 6.519126 19 C 8.196962 10.324611 6.490040 1.156965 9.031770 20 C 5.593659 7.829745 2.467054 5.385129 6.804525 21 C 6.492923 8.744595 3.729580 4.826003 7.658813 22 C 7.211403 9.455638 4.874438 3.504826 8.265080 23 C 7.140123 9.337807 5.087540 2.591577 8.097695 24 C 6.328348 8.482340 4.253385 3.507619 7.288487 25 C 5.503134 7.689332 2.874840 4.829183 6.601030 26 C 4.050952 4.386445 4.434768 11.359020 4.682202 27 C 4.430529 4.484118 5.200333 11.544810 4.808421 28 C 5.519374 5.071424 6.546351 12.862766 5.666733 29 C 6.209834 5.545586 7.213222 13.940839 6.346490 30 C 5.946024 5.462898 6.687082 13.797195 6.251097 31 C 4.933678 4.903669 5.360349 12.570272 5.468124 32 H 2.097515 2.150112 6.314991 9.560468 1.080776 33 H 3.230456 2.143937 6.154069 12.242241 3.145044 34 H 3.194348 4.962567 1.954996 8.166170 4.319748 35 H 5.088849 6.145448 3.317594 10.940945 6.150016 36 H 6.893217 8.935788 3.344482 7.700197 8.190622 37 H 6.857863 9.068007 4.065325 5.629714 8.050668 38 H 8.037366 10.262399 5.831536 3.484041 9.058636 39 H 6.591844 8.627259 4.893822 3.489340 7.429162 40 H 5.102091 7.179696 2.528536 5.643155 6.177358 41 H 4.216883 4.530029 4.953494 10.749825 4.598676 42 H 7.157505 6.272628 8.286139 14.944518 7.173667 43 H 6.738417 6.140230 7.440221 14.700185 7.020520 44 H 3.260409 3.963809 4.084836 10.963402 4.120342 45 H 2.509945 4.179081 2.754966 9.207405 3.738193 46 H 5.625045 6.938750 3.005945 9.654495 6.645533 47 H 6.629963 7.919563 3.470372 10.540772 7.734832 48 H 6.094975 6.952544 4.187812 11.337943 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975879 2.527189 1.506703 2.481804 17 C 7.230695 4.806029 4.827239 3.916559 4.667305 18 C 6.670959 4.391142 4.280520 3.673819 4.351484 19 C 10.335326 8.959395 8.936855 8.923736 9.274896 20 C 7.370387 5.364965 5.292841 4.938518 5.488153 21 C 8.349553 6.398535 6.529769 6.144864 6.774798 22 C 9.219731 7.474815 7.595533 7.342149 7.890763 23 C 9.218224 7.666771 7.632421 7.541542 7.939997 24 C 8.339251 6.828858 6.607390 6.601066 6.881258 25 C 7.372532 5.635398 5.354635 5.241002 5.571257 26 C 3.312731 2.514788 1.525449 2.537097 3.000092 27 C 3.714723 3.580271 2.535294 3.621696 3.665541 28 C 4.381190 4.715811 3.805695 4.765107 4.657536 29 C 4.703036 5.072918 4.347159 5.118546 5.098348 30 C 4.386489 4.384753 3.844005 4.416998 4.641240 31 C 3.696653 3.103812 2.557417 3.121889 3.619733 32 H 3.128812 4.457660 5.221271 6.625649 7.626158 33 H 1.080463 2.866002 3.582465 4.881408 5.917493 34 H 4.338333 2.647762 1.931231 2.503916 3.102242 35 H 4.929651 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.767001 5.886578 4.952448 5.664172 37 H 8.592935 6.547773 6.816093 6.306858 7.048661 38 H 10.053805 8.333391 8.555020 8.272102 8.869213 39 H 8.586242 7.286628 6.950385 7.077772 7.223747 40 H 6.827537 5.151484 4.641237 4.617599 4.798677 41 H 3.987637 3.823205 2.730369 3.865651 3.818622 42 H 5.533650 6.119654 5.429922 6.168926 6.062162 43 H 5.039575 5.061268 4.689257 5.087833 5.352305 44 H 2.734937 1.090096 2.183880 2.822812 4.233000 45 H 3.301404 1.089498 2.177312 2.731746 4.177413 46 H 6.054640 4.216482 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246133 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308129 6.777409 27 C 4.880026 7.248862 6.573118 10.557990 7.394237 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934505 9.560390 30 C 5.868090 8.212980 7.964357 12.740866 9.099208 31 C 4.528527 6.855001 6.612109 11.494059 7.768916 32 H 6.749535 7.925247 7.022333 8.811610 7.094424 33 H 5.745179 7.656573 7.228631 11.258649 8.076324 34 H 2.469004 4.220078 3.205840 7.110674 3.805752 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020167 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305175 9.805950 6.940203 42 H 7.639349 10.053367 9.635628 13.953598 10.630647 43 H 6.506938 8.764962 8.657317 13.625821 9.867032 44 H 3.398069 5.168816 5.020388 9.876400 6.134007 45 H 2.560504 3.945789 3.543691 8.122138 4.482043 46 H 2.769921 4.798393 4.201924 8.595212 5.103479 47 H 2.685974 4.466556 4.389349 9.435890 5.581492 48 H 3.436685 5.699906 5.408051 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042483 7.942122 6.732807 27 C 8.717601 9.627888 9.390105 8.176946 7.091265 28 C 10.097774 11.009908 10.750469 9.516769 8.453458 29 C 10.848433 11.859602 11.726859 10.548770 9.404952 30 C 10.320831 11.430482 11.459389 10.376043 9.145165 31 C 8.966041 10.097988 10.185429 9.152701 7.891695 32 H 7.855146 8.292057 8.021367 7.269263 6.775090 33 H 9.084514 10.038653 10.091996 9.194006 8.147665 34 H 5.126730 6.014298 5.856830 4.743238 3.560506 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260074 5.268887 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282463 9.078485 8.709046 7.443250 6.458468 42 H 11.925488 12.926098 12.765309 11.566970 10.444333 43 H 11.040960 12.202755 12.315645 11.279289 10.015951 44 H 7.088955 8.242589 8.555233 7.784571 6.554349 45 H 5.413281 6.510773 6.810497 6.097354 4.912103 46 H 6.457256 7.444842 7.323635 6.168255 4.937943 47 H 6.777352 7.933154 8.086316 7.122069 5.809963 48 H 7.837641 8.941639 8.944146 7.835780 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656166 5.649901 6.484484 7.252533 7.258359 33 H 3.142393 3.628073 4.034490 4.052566 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041298 4.089311 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336852 9.153571 10.518955 11.155265 10.503650 38 H 10.057952 10.648560 12.032162 12.851696 12.376179 39 H 8.168852 8.220424 9.508638 10.633637 10.601879 40 H 5.918535 6.160977 7.501511 8.502983 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955987 4.024016 45 H 3.460243 4.489881 5.708542 6.125553 5.417827 46 H 3.319327 3.650754 4.733166 5.439835 5.223302 47 H 4.010573 4.727223 5.639674 5.964326 5.413310 48 H 2.673695 3.195868 3.932197 4.244262 3.860175 31 32 33 34 35 31 C 0.000000 32 H 6.509104 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949117 4.921873 0.000000 35 H 2.822891 7.125382 4.809201 3.502663 0.000000 36 H 7.853027 8.730478 8.587324 5.259499 5.208007 37 H 9.127638 8.313547 9.264187 5.654056 6.806380 38 H 11.028601 9.041834 10.877325 7.036113 8.933876 39 H 9.453481 7.321729 9.464028 5.025920 8.083236 40 H 7.140019 6.421458 7.561703 2.777091 5.630790 41 H 3.363076 5.298604 4.172471 3.177010 4.518753 42 H 3.383904 8.037468 4.816939 6.932152 6.048098 43 H 2.131886 8.047892 4.133106 6.555889 4.557093 44 H 2.787647 5.156051 2.701680 3.637424 2.575944 45 H 4.093567 4.586324 3.795194 2.552130 3.022840 46 H 4.244908 7.387753 6.231195 2.675525 3.059591 47 H 4.434738 8.578289 6.847058 3.910614 2.518631 48 H 3.076733 7.890726 5.746364 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317719 0.000000 38 H 4.710020 2.458077 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829820 10.121383 7.384033 5.482507 42 H 11.088498 12.237656 13.923284 11.611189 9.522258 43 H 9.710567 11.139572 13.116400 11.558331 9.249062 44 H 6.064598 7.097575 9.047572 8.299461 6.114799 45 H 4.854286 5.511631 7.327043 6.669262 4.602872 46 H 5.806700 6.889496 8.470144 6.394101 4.056549 47 H 5.354185 6.961432 8.863247 7.540299 5.150454 48 H 6.693276 8.112034 9.929973 8.103316 5.716666 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954640 4.498824 0.000000 45 H 4.572743 7.183110 6.061509 1.771511 0.000000 46 H 3.491729 6.394762 6.057129 4.763917 4.402881 47 H 4.895605 6.878808 5.992306 4.923311 4.823436 48 H 3.557415 5.140399 4.555959 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988157879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000044 -0.000007 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2978 2776. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000150 -0.000000487 -0.000000503 2 9 0.000000115 0.000000049 -0.000000099 3 9 0.000000686 0.000000831 0.000000330 4 8 0.000000266 0.000000202 0.000000062 5 7 -0.000000382 0.000000249 0.000000431 6 7 -0.000000219 0.000000089 0.000000531 7 7 -0.000000251 0.000000344 0.000000808 8 7 -0.000000084 -0.000000205 -0.000000282 9 7 -0.000000390 -0.000000371 -0.000000021 10 6 -0.000000368 0.000000343 0.000000705 11 6 -0.000000316 0.000000141 0.000000577 12 6 -0.000000125 -0.000000051 0.000000069 13 6 -0.000000058 0.000000136 0.000000075 14 6 0.000000224 -0.000000004 -0.000000239 15 6 0.000000326 0.000000037 -0.000000377 16 6 0.000000045 -0.000000277 -0.000000287 17 6 -0.000000146 -0.000000541 -0.000000538 18 6 -0.000000143 -0.000000422 -0.000000268 19 6 -0.000000427 -0.000000346 -0.000000132 20 6 -0.000000229 -0.000000356 -0.000000327 21 6 -0.000000358 -0.000000634 -0.000000288 22 6 -0.000000402 -0.000000578 -0.000000259 23 6 -0.000000294 -0.000000381 -0.000000134 24 6 -0.000000187 -0.000000179 -0.000000103 25 6 0.000000034 -0.000000213 -0.000000129 26 6 0.000000279 0.000000255 0.000000071 27 6 0.000000418 0.000000455 0.000000203 28 6 0.000000423 0.000000682 0.000000346 29 6 0.000000518 0.000000606 0.000000172 30 6 0.000000379 0.000000397 0.000000139 31 6 0.000000182 0.000000290 0.000000054 32 1 -0.000000452 0.000000324 0.000000854 33 1 -0.000000170 0.000000331 0.000000551 34 1 0.000000080 0.000000064 0.000000020 35 1 0.000000116 -0.000000122 -0.000000264 36 1 -0.000000314 -0.000000707 -0.000000587 37 1 -0.000000468 -0.000000707 -0.000000341 38 1 -0.000000569 -0.000000682 -0.000000274 39 1 -0.000000038 -0.000000060 -0.000000033 40 1 0.000000069 -0.000000086 -0.000000122 41 1 0.000000388 0.000000535 0.000000245 42 1 0.000000598 0.000000744 0.000000290 43 1 0.000000336 0.000000367 0.000000089 44 1 -0.000000204 -0.000000082 0.000000158 45 1 -0.000000266 -0.000000160 0.000000104 46 1 0.000000498 0.000000118 -0.000000329 47 1 0.000000498 -0.000000070 -0.000000581 48 1 0.000000534 0.000000132 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 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= -5.59D-11 DEPred=-6.13D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.16585462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96666 0.03334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 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-0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00414 0.00000 -0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 -0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.572081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928279 6.666314 2 9 0 -2.012123 10.806871 2.820634 3 9 0 2.347921 9.408349 -0.072982 4 8 0 1.087458 8.426222 4.446918 5 7 0 1.127610 11.186076 5.097253 6 7 0 2.117641 10.906756 5.974740 7 7 0 2.737439 12.579370 4.591094 8 7 0 -0.487013 7.382616 6.488844 9 7 0 3.761068 4.252781 12.000358 10 6 0 3.055615 11.765435 5.631107 11 6 0 1.519812 12.182361 4.282821 12 6 0 -0.105032 10.428598 5.106129 13 6 0 -0.056471 9.192655 4.168623 14 6 0 -1.346578 8.331814 4.367058 15 6 0 -1.353533 7.107231 3.441432 16 6 0 -1.470722 7.876730 5.798017 17 6 0 -2.190357 7.236006 8.031301 18 6 0 -0.870745 7.018996 7.765151 19 6 0 2.981804 4.724010 11.286734 20 6 0 0.123780 6.437850 8.684454 21 6 0 -0.112252 6.381131 10.061846 22 6 0 0.818502 5.818565 10.917108 23 6 0 2.013408 5.306771 10.403154 24 6 0 2.264228 5.366827 9.030213 25 6 0 1.324733 5.928571 8.182373 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311370 1.951941 28 6 0 1.265854 9.754699 0.644581 29 6 0 0.293959 10.539146 0.050134 30 6 0 -0.818775 10.888940 0.804417 31 6 0 -0.913280 10.444064 2.109440 32 1 0 4.001396 11.812067 6.152068 33 1 0 0.892606 12.581563 3.498825 34 1 0 0.947410 8.008157 5.317032 35 1 0 -2.208153 8.960411 4.132009 36 1 0 -2.740280 7.011971 8.932400 37 1 0 -1.024509 6.795770 10.475518 38 1 0 0.629841 5.780419 11.983606 39 1 0 3.192053 4.971350 8.633553 40 1 0 1.514442 5.970902 7.117128 41 1 0 1.950688 8.702579 2.383672 42 1 0 0.410661 10.865267 -0.976103 43 1 0 -1.614032 11.500581 0.395481 44 1 0 -0.926982 11.085916 4.822158 45 1 0 -0.255364 10.104995 6.135540 46 1 0 -0.463342 6.500797 3.615253 47 1 0 -2.237219 6.493056 3.627213 48 1 0 -1.365147 7.414048 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794042 0.000000 5 N 5.467674 3.896756 5.601857 2.835726 0.000000 6 N 5.938919 5.197433 6.234837 3.090075 1.352096 7 N 7.652165 5.369787 5.653380 4.471226 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360027 9 N 9.344391 12.670957 13.203878 9.034393 10.132055 10 C 7.221313 5.873633 6.212351 4.052935 2.082753 11 C 6.630941 4.062576 5.230098 3.784500 1.345254 12 C 4.112748 3.000595 5.820745 2.422003 1.446810 13 C 4.043141 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701180 3.808735 5.598840 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319327 9.539101 5.000849 5.934694 18 C 2.540948 6.332376 8.803701 4.101891 5.336258 19 C 8.190419 11.559210 12.303982 8.004874 9.138162 20 C 3.986012 7.618058 9.511222 4.779018 6.035009 21 C 4.702219 8.696656 10.859615 6.095007 7.019397 22 C 6.074579 9.922123 11.662236 6.981086 7.923158 23 C 6.760692 10.195617 11.255410 6.787128 7.968905 24 C 6.291609 9.297318 9.960374 5.634827 7.115035 25 C 4.977278 7.980016 9.017020 4.499798 6.099031 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587516 4.072764 1.343772 4.031680 4.679128 29 C 7.827367 3.614604 2.347897 4.942246 5.156249 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999964 6.947753 6.874815 4.781477 3.124603 33 H 6.828903 3.470868 4.994500 4.266580 2.134850 34 H 4.147481 4.777409 5.742318 0.975443 3.190602 35 H 2.841474 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230848 10.617406 6.063929 6.862367 37 H 4.426255 8.698365 11.378475 6.592632 7.268571 38 H 6.772887 10.779853 12.707281 8.000709 8.768737 39 H 7.115424 9.743037 9.808326 5.821801 7.442456 40 H 4.917058 7.367707 8.013015 3.652524 5.606030 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123936 43 H 7.343925 2.553641 4.504882 5.758809 5.451805 44 H 4.190514 2.293794 6.123856 3.357491 2.075345 45 H 3.522620 3.816731 6.768172 2.733659 2.039458 46 H 4.200985 4.644611 5.473585 2.608431 5.165200 47 H 3.440685 4.394341 6.573726 3.932241 5.958819 48 H 4.593709 3.480175 4.883787 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403499 0.000000 9 N 9.126023 11.192725 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874461 0.000000 11 C 2.201627 1.317294 5.650791 11.289900 2.085760 12 C 2.433803 3.601489 3.366870 10.030844 3.471660 13 C 3.305596 4.410698 2.974059 10.015589 4.294547 14 C 4.606059 5.896704 2.478267 10.049569 5.724235 15 C 5.736121 6.928353 3.180159 10.371222 6.777472 16 C 4.699855 6.424959 1.299645 8.886713 5.969724 17 C 6.021852 8.041750 2.302619 7.750646 7.334636 18 C 5.220220 7.349244 1.381459 6.858762 6.519135 19 C 8.196975 10.324630 6.490040 1.156965 9.031790 20 C 5.593670 7.829756 2.467054 5.385128 6.804538 21 C 6.492930 8.744600 3.729580 4.826003 7.658822 22 C 7.211411 9.455647 4.874438 3.504826 8.265092 23 C 7.140136 9.337824 5.087540 2.591577 8.097714 24 C 6.328366 8.482363 4.253385 3.507619 7.288511 25 C 5.503151 7.689353 2.874841 4.829183 6.601052 26 C 4.050946 4.386442 4.434769 11.359022 4.682197 27 C 4.430521 4.484118 5.200334 11.544814 4.808414 28 C 5.519364 5.071420 6.546352 12.862771 5.666723 29 C 6.209824 5.545577 7.213223 13.940842 6.346478 30 C 5.946015 5.462887 6.687083 13.797197 6.251086 31 C 4.933671 4.903660 5.360350 12.570273 5.468115 32 H 2.097515 2.150111 6.315003 9.560495 1.080776 33 H 3.230456 2.143937 6.154073 12.242253 3.145044 34 H 3.194353 4.962577 1.954997 8.166172 4.319757 35 H 5.088851 6.145446 3.317594 10.940946 6.150016 36 H 6.893221 8.935786 3.344482 7.700196 8.190626 37 H 6.857865 9.068006 4.065324 5.629714 8.050670 38 H 8.037372 10.262404 5.831535 3.484041 9.058644 39 H 6.591865 8.627289 4.893823 3.489340 7.429191 40 H 5.102112 7.179723 2.528536 5.643156 6.177385 41 H 4.216876 4.530033 4.953496 10.749829 4.598672 42 H 7.157494 6.272617 8.286140 14.944522 7.173654 43 H 6.738408 6.140216 7.440221 14.700186 7.020508 44 H 3.260410 3.963808 4.084832 10.963398 4.120342 45 H 2.509946 4.179080 2.754965 9.207400 3.738193 46 H 5.625044 6.938755 3.005942 9.654491 6.645535 47 H 6.629964 7.919564 3.470370 10.540770 7.734833 48 H 6.094972 6.952543 4.187810 11.337940 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892452 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975877 2.527189 1.506703 2.481804 17 C 7.230691 4.806023 4.827238 3.916559 4.667307 18 C 6.670961 4.391139 4.280519 3.673819 4.351484 19 C 10.335339 8.959395 8.936856 8.923736 9.274893 20 C 7.370393 5.364963 5.292841 4.938518 5.488152 21 C 8.349553 6.398529 6.529767 6.144863 6.774798 22 C 9.219734 7.474811 7.595532 7.342149 7.890762 23 C 9.218235 7.666771 7.632422 7.541542 7.939995 24 C 8.339268 6.828862 6.607394 6.601067 6.881255 25 C 7.372547 5.635401 5.354638 5.241003 5.571254 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714726 3.580272 2.535294 3.621695 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657537 29 C 4.703032 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221270 6.625651 7.626158 33 H 1.080463 2.866002 3.582468 4.881407 5.917495 34 H 4.338342 2.647763 1.931231 2.503915 3.102239 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154747 5.766994 5.886576 4.952448 5.664174 37 H 8.592929 6.547764 6.816089 6.306857 7.048662 38 H 10.053805 8.333384 8.555018 8.272101 8.869213 39 H 8.586265 7.286635 6.950390 7.077773 7.223743 40 H 6.827558 5.151491 4.641243 4.617600 4.798673 41 H 3.987645 3.823205 2.730369 3.865650 3.818621 42 H 5.533646 6.119654 5.429922 6.168926 6.062164 43 H 5.039565 5.061268 4.689257 5.087833 5.352308 44 H 2.734936 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177312 2.731748 4.177414 46 H 6.054645 4.216481 2.778104 2.167474 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767874 10.308131 6.777410 27 C 4.880026 7.248862 6.573119 10.557993 7.394239 28 C 6.129724 8.535388 7.921594 11.895703 8.771852 29 C 6.575767 8.987858 8.559759 12.934508 9.560391 30 C 5.868089 8.212978 7.964357 12.740868 9.099208 31 C 4.528526 6.854999 6.612108 11.494060 7.768916 32 H 6.749541 7.925255 7.022345 8.811636 7.094441 33 H 5.745176 7.656565 7.228630 11.258660 8.076327 34 H 2.469005 4.220078 3.205841 7.110677 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821473 2.743575 2.723888 4.582664 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020166 2.684688 4.592767 2.146740 41 H 4.903654 7.155055 6.305177 9.805954 6.940205 42 H 7.639349 10.053366 9.635628 13.953601 10.630649 43 H 6.506937 8.764959 8.657316 13.625822 9.867032 44 H 3.398062 5.168803 5.020380 9.876396 6.134000 45 H 2.560505 3.945784 3.543687 8.122134 4.482038 46 H 2.769921 4.798395 4.201923 8.595209 5.103477 47 H 2.685974 4.466560 4.389350 9.435888 5.581492 48 H 3.436685 5.699908 5.408050 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082731 9.042484 7.942126 6.732811 27 C 8.717600 9.627889 9.390108 8.176951 7.091270 28 C 10.097773 11.009909 10.750472 9.516774 8.453463 29 C 10.848432 11.859602 11.726862 10.548775 9.404957 30 C 10.320829 11.430481 11.459390 10.376047 9.145169 31 C 8.966038 10.097987 10.185430 9.152704 7.891698 32 H 7.855160 8.292074 8.021391 7.269291 6.775116 33 H 9.084511 10.038653 10.092005 9.194021 8.147678 34 H 5.126730 6.014298 5.856832 4.743242 3.560510 35 H 6.797681 8.066561 8.396304 7.543768 6.170801 36 H 2.929188 4.245964 5.260074 5.268886 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709050 7.443256 6.458474 42 H 11.925487 12.926098 12.765311 11.566975 10.444337 43 H 11.040957 12.202753 12.315646 11.279293 10.015954 44 H 7.088944 8.242580 8.555229 7.784570 6.554348 45 H 5.413273 6.510765 6.810493 6.097353 4.912102 46 H 6.457255 7.444840 7.323632 6.168250 4.937939 47 H 6.777353 7.933154 8.086314 7.122066 5.809959 48 H 7.837640 8.941638 8.944143 7.835777 6.553197 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649892 6.484471 7.252518 7.258345 33 H 3.142396 3.628083 4.034499 4.052568 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308602 8.324100 9.605187 10.027074 9.207995 37 H 8.336848 9.153568 10.518952 11.155261 10.503645 38 H 10.057950 10.648559 12.032161 12.851694 12.376176 39 H 8.168858 8.220432 9.508646 10.633644 10.601885 40 H 5.918541 6.160985 7.501519 8.502990 8.335545 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319330 3.650756 4.733169 5.439839 5.223306 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195867 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949125 4.921882 0.000000 35 H 2.822890 7.125383 4.809196 3.502663 0.000000 36 H 7.853024 8.730485 8.587314 5.259499 5.208007 37 H 9.127633 8.313554 9.264177 5.654054 6.806379 38 H 11.028598 9.041847 10.877321 7.036112 8.933876 39 H 9.453487 7.321763 9.464049 5.025926 8.083238 40 H 7.140025 6.421487 7.561722 2.777099 5.630791 41 H 3.363076 5.298597 4.172484 3.177010 4.518751 42 H 3.383904 8.037452 4.816941 6.932152 6.048096 43 H 2.131886 8.047878 4.133098 6.555889 4.557092 44 H 2.787651 5.156051 2.701679 3.637423 2.575942 45 H 4.093569 4.586324 3.795193 2.552127 3.022846 46 H 4.244912 7.387754 6.231201 2.675521 3.059591 47 H 4.434740 8.578291 6.847057 3.910611 2.518631 48 H 3.076736 7.890722 5.746366 3.774057 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317720 0.000000 38 H 4.710020 2.458077 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741486 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829818 10.121383 7.384042 5.482516 42 H 11.088497 12.237653 13.923282 11.611197 9.522265 43 H 9.710564 11.139566 13.116397 11.558337 9.249067 44 H 6.064584 7.097559 9.047560 8.299464 6.114802 45 H 4.854280 5.511621 7.327033 6.669263 4.602874 46 H 5.806703 6.889496 8.470143 6.394095 4.056544 47 H 5.354190 6.961435 8.863249 7.540293 5.150447 48 H 6.693279 8.112034 9.929972 8.103312 5.716662 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763916 4.402879 47 H 4.895605 6.878809 5.992309 4.923309 4.823438 48 H 3.557412 5.140401 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987701008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2738 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000000529 -0.000000517 2 9 0.000000114 0.000000046 -0.000000092 3 9 0.000000687 0.000000823 0.000000327 4 8 0.000000310 0.000000130 0.000000077 5 7 -0.000000418 0.000000370 0.000000292 6 7 -0.000000095 0.000000117 0.000000741 7 7 -0.000000395 0.000000163 0.000000688 8 7 -0.000000059 -0.000000115 -0.000000302 9 7 -0.000000329 -0.000000379 0.000000004 10 6 -0.000000361 0.000000373 0.000000803 11 6 -0.000000226 0.000000243 0.000000485 12 6 -0.000000169 -0.000000134 0.000000074 13 6 -0.000000119 0.000000132 0.000000116 14 6 0.000000230 0.000000039 -0.000000229 15 6 0.000000305 0.000000027 -0.000000380 16 6 0.000000063 -0.000000261 -0.000000309 17 6 -0.000000163 -0.000000544 -0.000000554 18 6 -0.000000147 -0.000000468 -0.000000186 19 6 -0.000000577 -0.000000284 -0.000000237 20 6 -0.000000233 -0.000000353 -0.000000378 21 6 -0.000000381 -0.000000647 -0.000000218 22 6 -0.000000386 -0.000000600 -0.000000286 23 6 -0.000000199 -0.000000421 -0.000000114 24 6 -0.000000184 -0.000000157 -0.000000020 25 6 0.000000067 -0.000000215 -0.000000140 26 6 0.000000282 0.000000262 0.000000084 27 6 0.000000440 0.000000447 0.000000208 28 6 0.000000422 0.000000690 0.000000340 29 6 0.000000509 0.000000597 0.000000159 30 6 0.000000371 0.000000397 0.000000149 31 6 0.000000169 0.000000320 0.000000036 32 1 -0.000000451 0.000000322 0.000000879 33 1 -0.000000132 0.000000295 0.000000574 34 1 0.000000101 0.000000104 0.000000013 35 1 0.000000106 -0.000000117 -0.000000255 36 1 -0.000000310 -0.000000725 -0.000000602 37 1 -0.000000486 -0.000000761 -0.000000348 38 1 -0.000000607 -0.000000721 -0.000000281 39 1 -0.000000022 -0.000000008 -0.000000042 40 1 0.000000091 -0.000000050 -0.000000119 41 1 0.000000392 0.000000536 0.000000251 42 1 0.000000593 0.000000739 0.000000293 43 1 0.000000336 0.000000365 0.000000093 44 1 -0.000000195 -0.000000054 0.000000110 45 1 -0.000000300 -0.000000170 0.000000101 46 1 0.000000504 0.000000117 -0.000000332 47 1 0.000000500 -0.000000069 -0.000000581 48 1 0.000000533 0.000000128 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000367 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 0.000000071 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= 7.73D-12 DEPred=-1.57D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.15830077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28148 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93306 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09705 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00001 -0.00001 -3.11261 D5 1.22824 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88293 -0.00000 0.00000 -0.00001 -0.00001 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 -3.13791 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0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-6.863056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973663 7.928264 6.666316 2 9 0 -2.012119 10.806892 2.820629 3 9 0 2.347904 9.408304 -0.072986 4 8 0 1.087442 8.426217 4.446918 5 7 0 1.127631 11.186063 5.097257 6 7 0 2.117651 10.906728 5.974754 7 7 0 2.737504 12.579300 4.591081 8 7 0 -0.487024 7.382639 6.488853 9 7 0 3.761102 4.252832 12.000348 10 6 0 3.055650 11.765376 5.631112 11 6 0 1.519867 12.182321 4.282809 12 6 0 -0.105026 10.428608 5.106125 13 6 0 -0.056482 9.192661 4.168626 14 6 0 -1.346597 8.331837 4.367069 15 6 0 -1.353577 7.107254 3.441441 16 6 0 -1.470736 7.876747 5.798026 17 6 0 -2.190373 7.235990 8.031300 18 6 0 -0.870756 7.018998 7.765155 19 6 0 2.981828 4.724050 11.286728 20 6 0 0.123776 6.437859 8.684456 21 6 0 -0.112310 6.381012 10.061834 22 6 0 0.818453 5.818457 10.917092 23 6 0 2.013424 5.306800 10.403151 24 6 0 2.264296 5.366982 9.030225 25 6 0 1.324792 5.928715 8.182389 26 6 0 0.058009 9.654067 2.719146 27 6 0 1.168235 9.311351 1.951940 28 6 0 1.265842 9.754671 0.644577 29 6 0 0.293955 10.539126 0.050127 30 6 0 -0.818773 10.888937 0.804411 31 6 0 -0.913280 10.444070 2.109436 32 1 0 4.001430 11.811991 6.152078 33 1 0 0.892678 12.581529 3.498802 34 1 0 0.947397 8.008164 5.317037 35 1 0 -2.208166 8.960445 4.132030 36 1 0 -2.740299 7.011945 8.932394 37 1 0 -1.024620 6.795539 10.475502 38 1 0 0.629747 5.780211 11.983579 39 1 0 3.192171 4.971613 8.633574 40 1 0 1.514546 5.971141 7.117155 41 1 0 1.950669 8.702555 2.383674 42 1 0 0.410659 10.865239 -0.976112 43 1 0 -1.614025 11.500585 0.395473 44 1 0 -0.926960 11.085941 4.822144 45 1 0 -0.255374 10.105013 6.135537 46 1 0 -0.463386 6.500815 3.615247 47 1 0 -2.237262 6.493084 3.627237 48 1 0 -1.365207 7.414070 2.394265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899017 0.000000 3 F 8.713655 5.416536 0.000000 4 O 4.654703 4.233167 4.794037 0.000000 5 N 5.467705 3.896772 5.601866 2.835719 0.000000 6 N 5.938937 5.197448 6.234858 3.090073 1.352098 7 N 7.652199 5.369809 5.653364 4.471195 2.188382 8 N 2.551974 5.244739 7.429527 2.781636 4.360009 9 N 9.344397 12.670952 13.203841 9.034374 10.132005 10 C 7.221335 5.873652 6.212360 4.052918 2.082754 11 C 6.630981 4.062598 5.230082 3.784473 1.345253 12 C 4.112784 3.000599 5.820745 2.422004 1.446810 13 C 4.043155 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437177 3.847282 15 C 3.701156 3.808727 5.598838 2.951139 5.053197 16 C 1.736482 4.212332 7.169133 2.944773 4.265461 17 C 1.719293 6.319351 9.539096 5.000851 5.934714 18 C 2.540950 6.332392 8.803693 4.101891 5.336259 19 C 8.190425 11.559208 12.303950 8.004857 9.138118 20 C 3.986016 7.618067 9.511208 4.779011 6.034994 21 C 4.702220 8.696708 10.859637 6.095043 7.019472 22 C 6.074580 9.922164 11.662249 6.981112 7.923211 23 C 6.760698 10.195619 11.255384 6.787114 7.968869 24 C 6.291617 9.297280 9.960308 5.634768 7.114910 25 C 4.977287 7.979978 9.016957 4.499733 6.098903 26 C 5.267787 2.371652 3.619395 2.356384 3.024320 27 C 6.426008 3.620209 2.345494 2.648566 3.661859 28 C 7.587523 4.072763 1.343773 4.031676 4.679139 29 C 7.827380 3.614603 2.347897 4.942243 5.156264 30 C 6.911661 2.344342 3.604156 4.792337 4.722848 31 C 5.598179 1.358264 4.058460 3.679462 3.693636 32 H 7.999980 6.947773 6.874829 4.781460 3.124605 33 H 6.828954 3.470894 4.994468 4.266553 2.134851 34 H 4.147487 4.777412 5.742313 0.975443 3.190584 35 H 2.841476 2.273229 6.216149 3.353444 4.124630 36 H 2.455445 7.230874 10.617402 6.063932 6.862392 37 H 4.426255 8.698459 11.378535 6.592704 7.268728 38 H 6.772885 10.779917 12.707316 8.000756 8.768839 39 H 7.115434 9.742969 9.808221 5.821707 7.442261 40 H 4.917073 7.367631 8.012909 3.652395 5.605810 41 H 6.571879 4.508087 2.586707 2.253552 3.769448 42 H 8.859241 4.504276 2.586739 5.984657 6.123952 43 H 7.343947 2.553639 4.504883 5.758807 5.451822 44 H 4.190570 2.293795 6.123846 3.357490 2.075345 45 H 3.522649 3.816726 6.768176 2.733669 2.039460 46 H 4.200966 4.644597 5.473565 2.608432 5.165194 47 H 3.440644 4.394342 6.573729 3.932243 5.958818 48 H 4.593686 3.480161 4.883798 3.354595 5.267669 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412237 6.403468 0.000000 9 N 9.125955 11.192634 7.630128 0.000000 10 C 1.317273 1.358438 5.700407 9.874368 0.000000 11 C 2.201627 1.317294 5.650769 11.289834 2.085760 12 C 2.433805 3.601489 3.366866 10.030826 3.471661 13 C 3.305598 4.410686 2.974055 10.015575 4.294542 14 C 4.606053 5.896694 2.478268 10.049568 5.724227 15 C 5.736122 6.928340 3.180169 10.371238 6.777466 16 C 4.699845 6.424952 1.299644 8.886714 5.969713 17 C 6.021858 8.041768 2.302617 7.750654 7.334644 18 C 5.220207 7.349234 1.381460 6.858764 6.519119 19 C 8.196913 10.324549 6.490041 1.156965 9.031706 20 C 5.593640 7.829724 2.467054 5.385131 6.804501 21 C 6.493001 8.744675 3.729592 4.826003 7.658893 22 C 7.211458 9.455695 4.874447 3.504827 8.265137 23 C 7.140081 9.337757 5.087541 2.591576 8.097641 24 C 6.328206 8.482184 4.253376 3.507619 7.288323 25 C 5.502989 7.689182 2.874828 4.829183 6.600870 26 C 4.050959 4.386436 4.434765 11.359003 4.682203 27 C 4.430536 4.484101 5.200327 11.544786 4.808417 28 C 5.519384 5.071411 6.546345 12.862740 5.666734 29 C 6.209847 5.545584 7.213219 13.940817 6.346498 30 C 5.946036 5.462903 6.687082 13.797179 6.251107 31 C 4.933688 4.903672 5.360350 12.570260 5.468131 32 H 2.097515 2.150112 6.314966 9.560383 1.080776 33 H 3.230457 2.143936 6.154059 12.242195 3.145044 34 H 3.194332 4.962537 1.954993 8.166156 4.319723 35 H 5.088844 6.145444 3.317592 10.940942 6.150011 36 H 6.893232 8.935813 3.344481 7.700212 8.190641 37 H 6.858023 9.068179 4.065349 5.629711 8.050838 38 H 8.037475 10.262517 5.831548 3.484043 9.058754 39 H 6.591625 8.627014 4.893808 3.489341 7.428905 40 H 5.101847 7.179446 2.528512 5.643153 6.177094 41 H 4.216885 4.530001 4.953486 10.749797 4.598664 42 H 7.157519 6.272627 8.286136 14.944495 7.173676 43 H 6.738430 6.140241 7.440221 14.700171 7.020533 44 H 3.260412 3.963812 4.084839 10.963390 4.120346 45 H 2.509949 4.179085 2.754962 9.207395 3.738199 46 H 5.625042 6.938726 3.005958 9.654515 6.645519 47 H 6.629959 7.919553 3.470373 10.540783 7.734824 48 H 6.094987 6.952542 4.187822 11.337959 6.996786 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381713 1.552040 0.000000 14 C 4.801035 2.546400 1.563584 0.000000 15 C 5.892443 3.919368 2.561283 1.535070 0.000000 16 C 5.456882 2.975885 2.527191 1.506704 2.481802 17 C 7.230716 4.806052 4.827246 3.916558 4.667291 18 C 6.670961 4.391153 4.280523 3.673821 4.351484 19 C 10.335280 8.959380 8.936844 8.923736 9.274909 20 C 7.370374 5.364967 5.292839 4.938519 5.488157 21 C 8.349630 6.398604 6.529808 6.144878 6.774790 22 C 9.219787 7.474868 7.595562 7.342161 7.890759 23 C 9.218187 7.666761 7.632413 7.541543 7.940009 24 C 8.339123 6.828785 6.607343 6.601056 6.881284 25 C 7.372406 5.635318 5.354582 5.240990 5.571284 26 C 3.312723 2.514789 1.525449 2.537097 3.000090 27 C 3.714708 3.580271 2.535293 3.621695 3.665541 28 C 4.381180 4.715812 3.805695 4.765107 4.657534 29 C 4.703035 5.072920 4.347160 5.118547 5.098344 30 C 4.386494 4.384756 3.844006 4.417000 4.641235 31 C 3.696657 3.103814 2.557419 3.121890 3.619729 32 H 3.128812 4.457661 5.221266 6.625641 7.626152 33 H 1.080462 2.866003 3.582457 4.881406 5.917486 34 H 4.338310 2.647759 1.931231 2.503919 3.102254 35 H 4.929649 2.743640 2.164488 1.092105 2.154427 36 H 8.154781 5.767026 5.886586 4.952445 5.664155 37 H 8.593095 6.547904 6.816170 6.306888 7.048645 38 H 10.053914 8.333477 8.555069 8.272118 8.869202 39 H 8.586039 7.286508 6.950306 7.077753 7.223783 40 H 6.827321 5.151337 4.641136 4.617575 4.798725 41 H 3.987615 3.823203 2.730368 3.865650 3.818625 42 H 5.533651 6.119656 5.429923 6.168927 6.062157 43 H 5.039585 5.061270 4.689257 5.087834 5.352299 44 H 2.734940 1.090096 2.183879 2.822813 4.233000 45 H 3.301407 1.089498 2.177311 2.731739 4.177411 46 H 6.054621 4.216479 2.778098 2.167473 1.091062 47 H 6.849322 4.714010 3.512352 2.172935 1.092074 48 H 5.884425 4.246137 2.832755 2.175914 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228171 0.000000 21 C 4.718326 3.028598 2.501400 3.717469 1.398620 22 C 5.973423 4.403434 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434612 2.793560 24 C 5.540442 4.933064 3.762727 2.453572 2.418297 25 C 4.158724 3.753422 2.486610 3.719396 1.397762 26 C 3.869810 6.254702 5.767877 10.308116 6.777406 27 C 4.880024 7.248861 6.573115 10.557969 7.394229 28 C 6.129722 8.535388 7.921590 11.895677 8.771841 29 C 6.575769 8.987865 8.559761 12.934487 9.560386 30 C 5.868095 8.212991 7.964363 12.740854 9.099208 31 C 4.528532 6.855014 6.612117 11.494050 7.768918 32 H 6.749526 7.925256 7.022321 8.811534 7.094395 33 H 5.745184 7.656601 7.228639 11.258611 8.076317 34 H 2.469006 4.220080 3.205841 7.110663 3.805748 35 H 2.119846 4.263609 4.330990 9.801672 5.703154 36 H 3.490549 1.079160 2.204016 6.596976 2.931548 37 H 4.821495 2.743557 2.723892 4.582660 2.157451 38 H 6.860652 5.068814 4.645557 2.670836 3.401870 39 H 6.182462 5.870428 4.631773 2.672968 3.401105 40 H 3.779331 4.020190 2.684693 4.592765 2.146741 41 H 4.903649 7.155049 6.305168 9.805925 6.940190 42 H 7.639351 10.053372 9.635629 13.953579 10.630643 43 H 6.506943 8.764975 8.657325 13.625810 9.867034 44 H 3.398083 5.168851 5.020408 9.876393 6.134017 45 H 2.560506 3.945812 3.543704 8.122131 4.482049 46 H 2.769921 4.798384 4.201928 8.595232 5.103489 47 H 2.685965 4.466529 4.389339 9.435899 5.581488 48 H 3.436684 5.699893 5.408052 10.257135 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782216 2.419620 1.396955 0.000000 25 C 2.408765 2.783368 2.406819 1.384572 0.000000 26 C 8.040955 9.082759 9.042473 7.942073 6.732756 27 C 8.717629 9.627908 9.390088 8.176889 7.091208 28 C 10.097802 11.009928 10.750451 9.516712 8.453403 29 C 10.848467 11.859627 11.726846 10.548719 9.404902 30 C 10.320870 11.430512 11.459380 10.375997 9.145120 31 C 8.966082 10.098020 10.185423 9.152657 7.891651 32 H 7.855227 8.292115 8.021303 7.269079 6.774916 33 H 9.084592 10.038710 10.091967 9.193893 8.147554 34 H 5.126763 6.014321 5.856820 4.743188 3.560446 35 H 6.797695 8.066571 8.396303 7.543753 6.170784 36 H 2.929171 4.245958 5.260088 5.268914 4.273273 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141721 1.082834 41 H 8.282487 9.078500 8.709024 7.443188 6.458406 42 H 11.925520 12.926121 12.765294 11.566918 10.444283 43 H 11.041001 12.202786 12.315639 11.279246 10.015908 44 H 7.089031 8.242649 8.555231 7.784507 6.554282 45 H 5.413360 6.510833 6.810494 6.097286 4.912025 46 H 6.457251 7.444841 7.323653 6.168291 4.937981 47 H 6.777317 7.933127 8.086323 7.122108 5.810004 48 H 7.837639 8.941641 8.944160 7.835805 6.553225 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784565 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656167 5.649898 6.484486 7.252541 7.258369 33 H 3.142383 3.628054 4.034474 4.052560 3.612988 34 H 3.201413 3.615376 4.998357 5.879889 5.637553 35 H 2.759149 4.034354 4.986167 5.041307 4.089320 36 H 7.308611 8.324101 9.605187 10.027082 9.208009 37 H 8.336926 9.153635 10.519019 11.155336 10.503727 38 H 10.057999 10.648600 12.032203 12.851742 12.376230 39 H 8.168771 8.220334 9.508547 10.633551 10.601801 40 H 5.918440 6.160876 7.501415 8.502895 8.335457 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728191 3.972037 4.902318 4.955984 4.024014 45 H 3.460244 4.489882 5.708544 6.125555 5.417827 46 H 3.319314 3.650739 4.733148 5.439816 5.223285 47 H 4.010575 4.727226 5.639676 5.964329 5.413314 48 H 2.673701 3.195881 3.932205 4.244263 3.860171 31 32 33 34 35 31 C 0.000000 32 H 6.509112 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949091 4.921853 0.000000 35 H 2.822899 7.125376 4.809206 3.502664 0.000000 36 H 7.853040 8.730493 8.587358 5.259502 5.208004 37 H 9.127718 8.313722 9.264344 5.654120 6.806411 38 H 11.028654 9.041959 10.877430 7.036153 8.933893 39 H 9.453407 7.321441 9.463846 5.025841 8.083212 40 H 7.139936 6.421176 7.561510 2.776968 5.630763 41 H 3.363077 5.298592 4.172445 3.177004 4.518757 42 H 3.383904 8.037479 4.816934 6.932149 6.048107 43 H 2.131885 8.047906 4.133116 6.555888 4.557101 44 H 2.787646 5.156055 2.701685 3.637423 2.575941 45 H 4.093566 4.586330 3.795198 2.552131 3.022825 46 H 4.244894 7.387738 6.231176 2.675537 3.059592 47 H 4.434742 8.578279 6.847057 3.910620 2.518637 48 H 3.076729 7.890732 5.746362 3.774080 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317665 0.000000 38 H 4.710001 2.458071 0.000000 39 H 6.280641 4.949821 4.294459 0.000000 40 H 4.741526 4.290162 4.949889 2.472450 0.000000 41 H 8.230983 8.829878 10.121418 7.383936 5.482397 42 H 11.088503 12.237727 13.923329 11.611103 9.522171 43 H 9.710582 11.139652 13.116454 11.558257 9.248984 44 H 6.064635 7.097714 9.047666 8.299353 6.114672 45 H 4.854311 5.511775 7.327138 6.669150 4.602727 46 H 5.806689 6.889481 8.470135 6.394151 4.056616 47 H 5.354153 6.961373 8.863204 7.540361 5.150536 48 H 6.693259 8.112027 9.929969 8.103349 5.716705 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461772 5.954637 4.498822 0.000000 45 H 4.572744 7.183111 6.061508 1.771510 0.000000 46 H 3.491718 6.394742 6.057112 4.763914 4.402882 47 H 4.895608 6.878811 5.992310 4.923314 4.823430 48 H 3.557434 5.140399 4.555950 4.423719 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307468 0.0724191 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4995203502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000053 -0.000022 0.000032 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 3.33D-15 for 105. 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 3.33D-15 for 3476. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000331 -0.000000405 -0.000000459 2 9 0.000000137 0.000000010 0.000000140 3 9 0.000000434 0.000000950 0.000000551 4 8 -0.000000363 0.000000407 0.000000145 5 7 0.000000309 -0.000000553 0.000000578 6 7 -0.000001046 0.000000262 0.000000314 7 7 -0.000000383 0.000000799 0.000000969 8 7 0.000000410 -0.000000345 0.000000111 9 7 -0.000000412 -0.000000442 0.000000052 10 6 -0.000000552 -0.000000014 0.000000377 11 6 0.000000321 0.000000658 0.000000634 12 6 -0.000000397 0.000000189 0.000000505 13 6 0.000000893 -0.000000003 -0.000000398 14 6 -0.000000118 -0.000000450 -0.000000302 15 6 0.000000957 0.000000120 -0.000000438 16 6 -0.000000293 -0.000000114 -0.000000488 17 6 -0.000000357 -0.000000893 -0.000000238 18 6 -0.000000243 -0.000000070 -0.000000744 19 6 -0.000000169 -0.000000336 -0.000000081 20 6 -0.000000139 -0.000000502 0.000000044 21 6 -0.000000409 -0.000000328 -0.000000446 22 6 -0.000000264 -0.000000679 -0.000000125 23 6 -0.000000564 -0.000000300 -0.000000171 24 6 0.000000165 -0.000000327 -0.000000021 25 6 -0.000000511 -0.000000201 -0.000000211 26 6 0.000000046 0.000000385 0.000000171 27 6 0.000000181 0.000000681 0.000000143 28 6 0.000000864 0.000000491 -0.000000102 29 6 0.000000424 0.000000671 0.000000513 30 6 0.000000330 0.000000442 -0.000000071 31 6 0.000000359 -0.000000013 0.000000183 32 1 -0.000000533 0.000000308 0.000000827 33 1 -0.000000358 0.000000136 0.000000446 34 1 -0.000000043 -0.000000021 0.000000154 35 1 0.000000222 -0.000000177 -0.000000415 36 1 -0.000000250 -0.000000817 -0.000000525 37 1 -0.000000526 -0.000000637 -0.000000529 38 1 -0.000000508 -0.000000720 -0.000000340 39 1 -0.000000128 -0.000000062 0.000000022 40 1 -0.000000041 -0.000000006 -0.000000246 41 1 0.000000398 0.000000471 0.000000165 42 1 0.000000611 0.000000742 0.000000212 43 1 0.000000415 0.000000348 0.000000017 44 1 -0.000000218 0.000000003 0.000000142 45 1 -0.000000089 -0.000000063 0.000000088 46 1 0.000000290 0.000000147 -0.000000365 47 1 0.000000314 -0.000000075 -0.000000532 48 1 0.000000502 0.000000332 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000149 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= 7.69D-11 DEPred=-6.86D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.54518047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37318 0.62682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28148 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -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 0.000283 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.916437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973655 7.928258 6.666309 2 9 0 -2.012122 10.806882 2.820633 3 9 0 2.347911 9.408332 -0.072985 4 8 0 1.087448 8.426219 4.446917 5 7 0 1.127620 11.186065 5.097259 6 7 0 2.117639 10.906738 5.974759 7 7 0 2.737478 12.579325 4.591099 8 7 0 -0.487018 7.382628 6.488847 9 7 0 3.761090 4.252821 12.000356 10 6 0 3.055630 11.765398 5.631125 11 6 0 1.519848 12.182333 4.282818 12 6 0 -0.105031 10.428602 5.106127 13 6 0 -0.056478 9.192657 4.168623 14 6 0 -1.346589 8.331825 4.367062 15 6 0 -1.353557 7.107244 3.441431 16 6 0 -1.470730 7.876734 5.798018 17 6 0 -2.190367 7.235986 8.031295 18 6 0 -0.870751 7.018993 7.765150 19 6 0 2.981820 4.724041 11.286732 20 6 0 0.123779 6.437855 8.684453 21 6 0 -0.112273 6.381088 10.061840 22 6 0 0.818486 5.818531 10.917101 23 6 0 2.013419 5.306793 10.403153 24 6 0 2.264258 5.366896 9.030217 25 6 0 1.324757 5.928631 8.182378 26 6 0 0.058012 9.654069 2.719146 27 6 0 1.168240 9.311363 1.951939 28 6 0 1.265847 9.754689 0.644579 29 6 0 0.293955 10.539141 0.050131 30 6 0 -0.818776 10.888942 0.804415 31 6 0 -0.913281 10.444069 2.109438 32 1 0 4.001407 11.812021 6.152094 33 1 0 0.892656 12.581537 3.498812 34 1 0 0.947402 8.008161 5.317034 35 1 0 -2.208161 8.960427 4.132019 36 1 0 -2.740292 7.011940 8.932390 37 1 0 -1.024552 6.795682 10.475509 38 1 0 0.629808 5.780348 11.983594 39 1 0 3.192104 4.971463 8.633561 40 1 0 1.514484 5.970997 7.117137 41 1 0 1.950677 8.702568 2.383671 42 1 0 0.410658 10.865259 -0.976106 43 1 0 -1.614030 11.500587 0.395479 44 1 0 -0.926971 11.085930 4.822148 45 1 0 -0.255374 10.105003 6.135538 46 1 0 -0.463366 6.500806 3.615244 47 1 0 -2.237243 6.493072 3.627218 48 1 0 -1.365178 7.414063 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899004 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467694 3.896767 5.601863 2.835720 0.000000 6 N 5.938928 5.197443 6.234858 3.090076 1.352097 7 N 7.652187 5.369806 5.653374 4.471205 2.188382 8 N 2.551974 5.244736 7.429531 2.781637 4.360012 9 N 9.344393 12.670951 13.203859 9.034381 10.132017 10 C 7.221325 5.873647 6.212366 4.052925 2.082753 11 C 6.630969 4.062593 5.230086 3.784480 1.345253 12 C 4.112772 3.000596 5.820745 2.422004 1.446810 13 C 4.043150 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847283 15 C 3.701165 3.808730 5.598838 2.951136 5.053196 16 C 1.736481 4.212326 7.169134 2.944773 4.265461 17 C 1.719293 6.319341 9.539099 5.000850 5.934706 18 C 2.540949 6.332383 8.803697 4.101890 5.336255 19 C 8.190421 11.559206 12.303966 8.004863 9.138128 20 C 3.986014 7.618061 9.511215 4.779013 6.034994 21 C 4.702220 8.696675 10.859621 6.095019 7.019416 22 C 6.074579 9.922136 11.662238 6.981093 7.923165 23 C 6.760694 10.195615 11.255397 6.787119 7.968876 24 C 6.291612 9.297301 9.960345 5.634801 7.114972 25 C 4.977281 7.980000 9.016993 4.499770 6.098969 26 C 5.267782 2.371651 3.619395 2.356385 3.024318 27 C 6.426007 3.620209 2.345494 2.648569 3.661857 28 C 7.587520 4.072764 1.343772 4.031679 4.679136 29 C 7.827375 3.614604 2.347897 4.942245 5.156259 30 C 6.911653 2.344343 3.604156 4.792339 4.722843 31 C 5.598171 1.358265 4.058460 3.679462 3.693631 32 H 7.999970 6.947768 6.874837 4.781469 3.124604 33 H 6.828939 3.470888 4.994470 4.266558 2.134850 34 H 4.147484 4.777410 5.742317 0.975443 3.190588 35 H 2.841475 2.273226 6.216145 3.353443 4.124632 36 H 2.455447 7.230864 10.617405 6.063930 6.862382 37 H 4.426256 8.698399 11.378496 6.592657 7.268623 38 H 6.772886 10.779875 12.707291 8.000724 8.768763 39 H 7.115427 9.743009 9.808282 5.821761 7.442365 40 H 4.917063 7.367678 8.012972 3.652472 5.605934 41 H 6.571879 4.508087 2.586707 2.253556 3.769448 42 H 8.859236 4.504276 2.586739 5.984659 6.123947 43 H 7.343938 2.553640 4.504883 5.758808 5.451817 44 H 4.190553 2.293793 6.123848 3.357491 2.075345 45 H 3.522639 3.816725 6.768175 2.733666 2.039459 46 H 4.200972 4.644603 5.473574 2.608432 5.165197 47 H 3.440659 4.394339 6.573726 3.932243 5.958818 48 H 4.593695 3.480166 4.883791 3.354587 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412242 6.403475 0.000000 9 N 9.125971 11.192655 7.630127 0.000000 10 C 1.317273 1.358438 5.700414 9.874390 0.000000 11 C 2.201627 1.317294 5.650774 11.289849 2.085760 12 C 2.433803 3.601489 3.366866 10.030830 3.471661 13 C 3.305599 4.410691 2.974056 10.015579 4.294546 14 C 4.606056 5.896699 2.478267 10.049569 5.724231 15 C 5.736123 6.928346 3.180167 10.371235 6.777469 16 C 4.699846 6.424954 1.299644 8.886713 5.969715 17 C 6.021850 8.041759 2.302618 7.750649 7.334636 18 C 5.220204 7.349232 1.381460 6.858762 6.519117 19 C 8.196927 10.324567 6.490040 1.156965 9.031724 20 C 5.593642 7.829727 2.467054 5.385129 6.804504 21 C 6.492938 8.744612 3.729584 4.826003 7.658828 22 C 7.211407 9.455643 4.874441 3.504826 8.265082 23 C 7.140092 9.337771 5.087540 2.591576 8.097656 24 C 6.328284 8.482267 4.253382 3.507619 7.288410 25 C 5.503071 7.689265 2.874836 4.829183 6.600959 26 C 4.050958 4.386442 4.434766 11.359010 4.682205 27 C 4.430537 4.484110 5.200330 11.544799 4.808423 28 C 5.519383 5.071419 6.546348 12.862755 5.666738 29 C 6.209844 5.545588 7.213220 13.940828 6.346498 30 C 5.946033 5.462903 6.687082 13.797186 6.251106 31 C 4.933685 4.903673 5.360349 12.570264 5.468130 32 H 2.097515 2.150111 6.314973 9.560408 1.080776 33 H 3.230457 2.143937 6.154061 12.242208 3.145044 34 H 3.194340 4.962549 1.954993 8.166162 4.319735 35 H 5.088847 6.145447 3.317593 10.940943 6.150014 36 H 6.893223 8.935802 3.344482 7.700202 8.190630 37 H 6.857908 9.068059 4.065332 5.629713 8.050716 38 H 8.037389 10.262425 5.831540 3.484041 9.058659 39 H 6.591752 8.627152 4.893818 3.489340 7.429051 40 H 5.101996 7.179595 2.528529 5.643154 6.177252 41 H 4.216890 4.530015 4.953491 10.749813 4.598674 42 H 7.157516 6.272630 8.286137 14.944507 7.173676 43 H 6.738426 6.140238 7.440220 14.700176 7.020530 44 H 3.260409 3.963811 4.084836 10.963391 4.120344 45 H 2.509945 4.179082 2.754962 9.207394 3.738194 46 H 5.625045 6.938738 3.005954 9.654510 6.645527 47 H 6.629962 7.919558 3.470376 10.540785 7.734828 48 H 6.094981 6.952542 4.187818 11.337955 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381716 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892446 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975882 2.527190 1.506704 2.481803 17 C 7.230707 4.806041 4.827243 3.916559 4.667299 18 C 6.670957 4.391146 4.280521 3.673820 4.351486 19 C 10.335293 8.959383 8.936848 8.923736 9.274906 20 C 7.370375 5.364963 5.292839 4.938519 5.488158 21 C 8.349572 6.398555 6.529780 6.144868 6.774798 22 C 9.219739 7.474828 7.595541 7.342153 7.890766 23 C 9.218197 7.666762 7.632416 7.541543 7.940007 24 C 8.339192 6.828827 6.607371 6.601064 6.881273 25 C 7.372477 5.635366 5.354615 5.240999 5.571272 26 C 3.312726 2.514789 1.525449 2.537097 3.000090 27 C 3.714713 3.580271 2.535294 3.621695 3.665541 28 C 4.381183 4.715812 3.805695 4.765107 4.657534 29 C 4.703035 5.072918 4.347160 5.118546 5.098346 30 C 4.386492 4.384754 3.844005 4.416999 4.641237 31 C 3.696655 3.103812 2.557418 3.121889 3.619731 32 H 3.128812 4.457660 5.221270 6.625645 7.626156 33 H 1.080463 2.866003 3.582459 4.881407 5.917487 34 H 4.338319 2.647760 1.931231 2.503917 3.102249 35 H 4.929651 2.743643 2.164488 1.092105 2.154425 36 H 8.154769 5.767015 5.886583 4.952447 5.664163 37 H 8.592986 6.547816 6.816118 6.306867 7.048657 38 H 10.053832 8.333415 8.555034 8.272107 8.869213 39 H 8.586155 7.286580 6.950355 7.077767 7.223766 40 H 6.827451 5.151430 4.641201 4.617592 4.798700 41 H 3.987623 3.823205 2.730369 3.865650 3.818622 42 H 5.533649 6.119654 5.429922 6.168926 6.062159 43 H 5.039581 5.061268 4.689257 5.087833 5.352302 44 H 2.734940 1.090096 2.183880 2.822814 4.233001 45 H 3.301406 1.089498 2.177312 2.731743 4.177412 46 H 6.054630 4.216481 2.778101 2.167473 1.091062 47 H 6.849324 4.714010 3.512352 2.172935 1.092074 48 H 5.884424 4.246134 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028603 2.501399 3.717469 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434612 2.793559 24 C 5.540445 4.933055 3.762725 2.453572 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254699 5.767875 10.308121 6.777407 27 C 4.880025 7.248862 6.573116 10.557980 7.394233 28 C 6.129723 8.535389 7.921592 11.895689 8.771846 29 C 6.575768 8.987862 8.559760 12.934496 9.560388 30 C 5.868092 8.212986 7.964360 12.740859 9.099207 31 C 4.528529 6.855008 6.612112 11.494053 7.768916 32 H 6.749529 7.925249 7.022321 8.811556 7.094399 33 H 5.745182 7.656589 7.228633 11.258621 8.076316 34 H 2.469005 4.220079 3.205839 7.110667 3.805749 35 H 2.119847 4.263610 4.330990 9.801673 5.703154 36 H 3.490551 1.079160 2.204015 6.596967 2.931543 37 H 4.821480 2.743570 2.723889 4.582663 2.157449 38 H 6.860645 5.068820 4.645556 2.670835 3.401869 39 H 6.182469 5.870416 4.631771 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903651 7.155052 6.305172 9.805939 6.940197 42 H 7.639350 10.053370 9.635628 13.953589 10.630645 43 H 6.506941 8.764969 8.657320 13.625814 9.867032 44 H 3.398077 5.168835 5.020397 9.876391 6.134009 45 H 2.560506 3.945802 3.543696 8.122129 4.482042 46 H 2.769921 4.798388 4.201928 8.595227 5.103487 47 H 2.685970 4.466544 4.389347 9.435901 5.581495 48 H 3.436685 5.699900 5.408053 10.257131 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082739 9.042477 7.942103 6.732788 27 C 8.717609 9.627893 9.390097 8.176924 7.091244 28 C 10.097782 11.009913 10.750461 9.516748 8.453438 29 C 10.848443 11.859609 11.726852 10.548751 9.404934 30 C 10.320843 11.430490 11.459383 10.376025 9.145149 31 C 8.966053 10.097997 10.185424 9.152684 7.891678 32 H 7.855158 8.292057 8.021321 7.269176 6.775012 33 H 9.084536 10.038664 10.091974 9.193954 8.147617 34 H 5.126740 6.014304 5.856824 4.743218 3.560483 35 H 6.797684 8.066563 8.396303 7.543762 6.170795 36 H 2.929183 4.245963 5.260079 5.268896 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389395 2.141723 1.082834 41 H 8.282470 9.078489 8.709036 7.443227 6.458445 42 H 11.925498 12.926104 12.765302 11.566950 10.444315 43 H 11.040973 12.202763 12.315641 11.279273 10.015935 44 H 7.088980 8.242606 8.555228 7.784544 6.554323 45 H 5.413305 6.510789 6.810490 6.097325 4.912072 46 H 6.457259 7.444848 7.323649 6.168275 4.937964 47 H 6.777343 7.933150 8.086326 7.122091 5.809984 48 H 7.837643 8.941644 8.944156 7.835795 6.553214 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656170 5.649905 6.484492 7.252543 7.258368 33 H 3.142384 3.628057 4.034475 4.052557 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759146 4.034351 4.986163 5.041302 4.089316 36 H 7.308608 8.324101 9.605188 10.027079 9.208004 37 H 8.336876 9.153592 10.518976 11.155288 10.503675 38 H 10.057966 10.648572 12.032174 12.851710 12.376194 39 H 8.168821 8.220391 9.508604 10.633605 10.601850 40 H 5.918501 6.160941 7.501477 8.502952 8.335510 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728192 3.972039 4.902320 4.955985 4.024014 45 H 3.460243 4.489882 5.708543 6.125554 5.417827 46 H 3.319321 3.650747 4.733158 5.439826 5.223294 47 H 4.010573 4.727223 5.639674 5.964326 5.413311 48 H 2.673696 3.195872 3.932200 4.244261 3.860172 31 32 33 34 35 31 C 0.000000 32 H 6.509111 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949103 4.921859 0.000000 35 H 2.822895 7.125379 4.809205 3.502663 0.000000 36 H 7.853034 8.730482 8.587345 5.259501 5.208007 37 H 9.127664 8.313594 9.264239 5.654077 6.806389 38 H 11.028616 9.041856 10.877353 7.036124 8.933880 39 H 9.453453 7.321604 9.463949 5.025890 8.083228 40 H 7.139990 6.421344 7.561626 2.777047 5.630782 41 H 3.363077 5.298604 4.172451 3.177008 4.518755 42 H 3.383904 8.037480 4.816931 6.932151 6.048102 43 H 2.131886 8.047903 4.133111 6.555889 4.557097 44 H 2.787646 5.156052 2.701685 3.637423 2.575944 45 H 4.093566 4.586325 3.795197 2.552130 3.022832 46 H 4.244902 7.387747 6.231183 2.675533 3.059591 47 H 4.434739 8.578285 6.847055 3.910618 2.518633 48 H 3.076730 7.890730 5.746359 3.774071 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949889 2.472452 0.000000 41 H 8.230986 8.829839 10.121393 7.383997 5.482467 42 H 11.088501 12.237679 13.923297 11.611158 9.522228 43 H 9.710575 11.139598 13.116416 11.558304 9.249035 44 H 6.064619 7.097622 9.047600 8.299418 6.114753 45 H 4.854301 5.511678 7.327070 6.669217 4.602818 46 H 5.806694 6.889494 8.470146 6.394127 4.056580 47 H 5.354170 6.961414 8.863237 7.540329 5.150490 48 H 6.693268 8.112033 9.929975 8.103335 5.716686 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461775 5.954637 4.498822 0.000000 45 H 4.572744 7.183110 6.061508 1.771511 0.000000 46 H 3.491723 6.394753 6.057121 4.763917 4.402882 47 H 4.895606 6.878808 5.992307 4.923313 4.823434 48 H 3.557422 5.140398 4.555954 4.423719 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307470 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4992647652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000045 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2931 903. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000009 -0.000000470 -0.000000497 2 9 0.000000107 0.000000027 -0.000000020 3 9 0.000000586 0.000000879 0.000000410 4 8 0.000000032 0.000000278 0.000000105 5 7 -0.000000137 -0.000000029 0.000000434 6 7 -0.000000444 0.000000153 0.000000406 7 7 -0.000000350 0.000000410 0.000000804 8 7 0.000000076 -0.000000285 -0.000000171 9 7 -0.000000456 -0.000000368 -0.000000056 10 6 -0.000000409 0.000000237 0.000000721 11 6 -0.000000170 0.000000385 0.000000608 12 6 -0.000000206 0.000000059 0.000000214 13 6 0.000000296 0.000000078 -0.000000051 14 6 0.000000118 -0.000000159 -0.000000251 15 6 0.000000529 0.000000060 -0.000000394 16 6 -0.000000088 -0.000000177 -0.000000354 17 6 -0.000000231 -0.000000599 -0.000000419 18 6 -0.000000126 -0.000000357 -0.000000411 19 6 -0.000000156 -0.000000447 0.000000065 20 6 -0.000000180 -0.000000412 -0.000000211 21 6 -0.000000392 -0.000000489 -0.000000368 22 6 -0.000000512 -0.000000527 -0.000000192 23 6 -0.000000366 -0.000000362 -0.000000174 24 6 -0.000000070 -0.000000217 -0.000000194 25 6 -0.000000215 -0.000000190 -0.000000191 26 6 0.000000195 0.000000300 0.000000099 27 6 0.000000338 0.000000525 0.000000189 28 6 0.000000606 0.000000605 0.000000185 29 6 0.000000476 0.000000630 0.000000279 30 6 0.000000352 0.000000414 0.000000083 31 6 0.000000259 0.000000195 0.000000081 32 1 -0.000000449 0.000000318 0.000000856 33 1 -0.000000229 0.000000256 0.000000519 34 1 0.000000049 0.000000050 0.000000041 35 1 0.000000143 -0.000000139 -0.000000320 36 1 -0.000000285 -0.000000745 -0.000000575 37 1 -0.000000482 -0.000000727 -0.000000407 38 1 -0.000000556 -0.000000737 -0.000000258 39 1 -0.000000017 -0.000000053 -0.000000009 40 1 0.000000049 -0.000000038 -0.000000138 41 1 0.000000388 0.000000517 0.000000225 42 1 0.000000604 0.000000742 0.000000262 43 1 0.000000358 0.000000363 0.000000069 44 1 -0.000000204 -0.000000068 0.000000147 45 1 -0.000000219 -0.000000127 0.000000108 46 1 0.000000435 0.000000124 -0.000000342 47 1 0.000000439 -0.000000076 -0.000000569 48 1 0.000000528 0.000000194 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000038 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= -8.37D-11 DEPred=-9.92D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.60686371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Quartic linear search produced a step of 0.08782. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 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0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.059757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928277 6.666315 2 9 0 -2.012120 10.806879 2.820636 3 9 0 2.347914 9.408336 -0.072984 4 8 0 1.087453 8.426218 4.446917 5 7 0 1.127618 11.186070 5.097252 6 7 0 2.117649 10.906745 5.974739 7 7 0 2.737459 12.579348 4.591085 8 7 0 -0.487017 7.382622 6.488847 9 7 0 3.761077 4.252800 12.000358 10 6 0 3.055629 11.765415 5.631101 11 6 0 1.519828 12.182348 4.282815 12 6 0 -0.105028 10.428599 5.106129 13 6 0 -0.056474 9.192655 4.168624 14 6 0 -1.346584 8.331821 4.367062 15 6 0 -1.353547 7.107238 3.441434 16 6 0 -1.470727 7.876735 5.798020 17 6 0 -2.190363 7.236002 8.031301 18 6 0 -0.870749 7.018996 7.765153 19 6 0 2.981811 4.724024 11.286734 20 6 0 0.123778 6.437853 8.684456 21 6 0 -0.112275 6.381086 10.061842 22 6 0 0.818482 5.818524 10.917103 23 6 0 2.013412 5.306781 10.403155 24 6 0 2.264252 5.366883 9.030219 25 6 0 1.324754 5.928623 8.182381 26 6 0 0.058015 9.654068 2.719147 27 6 0 1.168243 9.311364 1.951940 28 6 0 1.265849 9.754691 0.644579 29 6 0 0.293957 10.539142 0.050133 30 6 0 -0.818775 10.888941 0.804418 31 6 0 -0.913279 10.444067 2.109440 32 1 0 4.001411 11.812042 6.152061 33 1 0 0.892625 12.581552 3.498817 34 1 0 0.947406 8.008156 5.317032 35 1 0 -2.208156 8.960421 4.132015 36 1 0 -2.740287 7.011965 8.932399 37 1 0 -1.024552 6.795684 10.475512 38 1 0 0.629803 5.780341 11.983597 39 1 0 3.192096 4.971447 8.633563 40 1 0 1.514480 5.970989 7.117140 41 1 0 1.950681 8.702569 2.383670 42 1 0 0.410659 10.865262 -0.976104 43 1 0 -1.614029 11.500586 0.395482 44 1 0 -0.926974 11.085921 4.822158 45 1 0 -0.255361 10.104998 6.135541 46 1 0 -0.463357 6.500801 3.615251 47 1 0 -2.237234 6.493065 3.627220 48 1 0 -1.365166 7.414055 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794041 0.000000 5 N 5.467684 3.896759 5.601858 2.835724 0.000000 6 N 5.938927 5.197436 6.234839 3.090074 1.352097 7 N 7.652176 5.369790 5.653371 4.471218 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360023 9 N 9.344393 12.670954 13.203870 9.034388 10.132039 10 C 7.221322 5.873635 6.212349 4.052930 2.082753 11 C 6.630952 4.062579 5.230091 3.784493 1.345253 12 C 4.112757 3.000596 5.820745 2.422003 1.446810 13 C 4.043145 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701174 3.808734 5.598840 2.951133 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265463 17 C 1.719293 6.319333 9.539100 5.000850 5.934701 18 C 2.540949 6.332380 8.803700 4.101892 5.336260 19 C 8.190421 11.559208 12.303975 8.004869 9.138148 20 C 3.986013 7.618059 9.511220 4.779017 6.035005 21 C 4.702219 8.696673 10.859626 6.095022 7.019427 22 C 6.074579 9.922136 11.662244 6.981098 7.923180 23 C 6.760694 10.195616 11.255405 6.787125 7.968894 24 C 6.291612 9.297303 9.960354 5.634807 7.114991 25 C 4.977281 7.980001 9.017001 4.499775 6.098986 26 C 5.267777 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827370 3.614604 2.347897 4.942246 5.156250 30 C 6.911646 2.344343 3.604156 4.792339 4.722834 31 C 5.598163 1.358265 4.058460 3.679462 3.693623 32 H 7.999972 6.947756 6.874812 4.781472 3.124604 33 H 6.828915 3.470871 4.994490 4.266574 2.134850 34 H 4.147483 4.777409 5.742317 0.975443 3.190598 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230853 10.617406 6.063930 6.862375 37 H 4.426254 8.698397 11.378500 6.592660 7.268632 38 H 6.772885 10.779874 12.707297 8.000728 8.768778 39 H 7.115428 9.743011 9.808293 5.821768 7.442386 40 H 4.917064 7.367678 8.012980 3.652477 5.605950 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343930 2.553640 4.504882 5.758808 5.451807 44 H 4.190526 2.293796 6.123855 3.357491 2.075345 45 H 3.522630 3.816731 6.768173 2.733661 2.039458 46 H 4.200981 4.644608 5.473580 2.608431 5.165199 47 H 3.440674 4.394342 6.573727 3.932242 5.958818 48 H 4.593703 3.480172 4.883790 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403492 0.000000 9 N 9.126003 11.192700 7.630128 0.000000 10 C 1.317273 1.358438 5.700434 9.874436 0.000000 11 C 2.201627 1.317294 5.650786 11.289881 2.085760 12 C 2.433803 3.601489 3.366868 10.030836 3.471660 13 C 3.305596 4.410694 2.974058 10.015584 4.294545 14 C 4.606058 5.896701 2.478267 10.049569 5.724233 15 C 5.736122 6.928349 3.180163 10.371229 6.777469 16 C 4.699854 6.424958 1.299644 8.886714 5.969723 17 C 6.021857 8.041758 2.302618 7.750648 7.334642 18 C 5.220220 7.349244 1.381460 6.858763 6.519135 19 C 8.196957 10.324608 6.490041 1.156965 9.031767 20 C 5.593665 7.829750 2.467054 5.385129 6.804531 21 C 6.492962 8.744634 3.729584 4.826003 7.658856 22 C 7.211435 9.455671 4.874442 3.504826 8.265117 23 C 7.140121 9.337807 5.087540 2.591577 8.097695 24 C 6.328311 8.482304 4.253382 3.507619 7.288449 25 C 5.503095 7.689296 2.874836 4.829183 6.600992 26 C 4.050947 4.386437 4.434768 11.359017 4.682195 27 C 4.430523 4.484110 5.200333 11.544808 4.808412 28 C 5.519366 5.071413 6.546351 12.862764 5.666721 29 C 6.209826 5.545573 7.213222 13.940836 6.346478 30 C 5.946018 5.462886 6.687083 13.797192 6.251087 31 C 4.933673 4.903659 5.360350 12.570269 5.468116 32 H 2.097514 2.150111 6.314996 9.560465 1.080776 33 H 3.230457 2.143937 6.154069 12.242236 3.145044 34 H 3.194349 4.962568 1.954997 8.166168 4.319750 35 H 5.088850 6.145444 3.317594 10.940945 6.150015 36 H 6.893228 8.935796 3.344482 7.700202 8.190634 37 H 6.857930 9.068075 4.065334 5.629713 8.050741 38 H 8.037417 10.262453 5.831541 3.484041 9.058694 39 H 6.591779 8.627195 4.893817 3.489341 7.429092 40 H 5.102017 7.179626 2.528527 5.643155 6.177283 41 H 4.216877 4.530023 4.953494 10.749822 4.598668 42 H 7.157497 6.272614 8.286139 14.944516 7.173654 43 H 6.738411 6.140217 7.440221 14.700182 7.020510 44 H 3.260410 3.963810 4.084831 10.963391 4.120343 45 H 2.509946 4.179082 2.754963 9.207393 3.738195 46 H 5.625044 6.938747 3.005948 9.654501 6.645530 47 H 6.629964 7.919560 3.470372 10.540777 7.734831 48 H 6.094975 6.952541 4.187814 11.337948 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552041 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230699 4.806030 4.827240 3.916559 4.667303 18 C 6.670963 4.391142 4.280520 3.673819 4.351485 19 C 10.335322 8.959388 8.936852 8.923736 9.274900 20 C 7.370388 5.364963 5.292840 4.938519 5.488154 21 C 8.349584 6.398555 6.529782 6.144868 6.774795 22 C 9.219757 7.474830 7.595543 7.342153 7.890762 23 C 9.218222 7.666765 7.632419 7.541542 7.940001 24 C 8.339219 6.828831 6.607375 6.601063 6.881266 25 C 7.372499 5.635368 5.354618 5.240998 5.571265 26 C 3.312726 2.514789 1.525449 2.537097 3.000092 27 C 3.714720 3.580272 2.535294 3.621695 3.665542 28 C 4.381185 4.715812 3.805695 4.765107 4.657536 29 C 4.703029 5.072918 4.347160 5.118546 5.098349 30 C 4.386480 4.384754 3.844005 4.416999 4.641241 31 C 3.696646 3.103813 2.557418 3.121889 3.619734 32 H 3.128811 4.457660 5.221268 6.625648 7.626156 33 H 1.080463 2.866002 3.582465 4.881406 5.917491 34 H 4.338335 2.647761 1.931231 2.503916 3.102242 35 H 4.929647 2.743646 2.164488 1.092105 2.154425 36 H 8.154757 5.767002 5.886579 4.952447 5.664169 37 H 8.592993 6.547814 6.816119 6.306868 7.048656 38 H 10.053849 8.333417 8.555037 8.272107 8.869209 39 H 8.586186 7.286586 6.950359 7.077766 7.223758 40 H 6.827474 5.151432 4.641204 4.617590 4.798693 41 H 3.987636 3.823205 2.730369 3.865650 3.818621 42 H 5.533643 6.119654 5.429922 6.168926 6.062163 43 H 5.039565 5.061269 4.689257 5.087834 5.352307 44 H 2.734938 1.090096 2.183881 2.822810 4.232999 45 H 3.301405 1.089498 2.177312 2.731747 4.177414 46 H 6.054638 4.216481 2.778102 2.167473 1.091062 47 H 6.849325 4.714011 3.512352 2.172934 1.092074 48 H 5.884425 4.246135 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933056 3.762726 2.453573 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308127 6.777409 27 C 4.880026 7.248862 6.573119 10.557988 7.394237 28 C 6.129724 8.535389 7.921594 11.895697 8.771850 29 C 6.575768 8.987860 8.559760 12.934503 9.560390 30 C 5.868091 8.212982 7.964359 12.740864 9.099208 31 C 4.528527 6.855003 6.612110 11.494057 7.768917 32 H 6.749539 7.925261 7.022343 8.811609 7.094433 33 H 5.745178 7.656574 7.228633 11.258645 8.076324 34 H 2.469005 4.220080 3.205842 7.110673 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931543 37 H 4.821481 2.743567 2.723889 4.582663 2.157449 38 H 6.860645 5.068819 4.645556 2.670836 3.401870 39 H 6.182469 5.870417 4.631772 2.672967 3.401105 40 H 3.779339 4.020175 2.684690 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805947 6.940203 42 H 7.639350 10.053367 9.635629 13.953596 10.630648 43 H 6.506939 8.764963 8.657319 13.625818 9.867032 44 H 3.398066 5.168813 5.020385 9.876390 6.134001 45 H 2.560506 3.945793 3.543691 8.122127 4.482038 46 H 2.769922 4.798392 4.201926 8.595218 5.103482 47 H 2.685972 4.466552 4.389348 9.435894 5.581492 48 H 3.436685 5.699904 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040932 9.082742 9.042481 7.942108 6.732792 27 C 8.717613 9.627898 9.390103 8.176931 7.091250 28 C 10.097786 11.009918 10.750468 9.516755 8.453444 29 C 10.848446 11.859612 11.726858 10.548757 9.404939 30 C 10.320843 11.430492 11.459387 10.376030 9.145152 31 C 8.966054 10.097998 10.185428 9.152687 7.891681 32 H 7.855195 8.292100 8.021369 7.269222 6.775051 33 H 9.084541 10.038676 10.091994 9.193977 8.147635 34 H 5.126744 6.014309 5.856829 4.743223 3.560487 35 H 6.797686 8.066565 8.396304 7.543763 6.170795 36 H 2.929180 4.245961 5.260079 5.268897 4.273255 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078495 8.709044 7.443235 6.458452 42 H 11.925500 12.926108 12.765307 11.566957 10.444320 43 H 11.040972 12.202764 12.315644 11.279276 10.015938 44 H 7.088970 8.242600 8.555224 7.784543 6.554319 45 H 5.413302 6.510786 6.810488 6.097323 4.912069 46 H 6.457254 7.444841 7.323641 6.168266 4.937955 47 H 6.777341 7.933146 8.086319 7.122083 5.809977 48 H 7.837640 8.941639 8.944150 7.835787 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656158 5.649889 6.484470 7.252518 7.258346 33 H 3.142391 3.628075 4.034491 4.052563 3.612978 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336877 9.153594 10.518978 11.155289 10.503674 38 H 10.057969 10.648577 12.032179 12.851713 12.376196 39 H 8.168827 8.220399 9.508613 10.633613 10.601856 40 H 5.918505 6.160948 7.501484 8.502957 8.335514 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024021 45 H 3.460244 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439833 5.223302 47 H 4.010574 4.727224 5.639675 5.964328 5.413314 48 H 2.673697 3.195871 3.932200 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949118 4.921875 0.000000 35 H 2.822892 7.125381 4.809197 3.502663 0.000000 36 H 7.853028 8.730493 8.587325 5.259501 5.208006 37 H 9.127663 8.313627 9.264238 5.654080 6.806391 38 H 11.028618 9.041901 10.877363 7.036129 8.933882 39 H 9.453458 7.321653 9.463978 5.025895 8.083228 40 H 7.139993 6.421379 7.561647 2.777050 5.630781 41 H 3.363077 5.298593 4.172474 3.177008 4.518752 42 H 3.383904 8.037452 4.816935 6.932151 6.048099 43 H 2.131886 8.047880 4.133098 6.555889 4.557094 44 H 2.787651 5.156052 2.701681 3.637422 2.575941 45 H 4.093569 4.586325 3.795194 2.552127 3.022843 46 H 4.244908 7.387749 6.231194 2.675524 3.059591 47 H 4.434741 8.578288 6.847056 3.910613 2.518632 48 H 3.076735 7.890723 5.746363 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317697 0.000000 38 H 4.710012 2.458075 0.000000 39 H 6.280620 4.949822 4.294459 0.000000 40 H 4.741502 4.290160 4.949889 2.472453 0.000000 41 H 8.230988 8.829843 10.121399 7.384007 5.482475 42 H 11.088498 12.237680 13.923301 11.611166 9.522233 43 H 9.710568 11.139596 13.116417 11.558309 9.249038 44 H 6.064594 7.097610 9.047593 8.299419 6.114750 45 H 4.854289 5.511675 7.327068 6.669215 4.602814 46 H 5.806700 6.889490 8.470140 6.394117 4.056571 47 H 5.354180 6.961414 8.863234 7.540320 5.150482 48 H 6.693274 8.112032 9.929971 8.103326 5.716678 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491726 6.394761 6.057129 4.763915 4.402880 47 H 4.895605 6.878810 5.992310 4.923310 4.823437 48 H 3.557417 5.140402 4.555961 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990532401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000013 0.000003 -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 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2864 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3316 1962. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000081 -0.000000594 -0.000000557 2 9 0.000000120 0.000000046 -0.000000020 3 9 0.000000633 0.000000845 0.000000373 4 8 0.000000093 0.000000131 0.000000146 5 7 -0.000000126 0.000000111 0.000000418 6 7 -0.000000499 0.000000295 0.000000441 7 7 -0.000000253 0.000000393 0.000000701 8 7 0.000000008 -0.000000114 -0.000000199 9 7 -0.000000346 -0.000000347 -0.000000014 10 6 -0.000000326 0.000000170 0.000000857 11 6 -0.000000375 0.000000174 0.000000590 12 6 -0.000000138 0.000000011 0.000000203 13 6 0.000000107 0.000000152 -0.000000038 14 6 0.000000142 -0.000000057 -0.000000250 15 6 0.000000480 0.000000055 -0.000000383 16 6 0.000000094 -0.000000203 -0.000000294 17 6 -0.000000240 -0.000000608 -0.000000453 18 6 -0.000000143 -0.000000366 -0.000000417 19 6 -0.000000519 -0.000000354 -0.000000175 20 6 -0.000000184 -0.000000435 -0.000000232 21 6 -0.000000356 -0.000000581 -0.000000286 22 6 -0.000000301 -0.000000631 -0.000000272 23 6 -0.000000310 -0.000000344 -0.000000151 24 6 -0.000000119 -0.000000196 0.000000017 25 6 -0.000000103 -0.000000219 -0.000000136 26 6 0.000000205 0.000000287 0.000000083 27 6 0.000000339 0.000000513 0.000000224 28 6 0.000000515 0.000000640 0.000000258 29 6 0.000000501 0.000000612 0.000000236 30 6 0.000000349 0.000000403 0.000000120 31 6 0.000000270 0.000000199 0.000000089 32 1 -0.000000436 0.000000346 0.000000876 33 1 -0.000000164 0.000000272 0.000000513 34 1 0.000000089 0.000000110 0.000000015 35 1 0.000000131 -0.000000124 -0.000000307 36 1 -0.000000298 -0.000000764 -0.000000574 37 1 -0.000000484 -0.000000696 -0.000000391 38 1 -0.000000553 -0.000000696 -0.000000305 39 1 -0.000000070 -0.000000040 -0.000000015 40 1 0.000000042 -0.000000063 -0.000000156 41 1 0.000000386 0.000000531 0.000000218 42 1 0.000000598 0.000000743 0.000000268 43 1 0.000000355 0.000000364 0.000000072 44 1 -0.000000187 -0.000000038 0.000000084 45 1 -0.000000268 -0.000000166 0.000000067 46 1 0.000000447 0.000000125 -0.000000341 47 1 0.000000444 -0.000000076 -0.000000565 48 1 0.000000529 0.000000180 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000048 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= -8.64D-12 DEPred=-4.06D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.74981647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22823 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00001 -0.00001 -0.88294 D7 -2.97945 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 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-0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000029 0.000004 NO Predicted change in Energy=-2.003811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973660 7.928233 6.666298 2 9 0 -2.012125 10.806883 2.820635 3 9 0 2.347908 9.408340 -0.072987 4 8 0 1.087446 8.426220 4.446914 5 7 0 1.127620 11.186058 5.097268 6 7 0 2.117625 10.906732 5.974783 7 7 0 2.737491 12.579307 4.591120 8 7 0 -0.487016 7.382629 6.488843 9 7 0 3.761099 4.252846 12.000359 10 6 0 3.055626 11.765385 5.631156 11 6 0 1.519862 12.182320 4.282827 12 6 0 -0.105035 10.428601 5.106126 13 6 0 -0.056480 9.192657 4.168621 14 6 0 -1.346591 8.331823 4.367057 15 6 0 -1.353557 7.107245 3.441423 16 6 0 -1.470731 7.876728 5.798013 17 6 0 -2.190370 7.235964 8.031285 18 6 0 -0.870750 7.018987 7.765143 19 6 0 2.981827 4.724060 11.286734 20 6 0 0.123781 6.437855 8.684449 21 6 0 -0.112257 6.381123 10.061839 22 6 0 0.818504 5.818571 10.917102 23 6 0 2.013423 5.306805 10.403152 24 6 0 2.264249 5.366874 9.030213 25 6 0 1.324747 5.928604 8.182372 26 6 0 0.058009 9.654071 2.719145 27 6 0 1.168237 9.311367 1.951937 28 6 0 1.265843 9.754696 0.644577 29 6 0 0.293951 10.539148 0.050132 30 6 0 -0.818780 10.888947 0.804417 31 6 0 -0.913285 10.444072 2.109439 32 1 0 4.001396 11.812006 6.152137 33 1 0 0.892683 12.581521 3.498809 34 1 0 0.947402 8.008163 5.317033 35 1 0 -2.208163 8.960425 4.132016 36 1 0 -2.740295 7.011908 8.932377 37 1 0 -1.024526 6.795740 10.475508 38 1 0 0.629837 5.780415 11.983599 39 1 0 3.192085 4.971420 8.633555 40 1 0 1.514462 5.970945 7.117127 41 1 0 1.950674 8.702571 2.383666 42 1 0 0.410654 10.865269 -0.976105 43 1 0 -1.614034 11.500593 0.395482 44 1 0 -0.926970 11.085932 4.822142 45 1 0 -0.255387 10.105001 6.135535 46 1 0 -0.463367 6.500807 3.615233 47 1 0 -2.237243 6.493072 3.627207 48 1 0 -1.365179 7.414069 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899010 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654701 4.233165 4.794042 0.000000 5 N 5.467703 3.896772 5.601868 2.835715 0.000000 6 N 5.938926 5.197447 6.234880 3.090080 1.352097 7 N 7.652196 5.369820 5.653380 4.471195 2.188382 8 N 2.551974 5.244733 7.429530 2.781634 4.360000 9 N 9.344391 12.670945 13.203860 9.034378 10.131994 10 C 7.221325 5.873657 6.212388 4.052922 2.082753 11 C 6.630983 4.062606 5.230080 3.784468 1.345253 12 C 4.112783 3.000593 5.820745 2.422004 1.446810 13 C 4.043154 2.871818 4.880455 1.404792 2.497624 14 C 2.845478 2.993372 5.875560 2.437175 3.847283 15 C 3.701158 3.808728 5.598835 2.951136 5.053195 16 C 1.736481 4.212326 7.169134 2.944771 4.265458 17 C 1.719293 6.319343 9.539099 5.000850 5.934707 18 C 2.540948 6.332381 8.803696 4.101888 5.336246 19 C 8.190420 11.559200 12.303967 8.004861 9.138106 20 C 3.986013 7.618058 9.511215 4.779010 6.034980 21 C 4.702220 8.696659 10.859611 6.095005 7.019378 22 C 6.074580 9.922121 11.662229 6.981081 7.923127 23 C 6.760692 10.195610 11.255397 6.787116 7.968856 24 C 6.291609 9.297307 9.960356 5.634810 7.114975 25 C 4.977278 7.980008 9.017004 4.499781 6.098978 26 C 5.267785 2.371651 3.619395 2.356385 3.024322 27 C 6.426008 3.620209 2.345494 2.648571 3.661861 28 C 7.587521 4.072764 1.343772 4.031680 4.679141 29 C 7.827376 3.614604 2.347897 4.942246 5.156266 30 C 6.911656 2.344343 3.604157 4.792339 4.722851 31 C 5.598174 1.358265 4.058460 3.679462 3.693638 32 H 7.999966 6.947778 6.874868 4.781468 3.124604 33 H 6.828960 3.470904 4.994445 4.266541 2.134850 34 H 4.147485 4.777408 5.742319 0.975443 3.190578 35 H 2.841477 2.273226 6.216145 3.353443 4.124633 36 H 2.455448 7.230868 10.617405 6.063931 6.862387 37 H 4.426257 8.698373 11.378477 6.592635 7.268568 38 H 6.772888 10.779854 12.707277 8.000706 8.768712 39 H 7.115424 9.743022 9.808302 5.821779 7.442384 40 H 4.917058 7.367696 8.012993 3.652499 5.605968 41 H 6.571879 4.508087 2.586707 2.253558 3.769451 42 H 8.859237 4.504276 2.586739 5.984660 6.123954 43 H 7.343942 2.553641 4.504882 5.758809 5.451825 44 H 4.190575 2.293787 6.123841 3.357491 2.075346 45 H 3.522647 3.816717 6.768178 2.733670 2.039458 46 H 4.200965 4.644601 5.473571 2.608434 5.165195 47 H 3.440649 4.394337 6.573723 3.932244 5.958817 48 H 4.593689 3.480162 4.883788 3.354587 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412224 6.403458 0.000000 9 N 9.125940 11.192612 7.630127 0.000000 10 C 1.317273 1.358438 5.700394 9.874345 0.000000 11 C 2.201627 1.317294 5.650761 11.289819 2.085760 12 C 2.433803 3.601490 3.366862 10.030822 3.471660 13 C 3.305603 4.410690 2.974053 10.015576 4.294547 14 C 4.606054 5.896699 2.478268 10.049569 5.724229 15 C 5.736124 6.928344 3.180173 10.371243 6.777469 16 C 4.699838 6.424950 1.299644 8.886713 5.969707 17 C 6.021840 8.041758 2.302619 7.750647 7.334626 18 C 5.220186 7.349217 1.381459 6.858762 6.519097 19 C 8.196896 10.324527 6.490040 1.156965 9.031681 20 C 5.593618 7.829703 2.467054 5.385128 6.804475 21 C 6.492884 8.744560 3.729579 4.826003 7.658767 22 C 7.211354 9.455587 4.874438 3.504826 8.265019 23 C 7.140063 9.337734 5.087540 2.591576 8.097616 24 C 6.328284 8.482257 4.253385 3.507619 7.288402 25 C 5.503077 7.689264 2.874841 4.829183 6.600958 26 C 4.050970 4.386448 4.434764 11.359008 4.682217 27 C 4.430555 4.484114 5.200328 11.544798 4.808439 28 C 5.519403 5.071428 6.546347 12.862754 5.666759 29 C 6.209862 5.545603 7.213219 13.940826 6.346521 30 C 5.946047 5.462921 6.687080 13.797183 6.251125 31 C 4.933695 4.903686 5.360347 12.570260 5.468144 32 H 2.097515 2.150112 6.314951 9.560353 1.080776 33 H 3.230456 2.143937 6.154052 12.242181 3.145044 34 H 3.194333 4.962533 1.954990 8.166159 4.319722 35 H 5.088845 6.145452 3.317593 10.940942 6.150015 36 H 6.893215 8.935804 3.344482 7.700198 8.190623 37 H 6.857835 9.067990 4.065324 5.629714 8.050637 38 H 8.037320 10.262353 5.831535 3.484041 9.058579 39 H 6.591773 8.627160 4.893823 3.489340 7.429064 40 H 5.102034 7.179621 2.528538 5.643155 6.177283 41 H 4.216908 4.530013 4.953489 10.749813 4.598688 42 H 7.157535 6.272647 8.286136 14.944506 7.173700 43 H 6.738438 6.140259 7.440219 14.700172 7.020549 44 H 3.260407 3.963813 4.084839 10.963387 4.120343 45 H 2.509940 4.179082 2.754958 9.207390 3.738191 46 H 5.625048 6.938733 3.005961 9.654521 6.645527 47 H 6.629961 7.919556 3.470384 10.540796 7.734827 48 H 6.094985 6.952542 4.187822 11.337963 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381713 1.552041 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892443 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975884 2.527190 1.506704 2.481803 17 C 7.230712 4.806049 4.827246 3.916559 4.667297 18 C 6.670949 4.391146 4.280520 3.673820 4.351488 19 C 10.335265 8.959376 8.936845 8.923737 9.274914 20 C 7.370359 5.364960 5.292837 4.938519 5.488163 21 C 8.349532 6.398533 6.529767 6.144864 6.774805 22 C 9.219697 7.474808 7.595529 7.342150 7.890774 23 C 9.218172 7.666756 7.632413 7.541543 7.940014 24 C 8.339189 6.828839 6.607380 6.601068 6.881278 25 C 7.372481 5.635382 5.354626 5.241004 5.571275 26 C 3.312727 2.514788 1.525449 2.537096 3.000088 27 C 3.714709 3.580272 2.535294 3.621695 3.665538 28 C 4.381181 4.715811 3.805695 4.765106 4.657531 29 C 4.703039 5.072917 4.347159 5.118545 5.098343 30 C 4.386501 4.384752 3.844005 4.416998 4.641235 31 C 3.696664 3.103810 2.557417 3.121889 3.619728 32 H 3.128812 4.457660 5.221272 6.625643 7.626157 33 H 1.080463 2.866004 3.582452 4.881407 5.917482 34 H 4.338304 2.647758 1.931231 2.503919 3.102253 35 H 4.929657 2.743642 2.164488 1.092105 2.154425 36 H 8.154779 5.767025 5.886586 4.952447 5.664160 37 H 8.592930 6.547779 6.816095 6.306857 7.048663 38 H 10.053777 8.333385 8.555017 8.272101 8.869222 39 H 8.586166 7.286603 6.950371 7.077775 7.223770 40 H 6.827478 5.151465 4.641225 4.617602 4.798699 41 H 3.987613 3.823206 2.730369 3.865650 3.818620 42 H 5.533654 6.119653 5.429922 6.168926 6.062156 43 H 5.039594 5.061266 4.689256 5.087833 5.352300 44 H 2.734943 1.090096 2.183881 2.822818 4.233003 45 H 3.301407 1.089498 2.177312 2.731740 4.177411 46 H 6.054623 4.216482 2.778102 2.167473 1.091062 47 H 6.849322 4.714011 3.512352 2.172934 1.092074 48 H 5.884421 4.246132 2.832749 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718316 3.028606 2.501398 3.717469 1.398620 22 C 5.973415 4.403438 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869809 6.254701 5.767874 10.308119 6.777405 27 C 4.880025 7.248863 6.573116 10.557979 7.394232 28 C 6.129723 8.535389 7.921591 11.895688 8.771845 29 C 6.575768 8.987863 8.559759 12.934495 9.560386 30 C 5.868092 8.212988 7.964359 12.740856 9.099205 31 C 4.528529 6.855010 6.612111 11.494049 7.768914 32 H 6.749518 7.925233 7.022295 8.811503 7.094364 33 H 5.745185 7.656601 7.228630 11.258597 8.076305 34 H 2.469004 4.220079 3.205837 7.110665 3.805747 35 H 2.119847 4.263611 4.330989 9.801672 5.703154 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821473 2.743578 2.723888 4.582664 2.157449 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779345 4.020166 2.684688 4.592766 2.146740 41 H 4.903651 7.155053 6.305171 9.805939 6.940197 42 H 7.639349 10.053370 9.635627 13.953588 10.630644 43 H 6.506941 8.764971 8.657320 13.625811 9.867030 44 H 3.398087 5.168852 5.020405 9.876389 6.134012 45 H 2.560505 3.945808 3.543696 8.122126 4.482041 46 H 2.769921 4.798386 4.201931 8.595238 5.103494 47 H 2.685971 4.466541 4.389351 9.435912 5.581503 48 H 3.436685 5.699898 5.408055 10.257138 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040917 9.082727 9.042474 7.942111 6.732799 27 C 8.717598 9.627883 9.390096 8.176934 7.091255 28 C 10.097771 11.009903 10.750460 9.516758 8.453448 29 C 10.848431 11.859598 11.726851 10.548760 9.404944 30 C 10.320829 11.430478 11.459381 10.376033 9.145158 31 C 8.966039 10.097984 10.185421 9.152691 7.891688 32 H 7.855088 8.291982 8.021272 7.269162 6.775007 33 H 9.084504 10.038629 10.091953 9.193952 8.147622 34 H 5.126727 6.014292 5.856821 4.743227 3.560494 35 H 6.797678 8.066558 8.396302 7.543766 6.170800 36 H 2.929190 4.245966 5.260075 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078480 8.709036 7.443237 6.458456 42 H 11.925486 12.926094 12.765300 11.566960 10.444325 43 H 11.040959 12.202751 12.315637 11.279280 10.015945 44 H 7.088964 8.242592 8.555226 7.784559 6.554342 45 H 5.413282 6.510769 6.810488 6.097341 4.912093 46 H 6.457269 7.444859 7.323658 6.168281 4.937967 47 H 6.777358 7.933165 8.086336 7.122094 5.809984 48 H 7.837648 8.941650 8.944162 7.835800 6.553218 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656184 5.649926 6.484520 7.252571 7.258391 33 H 3.142375 3.628037 4.034456 4.052547 3.612985 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759146 4.034351 4.986162 5.041302 4.089315 36 H 7.308611 8.324103 9.605189 10.027081 9.208007 37 H 8.336853 9.153571 10.518955 11.155266 10.503651 38 H 10.057948 10.648556 12.032158 12.851693 12.376175 39 H 8.168838 8.220409 9.508623 10.633623 10.601867 40 H 5.918524 6.160964 7.501499 8.502973 8.335531 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728188 3.972034 4.902313 4.955977 4.024006 45 H 3.460243 4.489884 5.708544 6.125552 5.417823 46 H 3.319320 3.650744 4.733155 5.439823 5.223292 47 H 4.010571 4.727221 5.639671 5.964323 5.413308 48 H 2.673693 3.195869 3.932196 4.244257 3.860168 31 32 33 34 35 31 C 0.000000 32 H 6.509127 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949091 4.921843 0.000000 35 H 2.822895 7.125379 4.809213 3.502664 0.000000 36 H 7.853038 8.730468 8.587362 5.259500 5.208009 37 H 9.127640 8.313504 9.264194 5.654055 6.806376 38 H 11.028597 9.041761 10.877307 7.036108 8.933872 39 H 9.453469 7.321615 9.463959 5.025907 8.083236 40 H 7.140011 6.421374 7.561650 2.777077 5.630792 41 H 3.363077 5.298624 4.172426 3.177011 4.518754 42 H 3.383904 8.037511 4.816921 6.932152 6.048102 43 H 2.131886 8.047926 4.133119 6.555889 4.557097 44 H 2.787639 5.156051 2.701691 3.637424 2.575948 45 H 4.093562 4.586321 3.795200 2.552132 3.022826 46 H 4.244900 7.387748 6.231172 2.675539 3.059591 47 H 4.434736 8.578284 6.847053 3.910623 2.518633 48 H 3.076726 7.890735 5.746352 3.774075 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317724 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280606 4.949822 4.294459 0.000000 40 H 4.741486 4.290159 4.949890 2.472453 0.000000 41 H 8.230987 8.829820 10.121379 7.384017 5.482492 42 H 11.088503 12.237657 13.923280 11.611176 9.522248 43 H 9.710579 11.139574 13.116397 11.558319 9.249055 44 H 6.064640 7.097592 9.047576 8.299443 6.114789 45 H 4.854310 5.511638 7.327040 6.669245 4.602859 46 H 5.806690 6.889503 8.470160 6.394131 4.056578 47 H 5.354165 6.961431 8.863256 7.540328 5.150480 48 H 6.693265 8.112036 9.929982 8.103341 5.716687 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461772 5.954629 4.498814 0.000000 45 H 4.572749 7.183108 6.061503 1.771511 0.000000 46 H 3.491721 6.394750 6.057119 4.763920 4.402885 47 H 4.895603 6.878805 5.992304 4.923317 4.823432 48 H 3.557419 5.140394 4.555950 4.423717 4.740251 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307468 0.0724191 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4994561706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000048 -0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000062 -0.000000376 -0.000000449 2 9 0.000000049 0.000000043 -0.000000112 3 9 0.000000621 0.000000863 0.000000373 4 8 0.000000134 0.000000351 0.000000035 5 7 -0.000000247 0.000000217 0.000000379 6 7 -0.000000224 -0.000000028 0.000000521 7 7 -0.000000575 0.000000502 0.000000782 8 7 -0.000000042 -0.000000334 -0.000000303 9 7 -0.000000471 -0.000000421 -0.000000037 10 6 -0.000000424 0.000000196 0.000000707 11 6 -0.000000117 0.000000255 0.000000531 12 6 -0.000000165 0.000000041 0.000000164 13 6 0.000000185 0.000000021 0.000000121 14 6 0.000000202 -0.000000107 -0.000000210 15 6 0.000000393 0.000000035 -0.000000399 16 6 -0.000000137 -0.000000256 -0.000000307 17 6 -0.000000208 -0.000000522 -0.000000498 18 6 -0.000000112 -0.000000402 -0.000000326 19 6 -0.000000266 -0.000000289 -0.000000088 20 6 -0.000000216 -0.000000346 -0.000000241 21 6 -0.000000375 -0.000000565 -0.000000295 22 6 -0.000000516 -0.000000553 -0.000000265 23 6 -0.000000274 -0.000000450 -0.000000073 24 6 -0.000000146 -0.000000175 -0.000000146 25 6 -0.000000000 -0.000000216 -0.000000213 26 6 0.000000294 0.000000279 0.000000081 27 6 0.000000417 0.000000467 0.000000168 28 6 0.000000541 0.000000639 0.000000263 29 6 0.000000467 0.000000619 0.000000215 30 6 0.000000366 0.000000406 0.000000127 31 6 0.000000236 0.000000303 -0.000000017 32 1 -0.000000433 0.000000315 0.000000852 33 1 -0.000000159 0.000000278 0.000000605 34 1 0.000000050 0.000000046 -0.000000009 35 1 0.000000119 -0.000000146 -0.000000273 36 1 -0.000000298 -0.000000704 -0.000000583 37 1 -0.000000479 -0.000000751 -0.000000369 38 1 -0.000000585 -0.000000731 -0.000000257 39 1 -0.000000004 -0.000000047 -0.000000033 40 1 0.000000075 -0.000000042 -0.000000109 41 1 0.000000390 0.000000527 0.000000263 42 1 0.000000608 0.000000737 0.000000286 43 1 0.000000342 0.000000358 0.000000091 44 1 -0.000000202 -0.000000124 0.000000206 45 1 -0.000000249 -0.000000093 0.000000127 46 1 0.000000478 0.000000122 -0.000000334 47 1 0.000000482 -0.000000078 -0.000000585 48 1 0.000000532 0.000000135 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000059 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= 6.09D-11 DEPred=-2.00D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.66474979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40318 0.59682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.597717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973655 7.928257 6.666308 2 9 0 -2.012122 10.806882 2.820635 3 9 0 2.347911 9.408335 -0.072985 4 8 0 1.087449 8.426219 4.446916 5 7 0 1.127620 11.186064 5.097259 6 7 0 2.117639 10.906739 5.974759 7 7 0 2.737475 12.579328 4.591100 8 7 0 -0.487017 7.382626 6.488846 9 7 0 3.761088 4.252822 12.000358 10 6 0 3.055629 11.765400 5.631125 11 6 0 1.519845 12.182334 4.282819 12 6 0 -0.105031 10.428600 5.106128 13 6 0 -0.056477 9.192656 4.168623 14 6 0 -1.346588 8.331823 4.367060 15 6 0 -1.353553 7.107242 3.441430 16 6 0 -1.470729 7.876733 5.798017 17 6 0 -2.190367 7.235985 8.031294 18 6 0 -0.870750 7.018992 7.765149 19 6 0 2.981819 4.724042 11.286733 20 6 0 0.123779 6.437854 8.684452 21 6 0 -0.112269 6.381097 10.061840 22 6 0 0.818489 5.818540 10.917102 23 6 0 2.013418 5.306793 10.403153 24 6 0 2.264254 5.366886 9.030217 25 6 0 1.324753 5.928621 8.182377 26 6 0 0.058012 9.654070 2.719146 27 6 0 1.168240 9.311364 1.951939 28 6 0 1.265846 9.754691 0.644578 29 6 0 0.293955 10.539144 0.050132 30 6 0 -0.818776 10.888944 0.804417 31 6 0 -0.913281 10.444070 2.109440 32 1 0 4.001406 11.812024 6.152094 33 1 0 0.892653 12.581537 3.498813 34 1 0 0.947403 8.008159 5.317032 35 1 0 -2.208160 8.960425 4.132017 36 1 0 -2.740291 7.011939 8.932389 37 1 0 -1.024545 6.795699 10.475510 38 1 0 0.629814 5.780365 11.983596 39 1 0 3.192096 4.971446 8.633560 40 1 0 1.514476 5.970980 7.117135 41 1 0 1.950677 8.702569 2.383669 42 1 0 0.410657 10.865263 -0.976105 43 1 0 -1.614030 11.500589 0.395481 44 1 0 -0.926972 11.085927 4.822151 45 1 0 -0.255372 10.105000 6.135538 46 1 0 -0.463364 6.500805 3.615243 47 1 0 -2.237240 6.493070 3.627215 48 1 0 -1.365174 7.414062 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899002 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467694 3.896765 5.601863 2.835720 0.000000 6 N 5.938928 5.197441 6.234857 3.090077 1.352097 7 N 7.652186 5.369803 5.653375 4.471207 2.188382 8 N 2.551974 5.244735 7.429531 2.781637 4.360013 9 N 9.344393 12.670950 13.203863 9.034383 10.132017 10 C 7.221325 5.873645 6.212366 4.052926 2.082753 11 C 6.630967 4.062591 5.230086 3.784481 1.345253 12 C 4.112770 3.000595 5.820745 2.422003 1.446810 13 C 4.043150 2.871819 4.880455 1.404792 2.497624 14 C 2.845479 2.993373 5.875560 2.437175 3.847283 15 C 3.701166 3.808731 5.598837 2.951135 5.053195 16 C 1.736481 4.212325 7.169134 2.944773 4.265461 17 C 1.719293 6.319339 9.539099 5.000850 5.934705 18 C 2.540949 6.332381 8.803697 4.101890 5.336254 19 C 8.190421 11.559205 12.303969 8.004864 9.138128 20 C 3.986013 7.618060 9.511216 4.779013 6.034994 21 C 4.702219 8.696670 10.859620 6.095016 7.019409 22 C 6.074579 9.922132 11.662237 6.981091 7.923159 23 C 6.760694 10.195614 11.255399 6.787120 7.968876 24 C 6.291611 9.297303 9.960351 5.634805 7.114979 25 C 4.977280 7.980003 9.016999 4.499775 6.098977 26 C 5.267781 2.371651 3.619395 2.356385 3.024317 27 C 6.426006 3.620209 2.345494 2.648570 3.661857 28 C 7.587520 4.072764 1.343772 4.031679 4.679135 29 C 7.827374 3.614604 2.347897 4.942246 5.156258 30 C 6.911652 2.344343 3.604156 4.792339 4.722842 31 C 5.598169 1.358265 4.058460 3.679462 3.693630 32 H 7.999971 6.947766 6.874837 4.781470 3.124604 33 H 6.828937 3.470885 4.994470 4.266558 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190589 35 H 2.841476 2.273226 6.216144 3.353443 4.124632 36 H 2.455448 7.230862 10.617405 6.063931 6.862382 37 H 4.426255 8.698391 11.378492 6.592652 7.268611 38 H 6.772886 10.779869 12.707289 8.000720 8.768754 39 H 7.115427 9.743013 9.808291 5.821768 7.442377 40 H 4.917062 7.367683 8.012980 3.652481 5.605949 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859235 4.504276 2.586739 5.984659 6.123945 43 H 7.343937 2.553640 4.504882 5.758808 5.451815 44 H 4.190550 2.293793 6.123850 3.357491 2.075345 45 H 3.522639 3.816725 6.768175 2.733665 2.039458 46 H 4.200973 4.644605 5.473575 2.608432 5.165197 47 H 3.440662 4.394340 6.573725 3.932243 5.958818 48 H 4.593696 3.480168 4.883789 3.354585 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412243 6.403476 0.000000 9 N 9.125973 11.192658 7.630127 0.000000 10 C 1.317273 1.358438 5.700415 9.874393 0.000000 11 C 2.201627 1.317294 5.650774 11.289851 2.085760 12 C 2.433803 3.601489 3.366865 10.030829 3.471660 13 C 3.305599 4.410692 2.974056 10.015580 4.294546 14 C 4.606056 5.896700 2.478267 10.049569 5.724231 15 C 5.736123 6.928346 3.180167 10.371235 6.777469 16 C 4.699847 6.424954 1.299644 8.886713 5.969716 17 C 6.021851 8.041759 2.302618 7.750648 7.334636 18 C 5.220205 7.349232 1.381460 6.858762 6.519118 19 C 8.196928 10.324570 6.490040 1.156965 9.031726 20 C 5.593643 7.829728 2.467054 5.385129 6.804506 21 C 6.492931 8.744605 3.729583 4.826003 7.658821 22 C 7.211402 9.455637 4.874440 3.504826 8.265077 23 C 7.140094 9.337773 5.087540 2.591576 8.097658 24 C 6.328293 8.482277 4.253383 3.507619 7.288421 25 C 5.503081 7.689276 2.874838 4.829183 6.600970 26 C 4.050957 4.386441 4.434766 11.359012 4.682205 27 C 4.430537 4.484111 5.200330 11.544801 4.808424 28 C 5.519383 5.071419 6.546349 12.862757 5.666738 29 C 6.209843 5.545586 7.213220 13.940830 6.346497 30 C 5.946031 5.462901 6.687081 13.797187 6.251104 31 C 4.933683 4.903671 5.360348 12.570264 5.468128 32 H 2.097515 2.150112 6.314975 9.560412 1.080776 33 H 3.230456 2.143937 6.154061 12.242209 3.145044 34 H 3.194342 4.962552 1.954993 8.166163 4.319737 35 H 5.088848 6.145448 3.317593 10.940943 6.150015 36 H 6.893223 8.935801 3.344482 7.700201 8.190631 37 H 6.857895 9.068045 4.065330 5.629713 8.050703 38 H 8.037379 10.262414 5.831538 3.484041 9.058649 39 H 6.591767 8.627169 4.893819 3.489340 7.429068 40 H 5.102014 7.179613 2.528531 5.643155 6.177271 41 H 4.216890 4.530018 4.953491 10.749816 4.598676 42 H 7.157514 6.272628 8.286137 14.944509 7.173675 43 H 6.738424 6.140235 7.440220 14.700177 7.020527 44 H 3.260409 3.963811 4.084834 10.963389 4.120343 45 H 2.509943 4.179082 2.754961 9.207391 3.738193 46 H 5.625046 6.938740 3.005954 9.654510 6.645528 47 H 6.629962 7.919558 3.470377 10.540786 7.734829 48 H 6.094980 6.952541 4.187818 11.337955 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381716 1.552041 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892446 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975882 2.527190 1.506704 2.481804 17 C 7.230706 4.806040 4.827243 3.916559 4.667300 18 C 6.670957 4.391144 4.280520 3.673820 4.351486 19 C 10.335294 8.959382 8.936848 8.923736 9.274906 20 C 7.370375 5.364962 5.292839 4.938519 5.488158 21 C 8.349565 6.398548 6.529777 6.144867 6.774799 22 C 9.219733 7.474822 7.595538 7.342152 7.890767 23 C 9.218198 7.666761 7.632416 7.541543 7.940007 24 C 8.339200 6.828831 6.607375 6.601065 6.881272 25 C 7.372485 5.635371 5.354619 5.241000 5.571270 26 C 3.312726 2.514789 1.525449 2.537097 3.000090 27 C 3.714714 3.580272 2.535294 3.621695 3.665540 28 C 4.381183 4.715812 3.805695 4.765106 4.657534 29 C 4.703033 5.072918 4.347160 5.118546 5.098346 30 C 4.386490 4.384754 3.844005 4.416999 4.641238 31 C 3.696654 3.103812 2.557418 3.121889 3.619731 32 H 3.128812 4.457660 5.221270 6.625646 7.626156 33 H 1.080463 2.866003 3.582458 4.881406 5.917486 34 H 4.338320 2.647760 1.931231 2.503917 3.102247 35 H 4.929651 2.743644 2.164488 1.092105 2.154425 36 H 8.154769 5.767014 5.886583 4.952447 5.664164 37 H 8.592972 6.547804 6.816112 6.306865 7.048658 38 H 10.053822 8.333407 8.555030 8.272105 8.869214 39 H 8.586168 7.286588 6.950361 7.077769 7.223765 40 H 6.827466 5.151440 4.641209 4.617594 4.798697 41 H 3.987625 3.823205 2.730369 3.865650 3.818620 42 H 5.533648 6.119654 5.429922 6.168926 6.062160 43 H 5.039578 5.061268 4.689257 5.087834 5.352304 44 H 2.734940 1.090096 2.183881 2.822814 4.233001 45 H 3.301406 1.089498 2.177312 2.731744 4.177413 46 H 6.054630 4.216481 2.778102 2.167473 1.091062 47 H 6.849324 4.714011 3.512352 2.172934 1.092074 48 H 5.884422 4.246134 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254699 5.767874 10.308122 6.777407 27 C 4.880025 7.248862 6.573117 10.557982 7.394234 28 C 6.129723 8.535389 7.921592 11.895691 8.771847 29 C 6.575768 8.987862 8.559760 12.934498 9.560388 30 C 5.868092 8.212985 7.964359 12.740860 9.099207 31 C 4.528529 6.855007 6.612111 11.494053 7.768916 32 H 6.749530 7.925249 7.022322 8.811559 7.094401 33 H 5.745181 7.656587 7.228632 11.258622 8.076315 34 H 2.469005 4.220079 3.205839 7.110668 3.805750 35 H 2.119847 4.263611 4.330990 9.801673 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821478 2.743571 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670835 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903651 7.155053 6.305173 9.805941 6.940199 42 H 7.639350 10.053369 9.635628 13.953590 10.630645 43 H 6.506940 8.764968 8.657320 13.625814 9.867032 44 H 3.398076 5.168832 5.020394 9.876389 6.134006 45 H 2.560506 3.945801 3.543694 8.122126 4.482040 46 H 2.769921 4.798389 4.201928 8.595227 5.103487 47 H 2.685971 4.466546 4.389349 9.435902 5.581497 48 H 3.436685 5.699900 5.408053 10.257131 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082736 9.042477 7.942107 6.732792 27 C 8.717607 9.627892 9.390098 8.176929 7.091249 28 C 10.097780 11.009912 10.750463 9.516753 8.453443 29 C 10.848441 11.859606 11.726853 10.548755 9.404938 30 C 10.320839 11.430487 11.459384 10.376029 9.145153 31 C 8.966049 10.097994 10.185424 9.152687 7.891682 32 H 7.855152 8.292051 8.021324 7.269188 6.775024 33 H 9.084528 10.038658 10.091974 9.193961 8.147624 34 H 5.126737 6.014302 5.856825 4.743222 3.560487 35 H 6.797683 8.066562 8.396303 7.543763 6.170796 36 H 2.929184 4.245963 5.260078 5.268893 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078488 8.709039 7.443232 6.458450 42 H 11.925495 12.926102 12.765303 11.566955 10.444319 43 H 11.040969 12.202760 12.315641 11.279276 10.015939 44 H 7.088971 8.242599 8.555225 7.784547 6.554326 45 H 5.413297 6.510781 6.810488 6.097328 4.912076 46 H 6.457260 7.444849 7.323649 6.168274 4.937962 47 H 6.777347 7.933153 8.086327 7.122089 5.809982 48 H 7.837643 8.941644 8.944156 7.835794 6.553213 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656170 5.649906 6.484492 7.252541 7.258366 33 H 3.142383 3.628057 4.034475 4.052556 3.612981 34 H 3.201414 3.615379 4.998361 5.879891 5.637553 35 H 2.759145 4.034350 4.986161 5.041301 4.089315 36 H 7.308608 8.324101 9.605188 10.027079 9.208003 37 H 8.336869 9.153586 10.518970 11.155282 10.503668 38 H 10.057961 10.648569 12.032171 12.851706 12.376189 39 H 8.168828 8.220399 9.508612 10.633613 10.601857 40 H 5.918509 6.160950 7.501485 8.502960 8.335517 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728193 3.972041 4.902321 4.955986 4.024015 45 H 3.460243 4.489882 5.708543 6.125554 5.417827 46 H 3.319323 3.650747 4.733159 5.439828 5.223297 47 H 4.010572 4.727222 5.639673 5.964326 5.413311 48 H 2.673695 3.195870 3.932198 4.244261 3.860173 31 32 33 34 35 31 C 0.000000 32 H 6.509109 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949106 4.921860 0.000000 35 H 2.822894 7.125380 4.809204 3.502663 0.000000 36 H 7.853033 8.730483 8.587343 5.259501 5.208007 37 H 9.127657 8.313581 9.264226 5.654072 6.806386 38 H 11.028611 9.041845 10.877343 7.036121 8.933878 39 H 9.453459 7.321623 9.463961 5.025896 8.083231 40 H 7.139997 6.421364 7.561639 2.777056 5.630784 41 H 3.363077 5.298606 4.172452 3.177009 4.518753 42 H 3.383904 8.037478 4.816929 6.932151 6.048101 43 H 2.131886 8.047901 4.133107 6.555889 4.557096 44 H 2.787646 5.156052 2.701686 3.637423 2.575945 45 H 4.093566 4.586324 3.795197 2.552129 3.022835 46 H 4.244904 7.387748 6.231183 2.675531 3.059591 47 H 4.434739 8.578286 6.847054 3.910617 2.518633 48 H 3.076731 7.890729 5.746358 3.774068 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317707 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290160 4.949889 2.472453 0.000000 41 H 8.230987 8.829835 10.121391 7.384006 5.482476 42 H 11.088501 12.237673 13.923293 11.611165 9.522235 43 H 9.710574 11.139590 13.116411 11.558310 9.249042 44 H 6.064616 7.097608 9.047590 8.299425 6.114761 45 H 4.854300 5.511665 7.327060 6.669223 4.602827 46 H 5.806694 6.889495 8.470148 6.394125 4.056576 47 H 5.354172 6.961419 8.863242 7.540326 5.150485 48 H 6.693269 8.112033 9.929976 8.103334 5.716683 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954638 4.498822 0.000000 45 H 4.572744 7.183110 6.061508 1.771511 0.000000 46 H 3.491723 6.394755 6.057124 4.763917 4.402882 47 H 4.895604 6.878808 5.992308 4.923313 4.823435 48 H 3.557418 5.140398 4.555956 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4992714000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000029 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 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000087 -0.000000522 -0.000000524 2 9 0.000000109 0.000000037 -0.000000034 3 9 0.000000627 0.000000859 0.000000376 4 8 0.000000113 0.000000212 0.000000105 5 7 -0.000000213 -0.000000017 0.000000473 6 7 -0.000000437 0.000000245 0.000000441 7 7 -0.000000203 0.000000356 0.000000765 8 7 0.000000029 -0.000000196 -0.000000131 9 7 -0.000000459 -0.000000324 -0.000000078 10 6 -0.000000405 0.000000283 0.000000760 11 6 -0.000000261 0.000000255 0.000000625 12 6 -0.000000132 0.000000030 0.000000177 13 6 0.000000157 0.000000106 -0.000000009 14 6 0.000000162 -0.000000076 -0.000000258 15 6 0.000000454 0.000000047 -0.000000385 16 6 -0.000000023 -0.000000225 -0.000000329 17 6 -0.000000170 -0.000000620 -0.000000476 18 6 -0.000000130 -0.000000370 -0.000000374 19 6 -0.000000090 -0.000000539 0.000000157 20 6 -0.000000206 -0.000000395 -0.000000237 21 6 -0.000000385 -0.000000492 -0.000000401 22 6 -0.000000528 -0.000000463 -0.000000171 23 6 -0.000000397 -0.000000327 -0.000000204 24 6 -0.000000132 -0.000000229 -0.000000298 25 6 -0.000000178 -0.000000223 -0.000000169 26 6 0.000000223 0.000000284 0.000000086 27 6 0.000000364 0.000000502 0.000000193 28 6 0.000000535 0.000000631 0.000000256 29 6 0.000000498 0.000000620 0.000000231 30 6 0.000000358 0.000000411 0.000000096 31 6 0.000000235 0.000000220 0.000000085 32 1 -0.000000465 0.000000335 0.000000856 33 1 -0.000000210 0.000000287 0.000000481 34 1 0.000000068 0.000000077 0.000000032 35 1 0.000000128 -0.000000125 -0.000000302 36 1 -0.000000295 -0.000000747 -0.000000587 37 1 -0.000000448 -0.000000673 -0.000000376 38 1 -0.000000526 -0.000000668 -0.000000231 39 1 -0.000000026 -0.000000115 -0.000000020 40 1 0.000000034 -0.000000111 -0.000000131 41 1 0.000000388 0.000000526 0.000000229 42 1 0.000000603 0.000000745 0.000000270 43 1 0.000000348 0.000000368 0.000000075 44 1 -0.000000210 -0.000000061 0.000000120 45 1 -0.000000256 -0.000000140 0.000000091 46 1 0.000000457 0.000000123 -0.000000339 47 1 0.000000456 -0.000000075 -0.000000571 48 1 0.000000530 0.000000174 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000074 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= -4.23D-11 DEPred=-2.60D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.59077902D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30963 0.69037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D108 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 -0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000026 0.000004 NO Predicted change in Energy=-4.166537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928272 6.666312 2 9 0 -2.012124 10.806872 2.820635 3 9 0 2.347919 9.408349 -0.072982 4 8 0 1.087456 8.426222 4.446918 5 7 0 1.127611 11.186073 5.097255 6 7 0 2.117636 10.906754 5.974749 7 7 0 2.737447 12.579359 4.591098 8 7 0 -0.487013 7.382617 6.488843 9 7 0 3.761073 4.252792 12.000359 10 6 0 3.055615 11.765428 5.631117 11 6 0 1.519821 12.182353 4.282820 12 6 0 -0.105033 10.428598 5.106129 13 6 0 -0.056473 9.192655 4.168623 14 6 0 -1.346580 8.331815 4.367058 15 6 0 -1.353536 7.107233 3.441430 16 6 0 -1.470724 7.876729 5.798016 17 6 0 -2.190359 7.235999 8.031299 18 6 0 -0.870746 7.018994 7.765149 19 6 0 2.981808 4.724018 11.286734 20 6 0 0.123780 6.437851 8.684453 21 6 0 -0.112251 6.381132 10.061845 22 6 0 0.818504 5.818569 10.917107 23 6 0 2.013411 5.306776 10.403154 24 6 0 2.264230 5.366832 9.030212 25 6 0 1.324734 5.928573 8.182372 26 6 0 0.058016 9.654070 2.719147 27 6 0 1.168246 9.311370 1.951940 28 6 0 1.265852 9.754699 0.644580 29 6 0 0.293958 10.539148 0.050134 30 6 0 -0.818776 10.888942 0.804418 31 6 0 -0.913281 10.444066 2.109440 32 1 0 4.001393 11.812060 6.152082 33 1 0 0.892620 12.581552 3.498818 34 1 0 0.947408 8.008157 5.317032 35 1 0 -2.208155 8.960412 4.132009 36 1 0 -2.740282 7.011960 8.932397 37 1 0 -1.024509 6.795770 10.475517 38 1 0 0.629843 5.780423 11.983605 39 1 0 3.192056 4.971356 8.633552 40 1 0 1.514443 5.970904 7.117127 41 1 0 1.950685 8.702578 2.383671 42 1 0 0.410660 10.865269 -0.976103 43 1 0 -1.614032 11.500584 0.395481 44 1 0 -0.926981 11.085919 4.822156 45 1 0 -0.255367 10.104997 6.135540 46 1 0 -0.463346 6.500798 3.615250 47 1 0 -2.237222 6.493059 3.627211 48 1 0 -1.365151 7.414052 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898989 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467678 3.896759 5.601858 2.835723 0.000000 6 N 5.938919 5.197435 6.234846 3.090077 1.352096 7 N 7.652169 5.369793 5.653378 4.471220 2.188382 8 N 2.551974 5.244735 7.429535 2.781640 4.360023 9 N 9.344391 12.670955 13.203875 9.034390 10.132045 10 C 7.221313 5.873637 6.212359 4.052934 2.082753 11 C 6.630947 4.062581 5.230092 3.784492 1.345254 12 C 4.112752 3.000595 5.820745 2.422003 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497624 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701178 3.808734 5.598839 2.951132 5.053195 16 C 1.736481 4.212321 7.169136 2.944773 4.265462 17 C 1.719293 6.319329 9.539101 5.000849 5.934696 18 C 2.540948 6.332377 8.803700 4.101890 5.336257 19 C 8.190419 11.559208 12.303980 8.004871 9.138153 20 C 3.986012 7.618058 9.511221 4.779016 6.035004 21 C 4.702219 8.696656 10.859613 6.095006 7.019392 22 C 6.074579 9.922121 11.662234 6.981084 7.923151 23 C 6.760692 10.195616 11.255408 6.787126 7.968897 24 C 6.291609 9.297317 9.960372 5.634825 7.115028 25 C 4.977278 7.980016 9.017019 4.499797 6.099025 26 C 5.267775 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648571 3.661853 28 C 7.587517 4.072764 1.343772 4.031681 4.679130 29 C 7.827369 3.614604 2.347897 4.942247 5.156251 30 C 6.911644 2.344343 3.604156 4.792339 4.722834 31 C 5.598160 1.358265 4.058460 3.679462 3.693623 32 H 7.999962 6.947757 6.874826 4.781476 3.124603 33 H 6.828911 3.470873 4.994484 4.266570 2.134850 34 H 4.147480 4.777409 5.742318 0.975443 3.190599 35 H 2.841474 2.273224 6.216141 3.353442 4.124633 36 H 2.455449 7.230851 10.617406 6.063929 6.862370 37 H 4.426255 8.698364 11.378474 6.592630 7.268567 38 H 6.772886 10.779852 12.707279 8.000707 8.768731 39 H 7.115424 9.743036 9.808324 5.821799 7.442448 40 H 4.917058 7.367707 8.013013 3.652523 5.606024 41 H 6.571879 4.508087 2.586707 2.253559 3.769448 42 H 8.859231 4.504276 2.586739 5.984660 6.123938 43 H 7.343928 2.553641 4.504882 5.758809 5.451807 44 H 4.190522 2.293794 6.123854 3.357491 2.075345 45 H 3.522624 3.816729 6.768173 2.733661 2.039458 46 H 4.200983 4.644610 5.473584 2.608432 5.165199 47 H 3.440682 4.394340 6.573725 3.932242 5.958818 48 H 4.593707 3.480173 4.883786 3.354578 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412259 6.403492 0.000000 9 N 9.126010 11.192706 7.630127 0.000000 10 C 1.317273 1.358438 5.700433 9.874443 0.000000 11 C 2.201627 1.317294 5.650786 11.289887 2.085760 12 C 2.433803 3.601489 3.366869 10.030841 3.471660 13 C 3.305598 4.410696 2.974058 10.015587 4.294547 14 C 4.606059 5.896703 2.478267 10.049569 5.724235 15 C 5.736123 6.928351 3.180161 10.371225 6.777472 16 C 4.699852 6.424958 1.299645 8.886713 5.969721 17 C 6.021849 8.041751 2.302619 7.750645 7.334633 18 C 5.220214 7.349240 1.381459 6.858762 6.519129 19 C 8.196962 10.324613 6.490040 1.156965 9.031772 20 C 5.593662 7.829747 2.467054 5.385128 6.804528 21 C 6.492919 8.744591 3.729579 4.826003 7.658810 22 C 7.211399 9.455635 4.874438 3.504826 8.265077 23 C 7.140124 9.337809 5.087540 2.591577 8.097698 24 C 6.328355 8.482348 4.253385 3.507619 7.288496 25 C 5.503142 7.689341 2.874841 4.829183 6.601040 26 C 4.050951 4.386442 4.434768 11.359020 4.682200 27 C 4.430528 4.484116 5.200333 11.544812 4.808419 28 C 5.519372 5.071420 6.546352 12.862768 5.666729 29 C 6.209831 5.545580 7.213222 13.940840 6.346485 30 C 5.946021 5.462891 6.687083 13.797195 6.251092 31 C 4.933675 4.903664 5.360349 12.570271 5.468120 32 H 2.097515 2.150112 6.314996 9.560472 1.080776 33 H 3.230456 2.143937 6.154069 12.242240 3.145044 34 H 3.194353 4.962571 1.954995 8.166170 4.319753 35 H 5.088851 6.145447 3.317594 10.940945 6.150017 36 H 6.893219 8.935789 3.344482 7.700196 8.190624 37 H 6.857855 9.067999 4.065324 5.629714 8.050660 38 H 8.037360 10.262392 5.831535 3.484040 9.058630 39 H 6.591855 8.627272 4.893823 3.489341 7.429175 40 H 5.102106 7.179711 2.528537 5.643156 6.177374 41 H 4.216884 4.530029 4.953495 10.749827 4.598676 42 H 7.157502 6.272621 8.286139 14.944520 7.173661 43 H 6.738413 6.140222 7.440221 14.700184 7.020514 44 H 3.260409 3.963809 4.084833 10.963396 4.120342 45 H 2.509943 4.179080 2.754965 9.207398 3.738192 46 H 5.625047 6.938751 3.005945 9.654496 6.645535 47 H 6.629965 7.919563 3.470373 10.540775 7.734833 48 H 6.094974 6.952541 4.187812 11.337943 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892449 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481805 17 C 7.230694 4.806027 4.827239 3.916559 4.667306 18 C 6.670959 4.391140 4.280519 3.673819 4.351485 19 C 10.335326 8.959392 8.936854 8.923736 9.274897 20 C 7.370387 5.364963 5.292840 4.938518 5.488153 21 C 8.349548 6.398528 6.529765 6.144862 6.774799 22 C 9.219727 7.474809 7.595530 7.342148 7.890764 23 C 9.218224 7.666768 7.632420 7.541542 7.939998 24 C 8.339257 6.828859 6.607392 6.601067 6.881258 25 C 7.372538 5.635400 5.354637 5.241003 5.571257 26 C 3.312727 2.514789 1.525449 2.537097 3.000092 27 C 3.714720 3.580272 2.535294 3.621695 3.665541 28 C 4.381186 4.715812 3.805695 4.765107 4.657536 29 C 4.703030 5.072918 4.347159 5.118546 5.098349 30 C 4.386482 4.384753 3.844005 4.416999 4.641242 31 C 3.696648 3.103812 2.557418 3.121889 3.619734 32 H 3.128811 4.457659 5.221271 6.625650 7.626159 33 H 1.080463 2.866002 3.582463 4.881406 5.917489 34 H 4.338336 2.647763 1.931231 2.503914 3.102239 35 H 4.929650 2.743647 2.164489 1.092104 2.154425 36 H 8.154753 5.766999 5.886578 4.952448 5.664173 37 H 8.592926 6.547763 6.816088 6.306856 7.048662 38 H 10.053798 8.333382 8.555016 8.272100 8.869215 39 H 8.586251 7.286632 6.950388 7.077774 7.223746 40 H 6.827549 5.151490 4.641242 4.617600 4.798676 41 H 3.987637 3.823206 2.730369 3.865650 3.818620 42 H 5.533644 6.119654 5.429922 6.168926 6.062163 43 H 5.039568 5.061268 4.689257 5.087833 5.352308 44 H 2.734938 1.090096 2.183881 2.822811 4.233001 45 H 3.301404 1.089498 2.177312 2.731748 4.177414 46 H 6.054640 4.216482 2.778104 2.167474 1.091061 47 H 6.849326 4.714011 3.512352 2.172934 1.092074 48 H 5.884423 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718315 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308129 6.777409 27 C 4.880026 7.248862 6.573118 10.557991 7.394238 28 C 6.129724 8.535389 7.921593 11.895700 8.771851 29 C 6.575767 8.987859 8.559759 12.934506 9.560390 30 C 5.868090 8.212980 7.964357 12.740866 9.099208 31 C 4.528526 6.855001 6.612108 11.494058 7.768916 32 H 6.749538 7.925250 7.022337 8.811614 7.094428 33 H 5.745177 7.656571 7.228630 11.258649 8.076323 34 H 2.469004 4.220078 3.205840 7.110675 3.805752 35 H 2.119847 4.263611 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821472 2.743576 2.723887 4.582664 2.157448 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020166 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305176 9.805951 6.940204 42 H 7.639349 10.053367 9.635628 13.953599 10.630648 43 H 6.506938 8.764961 8.657317 13.625820 9.867032 44 H 3.398066 5.168811 5.020383 9.876395 6.134001 45 H 2.560506 3.945788 3.543689 8.122132 4.482039 46 H 2.769921 4.798394 4.201924 8.595213 5.103479 47 H 2.685974 4.466559 4.389351 9.435893 5.581494 48 H 3.436685 5.699907 5.408051 10.257120 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082729 9.042483 7.942124 6.732810 27 C 8.717599 9.627887 9.390105 8.176949 7.091268 28 C 10.097772 11.009907 10.750470 9.516772 8.453462 29 C 10.848431 11.859600 11.726860 10.548774 9.404956 30 C 10.320828 11.430479 11.459388 10.376045 9.145168 31 C 8.966037 10.097985 10.185428 9.152703 7.891697 32 H 7.855144 8.292056 8.021371 7.269274 6.775102 33 H 9.084508 10.038648 10.091996 9.194010 8.147670 34 H 5.126728 6.014296 5.856830 4.743240 3.560509 35 H 6.797680 8.066560 8.396304 7.543768 6.170801 36 H 2.929188 4.245965 5.260074 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282462 9.078484 8.709047 7.443253 6.458472 42 H 11.925486 12.926096 12.765309 11.566973 10.444336 43 H 11.040957 12.202752 12.315645 11.279291 10.015953 44 H 7.088945 8.242580 8.555228 7.784569 6.554348 45 H 5.413273 6.510764 6.810492 6.097352 4.912102 46 H 6.457258 7.444843 7.323636 6.168254 4.937942 47 H 6.777356 7.933157 8.086319 7.122070 5.809963 48 H 7.837641 8.941640 8.944146 7.835780 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656164 5.649900 6.484481 7.252527 7.258354 33 H 3.142388 3.628069 4.034485 4.052558 3.612976 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089311 36 H 7.308604 8.324101 9.605188 10.027076 9.207997 37 H 8.336847 9.153566 10.518951 11.155260 10.503644 38 H 10.057948 10.648557 12.032159 12.851693 12.376174 39 H 8.168856 8.220430 9.508644 10.633642 10.601884 40 H 5.918540 6.160984 7.501517 8.502989 8.335545 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902326 4.955990 4.024019 45 H 3.460244 4.489880 5.708542 6.125554 5.417828 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010572 4.727222 5.639673 5.964326 5.413311 48 H 2.673694 3.195866 3.932196 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509100 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436717 4.949123 4.921874 0.000000 35 H 2.822891 7.125383 4.809198 3.502662 0.000000 36 H 7.853026 8.730481 8.587322 5.259499 5.208008 37 H 9.127632 8.313540 9.264177 5.654052 6.806378 38 H 11.028596 9.041829 10.877317 7.036110 8.933875 39 H 9.453485 7.321745 9.464036 5.025924 8.083238 40 H 7.140024 6.421475 7.561712 2.777098 5.630792 41 H 3.363076 5.298605 4.172469 3.177010 4.518751 42 H 3.383904 8.037462 4.816931 6.932152 6.048097 43 H 2.131886 8.047886 4.133098 6.555889 4.557093 44 H 2.787650 5.156050 2.701683 3.637424 2.575944 45 H 4.093568 4.586322 3.795195 2.552128 3.022844 46 H 4.244911 7.387755 6.231193 2.675522 3.059591 47 H 4.434739 8.578291 6.847054 3.910612 2.518631 48 H 3.076734 7.890725 5.746359 3.774058 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317721 0.000000 38 H 4.710021 2.458077 0.000000 39 H 6.280606 4.949823 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829817 10.121381 7.384039 5.482514 42 H 11.088498 12.237652 13.923280 11.611195 9.522264 43 H 9.710567 11.139566 13.116396 11.558335 9.249067 44 H 6.064592 7.097561 9.047560 8.299463 6.114803 45 H 4.854285 5.511620 7.327032 6.669262 4.602875 46 H 5.806701 6.889497 8.470145 6.394100 4.056547 47 H 5.354188 6.961436 8.863252 7.540298 5.150451 48 H 6.693278 8.112034 9.929974 8.103316 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461781 5.954643 4.498826 0.000000 45 H 4.572742 7.183110 6.061511 1.771511 0.000000 46 H 3.491728 6.394765 6.057132 4.763918 4.402881 47 H 4.895604 6.878808 5.992308 4.923311 4.823439 48 H 3.557412 5.140400 4.555962 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989101221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000008 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 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 567. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000241 -0.000000549 -0.000000508 2 9 0.000000105 0.000000054 -0.000000077 3 9 0.000000730 0.000000812 0.000000301 4 8 0.000000361 0.000000079 0.000000100 5 7 -0.000000549 0.000000279 0.000000358 6 7 -0.000000074 0.000000119 0.000000509 7 7 -0.000000114 0.000000140 0.000000816 8 7 -0.000000171 -0.000000150 -0.000000424 9 7 -0.000000432 -0.000000300 -0.000000102 10 6 -0.000000258 0.000000514 0.000000803 11 6 -0.000000496 0.000000157 0.000000650 12 6 -0.000000089 -0.000000122 -0.000000027 13 6 -0.000000236 0.000000172 0.000000121 14 6 0.000000236 0.000000093 -0.000000248 15 6 0.000000245 0.000000043 -0.000000340 16 6 0.000000248 -0.000000307 -0.000000234 17 6 -0.000000222 -0.000000436 -0.000000535 18 6 -0.000000108 -0.000000484 -0.000000243 19 6 -0.000000326 -0.000000495 0.000000036 20 6 -0.000000212 -0.000000382 -0.000000318 21 6 -0.000000385 -0.000000658 -0.000000251 22 6 -0.000000517 -0.000000506 -0.000000267 23 6 -0.000000260 -0.000000369 -0.000000148 24 6 -0.000000197 -0.000000170 -0.000000172 25 6 0.000000038 -0.000000171 -0.000000182 26 6 0.000000245 0.000000247 0.000000094 27 6 0.000000462 0.000000433 0.000000206 28 6 0.000000324 0.000000735 0.000000393 29 6 0.000000548 0.000000584 0.000000140 30 6 0.000000396 0.000000381 0.000000151 31 6 0.000000194 0.000000299 0.000000022 32 1 -0.000000458 0.000000323 0.000000853 33 1 -0.000000173 0.000000371 0.000000531 34 1 0.000000128 0.000000108 0.000000002 35 1 0.000000102 -0.000000108 -0.000000256 36 1 -0.000000303 -0.000000698 -0.000000600 37 1 -0.000000449 -0.000000741 -0.000000332 38 1 -0.000000579 -0.000000708 -0.000000243 39 1 0.000000014 -0.000000052 -0.000000043 40 1 0.000000093 -0.000000079 -0.000000110 41 1 0.000000391 0.000000544 0.000000253 42 1 0.000000591 0.000000742 0.000000307 43 1 0.000000324 0.000000369 0.000000099 44 1 -0.000000204 -0.000000061 0.000000104 45 1 -0.000000311 -0.000000205 0.000000112 46 1 0.000000530 0.000000108 -0.000000326 47 1 0.000000520 -0.000000068 -0.000000586 48 1 0.000000542 0.000000115 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000853 RMS 0.000000370 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 0.000000055 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.91D-11 DEPred=-4.17D-11 R=-4.58D-01 Trust test=-4.58D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.68825548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77137 0.22863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.049301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928269 6.666310 2 9 0 -2.012124 10.806873 2.820634 3 9 0 2.347916 9.408345 -0.072984 4 8 0 1.087455 8.426222 4.446918 5 7 0 1.127612 11.186072 5.097257 6 7 0 2.117635 10.906751 5.974753 7 7 0 2.737455 12.579351 4.591100 8 7 0 -0.487014 7.382620 6.488844 9 7 0 3.761076 4.252797 12.000358 10 6 0 3.055617 11.765422 5.631121 11 6 0 1.519827 12.182349 4.282821 12 6 0 -0.105033 10.428599 5.106127 13 6 0 -0.056474 9.192656 4.168623 14 6 0 -1.346582 8.331817 4.367058 15 6 0 -1.353539 7.107235 3.441431 16 6 0 -1.470724 7.876731 5.798016 17 6 0 -2.190360 7.235997 8.031298 18 6 0 -0.870746 7.018994 7.765149 19 6 0 2.981810 4.724021 11.286733 20 6 0 0.123780 6.437852 8.684453 21 6 0 -0.112255 6.381125 10.061844 22 6 0 0.818501 5.818562 10.917106 23 6 0 2.013412 5.306779 10.403153 24 6 0 2.264235 5.366843 9.030213 25 6 0 1.324738 5.928584 8.182373 26 6 0 0.058015 9.654070 2.719146 27 6 0 1.168245 9.311369 1.951939 28 6 0 1.265850 9.754697 0.644579 29 6 0 0.293956 10.539146 0.050133 30 6 0 -0.818777 10.888941 0.804417 31 6 0 -0.913281 10.444066 2.109439 32 1 0 4.001395 11.812052 6.152089 33 1 0 0.892630 12.581550 3.498817 34 1 0 0.947408 8.008160 5.317033 35 1 0 -2.208155 8.960415 4.132011 36 1 0 -2.740283 7.011957 8.932395 37 1 0 -1.024517 6.795755 10.475515 38 1 0 0.629837 5.780410 11.983603 39 1 0 3.192065 4.971375 8.633554 40 1 0 1.514450 5.970921 7.117129 41 1 0 1.950684 8.702576 2.383670 42 1 0 0.410658 10.865266 -0.976104 43 1 0 -1.614033 11.500583 0.395480 44 1 0 -0.926979 11.085922 4.822152 45 1 0 -0.255371 10.104998 6.135538 46 1 0 -0.463349 6.500800 3.615249 47 1 0 -2.237225 6.493061 3.627213 48 1 0 -1.365155 7.414053 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467681 3.896761 5.601861 2.835722 0.000000 6 N 5.938919 5.197437 6.234851 3.090077 1.352097 7 N 7.652173 5.369797 5.653379 4.471216 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360020 9 N 9.344391 12.670954 13.203874 9.034389 10.132040 10 C 7.221314 5.873640 6.212364 4.052931 2.082753 11 C 6.630952 4.062585 5.230092 3.784490 1.345253 12 C 4.112756 3.000594 5.820745 2.422003 1.446810 13 C 4.043144 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847284 15 C 3.701175 3.808733 5.598839 2.951133 5.053195 16 C 1.736481 4.212321 7.169135 2.944773 4.265461 17 C 1.719293 6.319331 9.539100 5.000849 5.934697 18 C 2.540948 6.332377 8.803699 4.101890 5.336255 19 C 8.190420 11.559208 12.303979 8.004870 9.138148 20 C 3.986013 7.618058 9.511221 4.779016 6.035002 21 C 4.702219 8.696659 10.859615 6.095008 7.019395 22 C 6.074579 9.922124 11.662235 6.981086 7.923153 23 C 6.760692 10.195615 11.255407 6.787125 7.968893 24 C 6.291609 9.297314 9.960368 5.634821 7.115018 25 C 4.977278 7.980012 9.017015 4.499792 6.099014 26 C 5.267776 2.371651 3.619395 2.356385 3.024315 27 C 6.426004 3.620209 2.345494 2.648571 3.661855 28 C 7.587517 4.072764 1.343772 4.031681 4.679133 29 C 7.827369 3.614604 2.347897 4.942247 5.156254 30 C 6.911645 2.344343 3.604156 4.792339 4.722838 31 C 5.598161 1.358265 4.058460 3.679462 3.693626 32 H 7.999962 6.947761 6.874833 4.781474 3.124604 33 H 6.828918 3.470879 4.994482 4.266567 2.134850 34 H 4.147482 4.777408 5.742318 0.975443 3.190595 35 H 2.841475 2.273223 6.216141 3.353442 4.124633 36 H 2.455448 7.230852 10.617406 6.063929 6.862371 37 H 4.426256 8.698370 11.378478 6.592635 7.268576 38 H 6.772887 10.779856 12.707282 8.000710 8.768736 39 H 7.115425 9.743031 9.808318 5.821793 7.442433 40 H 4.917058 7.367701 8.013006 3.652514 5.606008 41 H 6.571879 4.508087 2.586707 2.253559 3.769450 42 H 8.859231 4.504276 2.586739 5.984660 6.123941 43 H 7.343928 2.553641 4.504882 5.758809 5.451811 44 H 4.190530 2.293792 6.123851 3.357491 2.075345 45 H 3.522626 3.816726 6.768174 2.733662 2.039458 46 H 4.200981 4.644608 5.473582 2.608432 5.165199 47 H 3.440677 4.394340 6.573725 3.932242 5.958818 48 H 4.593704 3.480172 4.883787 3.354580 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412254 6.403487 0.000000 9 N 9.126002 11.192695 7.630127 0.000000 10 C 1.317273 1.358438 5.700428 9.874431 0.000000 11 C 2.201627 1.317294 5.650783 11.289879 2.085760 12 C 2.433803 3.601490 3.366869 10.030840 3.471660 13 C 3.305598 4.410695 2.974058 10.015586 4.294548 14 C 4.606058 5.896702 2.478267 10.049569 5.724234 15 C 5.736122 6.928350 3.180162 10.371226 6.777471 16 C 4.699850 6.424956 1.299644 8.886714 5.969719 17 C 6.021847 8.041751 2.302619 7.750646 7.334631 18 C 5.220210 7.349236 1.381459 6.858762 6.519124 19 C 8.196955 10.324603 6.490040 1.156965 9.031761 20 C 5.593656 7.829741 2.467054 5.385129 6.804521 21 C 6.492920 8.744593 3.729580 4.826003 7.658810 22 C 7.211399 9.455634 4.874438 3.504826 8.265075 23 C 7.140117 9.337800 5.087540 2.591577 8.097688 24 C 6.328342 8.482331 4.253385 3.507619 7.288479 25 C 5.503128 7.689325 2.874840 4.829183 6.601023 26 C 4.050954 4.386443 4.434767 11.359019 4.682204 27 C 4.430533 4.484116 5.200332 11.544810 4.808423 28 C 5.519377 5.071422 6.546351 12.862767 5.666735 29 C 6.209836 5.545585 7.213222 13.940839 6.346492 30 C 5.946025 5.462897 6.687082 13.797194 6.251098 31 C 4.933679 4.903668 5.360349 12.570270 5.468124 32 H 2.097515 2.150111 6.314989 9.560457 1.080776 33 H 3.230456 2.143937 6.154067 12.242234 3.145044 34 H 3.194348 4.962564 1.954996 8.166169 4.319747 35 H 5.088850 6.145448 3.317594 10.940945 6.150016 36 H 6.893217 8.935790 3.344482 7.700197 8.190623 37 H 6.857862 9.068008 4.065325 5.629714 8.050667 38 H 8.037363 10.262396 5.831536 3.484041 9.058632 39 H 6.591836 8.627248 4.893823 3.489340 7.429151 40 H 5.102085 7.179688 2.528536 5.643156 6.177350 41 H 4.216887 4.530027 4.953494 10.749825 4.598678 42 H 7.157508 6.272626 8.286139 14.944518 7.173669 43 H 6.738418 6.140229 7.440220 14.700183 7.020521 44 H 3.260409 3.963810 4.084835 10.963398 4.120343 45 H 2.509944 4.179081 2.754964 9.207400 3.738193 46 H 5.625046 6.938748 3.005946 9.654497 6.645533 47 H 6.629964 7.919562 3.470373 10.540776 7.734832 48 H 6.094976 6.952542 4.187813 11.337945 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892449 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975879 2.527189 1.506703 2.481804 17 C 7.230696 4.806030 4.827240 3.916559 4.667304 18 C 6.670958 4.391141 4.280519 3.673819 4.351485 19 C 10.335320 8.959392 8.936854 8.923736 9.274898 20 C 7.370384 5.364964 5.292840 4.938518 5.488154 21 C 8.349551 6.398534 6.529768 6.144863 6.774799 22 C 9.219728 7.474813 7.595533 7.342149 7.890764 23 C 9.218219 7.666769 7.632420 7.541542 7.939999 24 C 8.339244 6.828855 6.607389 6.601066 6.881260 25 C 7.372526 5.635395 5.354634 5.241002 5.571259 26 C 3.312729 2.514788 1.525449 2.537096 3.000091 27 C 3.714720 3.580272 2.535294 3.621695 3.665541 28 C 4.381187 4.715812 3.805695 4.765106 4.657535 29 C 4.703034 5.072918 4.347159 5.118545 5.098348 30 C 4.386487 4.384753 3.844005 4.416998 4.641240 31 C 3.696652 3.103811 2.557417 3.121888 3.619733 32 H 3.128812 4.457660 5.221271 6.625649 7.626158 33 H 1.080463 2.866003 3.582463 4.881407 5.917490 34 H 4.338331 2.647762 1.931231 2.503916 3.102242 35 H 4.929651 2.743646 2.164489 1.092105 2.154425 36 H 8.154755 5.767002 5.886579 4.952447 5.664171 37 H 8.592936 6.547773 6.816094 6.306858 7.048661 38 H 10.053803 8.333389 8.555020 8.272101 8.869214 39 H 8.586233 7.286624 6.950383 7.077773 7.223749 40 H 6.827530 5.151481 4.641235 4.617599 4.798680 41 H 3.987635 3.823206 2.730369 3.865650 3.818620 42 H 5.533648 6.119653 5.429922 6.168926 6.062162 43 H 5.039574 5.061267 4.689256 5.087833 5.352306 44 H 2.734939 1.090096 2.183881 2.822812 4.233001 45 H 3.301405 1.089498 2.177312 2.731746 4.177413 46 H 6.054638 4.216482 2.778103 2.167473 1.091062 47 H 6.849326 4.714011 3.512352 2.172934 1.092074 48 H 5.884424 4.246133 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397762 26 C 3.869808 6.254696 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573118 10.557990 7.394238 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934505 9.560390 30 C 5.868090 8.212980 7.964357 12.740865 9.099207 31 C 4.528526 6.855001 6.612109 11.494058 7.768916 32 H 6.749534 7.925247 7.022330 8.811600 7.094419 33 H 5.745179 7.656575 7.228631 11.258644 8.076321 34 H 2.469005 4.220079 3.205840 7.110674 3.805752 35 H 2.119847 4.263611 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020167 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305175 9.805950 6.940203 42 H 7.639349 10.053367 9.635628 13.953598 10.630647 43 H 6.506938 8.764962 8.657317 13.625819 9.867032 44 H 3.398069 5.168817 5.020388 9.876397 6.134005 45 H 2.560504 3.945790 3.543690 8.122134 4.482040 46 H 2.769921 4.798392 4.201924 8.595215 5.103480 47 H 2.685973 4.466555 4.389350 9.435893 5.581494 48 H 3.436685 5.699905 5.408051 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082731 9.042482 7.942121 6.732807 27 C 8.717601 9.627889 9.390105 8.176945 7.091265 28 C 10.097774 11.009909 10.750469 9.516769 8.453458 29 C 10.848433 11.859602 11.726859 10.548770 9.404952 30 C 10.320830 11.430481 11.459388 10.376042 9.145165 31 C 8.966040 10.097987 10.185428 9.152700 7.891694 32 H 7.855143 8.292052 8.021359 7.269253 6.775082 33 H 9.084513 10.038651 10.091992 9.194000 8.147660 34 H 5.126730 6.014298 5.856829 4.743237 3.560504 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268888 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282464 9.078486 8.709046 7.443250 6.458468 42 H 11.925488 12.926098 12.765309 11.566970 10.444333 43 H 11.040959 12.202753 12.315644 11.279288 10.015950 44 H 7.088953 8.242587 8.555230 7.784567 6.554346 45 H 5.413280 6.510770 6.810494 6.097350 4.912099 46 H 6.457257 7.444844 7.323638 6.168257 4.937945 47 H 6.777353 7.933155 8.086319 7.122073 5.809966 48 H 7.837641 8.941640 8.944147 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656168 5.649904 6.484487 7.252535 7.258360 33 H 3.142389 3.628068 4.034484 4.052561 3.612981 34 H 3.201415 3.615381 4.998362 5.879891 5.637554 35 H 2.759143 4.034347 4.986159 5.041297 4.089311 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336852 9.153571 10.518955 11.155265 10.503649 38 H 10.057951 10.648560 12.032163 12.851696 12.376178 39 H 8.168850 8.220424 9.508638 10.633636 10.601878 40 H 5.918534 6.160977 7.501511 8.502983 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972042 4.902323 4.955987 4.024016 45 H 3.460243 4.489881 5.708542 6.125553 5.417827 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010572 4.727222 5.639673 5.964326 5.413311 48 H 2.673694 3.195867 3.932197 4.244262 3.860176 31 32 33 34 35 31 C 0.000000 32 H 6.509105 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949116 4.921870 0.000000 35 H 2.822891 7.125382 4.809201 3.502663 0.000000 36 H 7.853027 8.730478 8.587327 5.259500 5.208007 37 H 9.127638 8.313545 9.264188 5.654057 6.806380 38 H 11.028600 9.041829 10.877323 7.036113 8.933876 39 H 9.453480 7.321717 9.464020 5.025918 8.083236 40 H 7.140018 6.421449 7.561696 2.777089 5.630790 41 H 3.363077 5.298607 4.172465 3.177010 4.518752 42 H 3.383904 8.037471 4.816934 6.932152 6.048097 43 H 2.131886 8.047893 4.133104 6.555889 4.557093 44 H 2.787647 5.156051 2.701683 3.637424 2.575944 45 H 4.093566 4.586323 3.795195 2.552129 3.022840 46 H 4.244909 7.387753 6.231192 2.675525 3.059591 47 H 4.434738 8.578289 6.847056 3.910614 2.518631 48 H 3.076733 7.890727 5.746362 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829822 10.121384 7.384033 5.482506 42 H 11.088498 12.237657 13.923284 11.611189 9.522258 43 H 9.710567 11.139571 13.116399 11.558330 9.249061 44 H 6.064599 7.097574 9.047569 8.299457 6.114796 45 H 4.854287 5.511631 7.327041 6.669256 4.602867 46 H 5.806699 6.889496 8.470145 6.394104 4.056552 47 H 5.354184 6.961432 8.863248 7.540303 5.150457 48 H 6.693275 8.112034 9.929974 8.103319 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954640 4.498823 0.000000 45 H 4.572743 7.183109 6.061508 1.771511 0.000000 46 H 3.491728 6.394762 6.057130 4.763917 4.402881 47 H 4.895604 6.878808 5.992307 4.923312 4.823436 48 H 3.557414 5.140400 4.555960 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989309371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 -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 3.44D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2392 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 592. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000151 -0.000000445 -0.000000459 2 9 0.000000055 0.000000059 -0.000000103 3 9 0.000000687 0.000000836 0.000000337 4 8 0.000000226 0.000000188 0.000000057 5 7 -0.000000362 0.000000216 0.000000467 6 7 -0.000000242 0.000000022 0.000000544 7 7 -0.000000304 0.000000470 0.000001027 8 7 -0.000000103 -0.000000209 -0.000000378 9 7 -0.000000463 -0.000000362 -0.000000065 10 6 -0.000000363 0.000000329 0.000000516 11 6 -0.000000262 0.000000081 0.000000479 12 6 -0.000000093 -0.000000003 0.000000132 13 6 -0.000000038 0.000000120 0.000000100 14 6 0.000000189 -0.000000008 -0.000000236 15 6 0.000000340 0.000000033 -0.000000375 16 6 0.000000144 -0.000000340 -0.000000251 17 6 -0.000000258 -0.000000523 -0.000000503 18 6 -0.000000137 -0.000000388 -0.000000339 19 6 -0.000000281 -0.000000388 -0.000000041 20 6 -0.000000209 -0.000000376 -0.000000229 21 6 -0.000000355 -0.000000584 -0.000000235 22 6 -0.000000482 -0.000000507 -0.000000260 23 6 -0.000000311 -0.000000387 -0.000000113 24 6 -0.000000153 -0.000000228 -0.000000141 25 6 -0.000000005 -0.000000232 -0.000000221 26 6 0.000000318 0.000000246 0.000000117 27 6 0.000000428 0.000000458 0.000000192 28 6 0.000000402 0.000000706 0.000000311 29 6 0.000000529 0.000000591 0.000000199 30 6 0.000000377 0.000000398 0.000000119 31 6 0.000000223 0.000000306 0.000000005 32 1 -0.000000484 0.000000312 0.000000857 33 1 -0.000000191 0.000000338 0.000000528 34 1 0.000000072 0.000000096 -0.000000019 35 1 0.000000126 -0.000000135 -0.000000257 36 1 -0.000000297 -0.000000706 -0.000000585 37 1 -0.000000442 -0.000000696 -0.000000358 38 1 -0.000000553 -0.000000673 -0.000000263 39 1 -0.000000024 -0.000000095 -0.000000044 40 1 0.000000058 -0.000000102 -0.000000127 41 1 0.000000395 0.000000529 0.000000255 42 1 0.000000596 0.000000742 0.000000297 43 1 0.000000334 0.000000364 0.000000090 44 1 -0.000000176 -0.000000089 0.000000150 45 1 -0.000000281 -0.000000141 0.000000112 46 1 0.000000495 0.000000118 -0.000000329 47 1 0.000000493 -0.000000070 -0.000000583 48 1 0.000000533 0.000000134 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 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= -5.32D-11 DEPred=-4.05D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.00351337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35722 0.64278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.239129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928285 6.666316 2 9 0 -2.012123 10.806869 2.820634 3 9 0 2.347921 9.408348 -0.072982 4 8 0 1.087459 8.426223 4.446919 5 7 0 1.127609 11.186077 5.097252 6 7 0 2.117640 10.906758 5.974740 7 7 0 2.737438 12.579372 4.591094 8 7 0 -0.487012 7.382615 6.488844 9 7 0 3.761067 4.252776 12.000357 10 6 0 3.055613 11.765438 5.631107 11 6 0 1.519811 12.182362 4.282820 12 6 0 -0.105033 10.428598 5.106128 13 6 0 -0.056471 9.192655 4.168623 14 6 0 -1.346578 8.331814 4.367058 15 6 0 -1.353531 7.107230 3.441433 16 6 0 -1.470722 7.876731 5.798017 17 6 0 -2.190356 7.236011 8.031303 18 6 0 -0.870744 7.018997 7.765152 19 6 0 2.981803 4.724006 11.286733 20 6 0 0.123780 6.437850 8.684455 21 6 0 -0.112252 6.381129 10.061846 22 6 0 0.818501 5.818562 10.917108 23 6 0 2.013408 5.306768 10.403154 24 6 0 2.264228 5.366826 9.030212 25 6 0 1.324733 5.928572 8.182373 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168249 9.311370 1.951940 28 6 0 1.265854 9.754698 0.644580 29 6 0 0.293958 10.539145 0.050134 30 6 0 -0.818776 10.888938 0.804417 31 6 0 -0.913280 10.444063 2.109439 32 1 0 4.001394 11.812071 6.152069 33 1 0 0.892606 12.581563 3.498823 34 1 0 0.947411 8.008158 5.317032 35 1 0 -2.208152 8.960410 4.132008 36 1 0 -2.740278 7.011978 8.932403 37 1 0 -1.024510 6.795767 10.475519 38 1 0 0.629840 5.780414 11.983605 39 1 0 3.192053 4.971350 8.633552 40 1 0 1.514443 5.970904 7.117128 41 1 0 1.950688 8.702579 2.383672 42 1 0 0.410660 10.865266 -0.976104 43 1 0 -1.614033 11.500579 0.395480 44 1 0 -0.926983 11.085916 4.822157 45 1 0 -0.255364 10.104996 6.135540 46 1 0 -0.463341 6.500796 3.615256 47 1 0 -2.237217 6.493055 3.627214 48 1 0 -1.365145 7.414046 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794042 0.000000 5 N 5.467670 3.896756 5.601857 2.835726 0.000000 6 N 5.938915 5.197433 6.234838 3.090075 1.352096 7 N 7.652162 5.369788 5.653381 4.471226 2.188382 8 N 2.551974 5.244735 7.429536 2.781642 4.360029 9 N 9.344391 12.670958 13.203879 9.034394 10.132059 10 C 7.221309 5.873633 6.212353 4.052936 2.082753 11 C 6.630938 4.062577 5.230098 3.784500 1.345254 12 C 4.112744 3.000594 5.820745 2.422003 1.446810 13 C 4.043140 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701182 3.808736 5.598840 2.951131 5.053196 16 C 1.736481 4.212319 7.169136 2.944774 4.265461 17 C 1.719293 6.319325 9.539101 5.000848 5.934692 18 C 2.540948 6.332375 8.803701 4.101891 5.336259 19 C 8.190419 11.559211 12.303983 8.004874 9.138166 20 C 3.986013 7.618058 9.511223 4.779018 6.035010 21 C 4.702219 8.696657 10.859616 6.095008 7.019400 22 C 6.074579 9.922124 11.662237 6.981087 7.923161 23 C 6.760692 10.195618 11.255411 6.787128 7.968908 24 C 6.291609 9.297317 9.960374 5.634827 7.115037 25 C 4.977278 7.980015 9.017020 4.499798 6.099032 26 C 5.267772 2.371651 3.619395 2.356385 3.024312 27 C 6.426002 3.620209 2.345494 2.648571 3.661853 28 C 7.587516 4.072764 1.343772 4.031681 4.679129 29 C 7.827366 3.614604 2.347897 4.942247 5.156249 30 C 6.911640 2.344343 3.604156 4.792339 4.722832 31 C 5.598156 1.358265 4.058460 3.679462 3.693622 32 H 7.999960 6.947754 6.874817 4.781477 3.124604 33 H 6.828900 3.470868 4.994499 4.266580 2.134850 34 H 4.147480 4.777409 5.742318 0.975443 3.190603 35 H 2.841473 2.273223 6.216140 3.353442 4.124633 36 H 2.455448 7.230846 10.617407 6.063928 6.862363 37 H 4.426255 8.698367 11.378477 6.592633 7.268575 38 H 6.772886 10.779855 12.707282 8.000710 8.768741 39 H 7.115425 9.743036 9.808326 5.821801 7.442458 40 H 4.917058 7.367706 8.013014 3.652523 5.606029 41 H 6.571878 4.508087 2.586707 2.253559 3.769449 42 H 8.859228 4.504276 2.586739 5.984660 6.123936 43 H 7.343923 2.553641 4.504882 5.758809 5.451805 44 H 4.190510 2.293794 6.123856 3.357491 2.075345 45 H 3.522616 3.816730 6.768172 2.733659 2.039458 46 H 4.200987 4.644612 5.473587 2.608431 5.165200 47 H 3.440689 4.394341 6.573726 3.932241 5.958819 48 H 4.593711 3.480176 4.883786 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412267 6.403500 0.000000 9 N 9.126028 11.192729 7.630128 0.000000 10 C 1.317273 1.358438 5.700442 9.874466 0.000000 11 C 2.201627 1.317294 5.650792 11.289904 2.085760 12 C 2.433803 3.601490 3.366871 10.030847 3.471660 13 C 3.305596 4.410698 2.974060 10.015590 4.294548 14 C 4.606059 5.896704 2.478266 10.049568 5.724236 15 C 5.736121 6.928354 3.180158 10.371219 6.777472 16 C 4.699854 6.424959 1.299645 8.886714 5.969724 17 C 6.021849 8.041747 2.302619 7.750646 7.334633 18 C 5.220220 7.349244 1.381459 6.858762 6.519135 19 C 8.196980 10.324634 6.490041 1.156965 9.031794 20 C 5.593672 7.829757 2.467054 5.385129 6.804540 21 C 6.492932 8.744603 3.729580 4.826003 7.658825 22 C 7.211415 9.455650 4.874439 3.504826 8.265095 23 C 7.140140 9.337827 5.087540 2.591577 8.097717 24 C 6.328368 8.482365 4.253385 3.507619 7.288514 25 C 5.503152 7.689354 2.874840 4.829183 6.601053 26 C 4.050946 4.386442 4.434769 11.359023 4.682198 27 C 4.430522 4.484119 5.200334 11.544815 4.808416 28 C 5.519365 5.071421 6.546353 12.862772 5.666724 29 C 6.209825 5.545578 7.213223 13.940843 6.346480 30 C 5.946016 5.462888 6.687083 13.797198 6.251087 31 C 4.933671 4.903661 5.360350 12.570275 5.468116 32 H 2.097515 2.150111 6.315005 9.560500 1.080776 33 H 3.230456 2.143937 6.154074 12.242256 3.145044 34 H 3.194355 4.962578 1.954998 8.166173 4.319758 35 H 5.088852 6.145446 3.317595 10.940946 6.150017 36 H 6.893217 8.935783 3.344482 7.700196 8.190622 37 H 6.857868 9.068009 4.065325 5.629714 8.050674 38 H 8.037376 10.262409 5.831536 3.484041 9.058649 39 H 6.591867 8.627290 4.893823 3.489341 7.429193 40 H 5.102112 7.179722 2.528535 5.643156 6.177385 41 H 4.216877 4.530034 4.953496 10.749830 4.598674 42 H 7.157495 6.272618 8.286140 14.944523 7.173655 43 H 6.738409 6.140217 7.440221 14.700188 7.020509 44 H 3.260410 3.963808 4.084833 10.963401 4.120342 45 H 2.509945 4.179080 2.754967 9.207403 3.738193 46 H 5.625045 6.938755 3.005940 9.654488 6.645536 47 H 6.629965 7.919565 3.470368 10.540767 7.734834 48 H 6.094972 6.952543 4.187809 11.337937 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552041 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892452 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481804 17 C 7.230689 4.806021 4.827237 3.916559 4.667308 18 C 6.670961 4.391139 4.280519 3.673818 4.351483 19 C 10.335342 8.959398 8.936857 8.923736 9.274891 20 C 7.370394 5.364965 5.292841 4.938518 5.488150 21 C 8.349556 6.398531 6.529768 6.144863 6.774796 22 C 9.219738 7.474813 7.595533 7.342149 7.890760 23 C 9.218238 7.666773 7.632423 7.541542 7.939993 24 C 8.339270 6.828863 6.607394 6.601066 6.881253 25 C 7.372548 5.635402 5.354638 5.241002 5.571252 26 C 3.312730 2.514789 1.525449 2.537096 3.000093 27 C 3.714726 3.580272 2.535294 3.621695 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657537 29 C 4.703032 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416998 4.641243 31 C 3.696647 3.103812 2.557417 3.121889 3.619736 32 H 3.128811 4.457660 5.221271 6.625651 7.626159 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338343 2.647763 1.931232 2.503914 3.102237 35 H 4.929648 2.743647 2.164489 1.092104 2.154425 36 H 8.154744 5.766991 5.886575 4.952448 5.664176 37 H 8.592933 6.547767 6.816091 6.306858 7.048661 38 H 10.053810 8.333388 8.555019 8.272101 8.869211 39 H 8.586266 7.286635 6.950389 7.077772 7.223740 40 H 6.827557 5.151491 4.641242 4.617598 4.798671 41 H 3.987645 3.823206 2.730369 3.865650 3.818621 42 H 5.533646 6.119654 5.429922 6.168926 6.062164 43 H 5.039565 5.061268 4.689256 5.087833 5.352309 44 H 2.734936 1.090096 2.183881 2.822809 4.233000 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054645 4.216481 2.778104 2.167474 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308132 6.777410 27 C 4.880026 7.248861 6.573119 10.557994 7.394239 28 C 6.129724 8.535388 7.921594 11.895703 8.771852 29 C 6.575767 8.987857 8.559759 12.934509 9.560391 30 C 5.868089 8.212977 7.964356 12.740869 9.099208 31 C 4.528525 6.854998 6.612108 11.494061 7.768916 32 H 6.749541 7.925252 7.022345 8.811641 7.094443 33 H 5.745176 7.656563 7.228631 11.258663 8.076328 34 H 2.469005 4.220078 3.205841 7.110677 3.805754 35 H 2.119847 4.263610 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020167 2.684688 4.592767 2.146740 41 H 4.903654 7.155055 6.305177 9.805954 6.940206 42 H 7.639349 10.053365 9.635628 13.953602 10.630649 43 H 6.506936 8.764958 8.657316 13.625823 9.867032 44 H 3.398062 5.168801 5.020380 9.876399 6.134001 45 H 2.560504 3.945781 3.543687 8.122137 4.482039 46 H 2.769921 4.798395 4.201922 8.595206 5.103474 47 H 2.685975 4.466562 4.389349 9.435885 5.581491 48 H 3.436685 5.699908 5.408050 10.257114 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040918 9.082732 9.042485 7.942126 6.732811 27 C 8.717601 9.627890 9.390108 8.176951 7.091270 28 C 10.097774 11.009910 10.750473 9.516774 8.453463 29 C 10.848433 11.859603 11.726862 10.548775 9.404956 30 C 10.320830 11.430482 11.459391 10.376047 9.145169 31 C 8.966039 10.097988 10.185431 9.152704 7.891698 32 H 7.855162 8.292078 8.021395 7.269294 6.775117 33 H 9.084514 10.038657 10.092008 9.194022 8.147679 34 H 5.126731 6.014299 5.856832 4.743242 3.560510 35 H 6.797682 8.066562 8.396305 7.543768 6.170801 36 H 2.929187 4.245964 5.260074 5.268887 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078487 8.709050 7.443256 6.458473 42 H 11.925488 12.926099 12.765312 11.566975 10.444337 43 H 11.040958 12.202754 12.315647 11.279292 10.015953 44 H 7.088946 8.242583 8.555231 7.784571 6.554348 45 H 5.413276 6.510768 6.810495 6.097354 4.912103 46 H 6.457253 7.444837 7.323629 6.168247 4.937936 47 H 6.777352 7.933152 8.086312 7.122063 5.809957 48 H 7.837639 8.941636 8.944141 7.835774 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656160 5.649894 6.484473 7.252519 7.258347 33 H 3.142396 3.628083 4.034499 4.052568 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308601 8.324100 9.605187 10.027074 9.207994 37 H 8.336849 9.153569 10.518953 11.155263 10.503646 38 H 10.057951 10.648560 12.032163 12.851696 12.376177 39 H 8.168857 8.220431 9.508645 10.633643 10.601885 40 H 5.918540 6.160984 7.501518 8.502989 8.335544 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955992 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319331 3.650757 4.733171 5.439840 5.223307 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195866 3.932197 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949127 4.921882 0.000000 35 H 2.822890 7.125383 4.809197 3.502663 0.000000 36 H 7.853023 8.730481 8.587311 5.259499 5.208007 37 H 9.127635 8.313557 9.264181 5.654055 6.806381 38 H 11.028599 9.041852 10.877326 7.036113 8.933877 39 H 9.453486 7.321766 9.464050 5.025925 8.083237 40 H 7.140023 6.421487 7.561721 2.777098 5.630790 41 H 3.363076 5.298599 4.172483 3.177010 4.518751 42 H 3.383904 8.037453 4.816940 6.932152 6.048095 43 H 2.131886 8.047879 4.133098 6.555889 4.557091 44 H 2.787651 5.156051 2.701680 3.637424 2.575942 45 H 4.093569 4.586324 3.795193 2.552127 3.022846 46 H 4.244913 7.387755 6.231201 2.675519 3.059591 47 H 4.434739 8.578292 6.847058 3.910611 2.518631 48 H 3.076736 7.890723 5.746367 3.774055 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710019 2.458077 0.000000 39 H 6.280608 4.949823 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829820 10.121384 7.384041 5.482515 42 H 11.088496 12.237654 13.923283 11.611196 9.522264 43 H 9.710563 11.139568 13.116399 11.558336 9.249066 44 H 6.064581 7.097562 9.047563 8.299465 6.114802 45 H 4.854277 5.511624 7.327037 6.669264 4.602874 46 H 5.806703 6.889494 8.470140 6.394092 4.056541 47 H 5.354193 6.961434 8.863247 7.540291 5.150446 48 H 6.693280 8.112033 9.929970 8.103309 5.716659 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491731 6.394768 6.057135 4.763916 4.402879 47 H 4.895604 6.878809 5.992309 4.923309 4.823438 48 H 3.557411 5.140402 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987211361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000008 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 3.44D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3126 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000215 -0.000000548 -0.000000529 2 9 0.000000096 0.000000068 -0.000000098 3 9 0.000000693 0.000000818 0.000000320 4 8 0.000000267 0.000000111 0.000000074 5 7 -0.000000297 0.000000342 0.000000401 6 7 -0.000000214 0.000000111 0.000000678 7 7 -0.000000303 0.000000302 0.000000694 8 7 -0.000000079 -0.000000100 -0.000000251 9 7 -0.000000329 -0.000000362 0.000000006 10 6 -0.000000425 0.000000283 0.000000733 11 6 -0.000000351 0.000000132 0.000000512 12 6 -0.000000125 -0.000000069 0.000000119 13 6 -0.000000112 0.000000157 0.000000102 14 6 0.000000240 0.000000064 -0.000000238 15 6 0.000000302 0.000000017 -0.000000383 16 6 0.000000114 -0.000000286 -0.000000307 17 6 -0.000000112 -0.000000569 -0.000000582 18 6 -0.000000158 -0.000000472 -0.000000157 19 6 -0.000000541 -0.000000325 -0.000000203 20 6 -0.000000216 -0.000000359 -0.000000377 21 6 -0.000000384 -0.000000652 -0.000000286 22 6 -0.000000418 -0.000000583 -0.000000266 23 6 -0.000000207 -0.000000407 -0.000000131 24 6 -0.000000188 -0.000000151 -0.000000075 25 6 0.000000017 -0.000000191 -0.000000120 26 6 0.000000321 0.000000246 0.000000090 27 6 0.000000414 0.000000443 0.000000230 28 6 0.000000416 0.000000687 0.000000345 29 6 0.000000529 0.000000598 0.000000151 30 6 0.000000352 0.000000412 0.000000159 31 6 0.000000202 0.000000301 0.000000030 32 1 -0.000000433 0.000000324 0.000000880 33 1 -0.000000126 0.000000312 0.000000556 34 1 0.000000097 0.000000130 -0.000000017 35 1 0.000000114 -0.000000118 -0.000000249 36 1 -0.000000305 -0.000000725 -0.000000602 37 1 -0.000000476 -0.000000744 -0.000000342 38 1 -0.000000587 -0.000000705 -0.000000270 39 1 -0.000000026 -0.000000026 -0.000000035 40 1 0.000000085 -0.000000072 -0.000000106 41 1 0.000000384 0.000000535 0.000000242 42 1 0.000000593 0.000000744 0.000000288 43 1 0.000000336 0.000000373 0.000000092 44 1 -0.000000175 -0.000000076 0.000000116 45 1 -0.000000300 -0.000000150 0.000000085 46 1 0.000000504 0.000000121 -0.000000329 47 1 0.000000495 -0.000000072 -0.000000580 48 1 0.000000531 0.000000128 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000365 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 0.000000060 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= 4.55D-12 DEPred=-1.24D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.10628155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53698 0.46302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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0.00000 3.13946 D97 -0.00040 0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 0.00000 0.00000 -3.12496 D102 0.01309 -0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 -0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.839589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928269 6.666310 2 9 0 -2.012123 10.806874 2.820634 3 9 0 2.347918 9.408347 -0.072983 4 8 0 1.087455 8.426221 4.446917 5 7 0 1.127611 11.186071 5.097257 6 7 0 2.117636 10.906749 5.974751 7 7 0 2.737451 12.579354 4.591101 8 7 0 -0.487014 7.382618 6.488843 9 7 0 3.761076 4.252798 12.000358 10 6 0 3.055616 11.765422 5.631119 11 6 0 1.519823 12.182350 4.282823 12 6 0 -0.105034 10.428597 5.106129 13 6 0 -0.056474 9.192655 4.168623 14 6 0 -1.346582 8.331816 4.367058 15 6 0 -1.353539 7.107234 3.441429 16 6 0 -1.470725 7.876729 5.798015 17 6 0 -2.190360 7.235997 8.031298 18 6 0 -0.870746 7.018993 7.765149 19 6 0 2.981810 4.724023 11.286734 20 6 0 0.123780 6.437851 8.684453 21 6 0 -0.112252 6.381131 10.061844 22 6 0 0.818503 5.818568 10.917107 23 6 0 2.013412 5.306780 10.403153 24 6 0 2.264233 5.366837 9.030212 25 6 0 1.324735 5.928578 8.182372 26 6 0 0.058015 9.654070 2.719146 27 6 0 1.168246 9.311369 1.951940 28 6 0 1.265852 9.754699 0.644580 29 6 0 0.293958 10.539148 0.050134 30 6 0 -0.818776 10.888943 0.804418 31 6 0 -0.913281 10.444067 2.109440 32 1 0 4.001395 11.812052 6.152085 33 1 0 0.892624 12.581552 3.498821 34 1 0 0.947408 8.008158 5.317031 35 1 0 -2.208156 8.960414 4.132010 36 1 0 -2.740283 7.011958 8.932395 37 1 0 -1.024512 6.795766 10.475516 38 1 0 0.629842 5.780421 11.983604 39 1 0 3.192060 4.971365 8.633553 40 1 0 1.514445 5.970910 7.117127 41 1 0 1.950684 8.702577 2.383670 42 1 0 0.410660 10.865269 -0.976103 43 1 0 -1.614031 11.500586 0.395481 44 1 0 -0.926980 11.085919 4.822155 45 1 0 -0.255370 10.104995 6.135539 46 1 0 -0.463348 6.500799 3.615248 47 1 0 -2.237225 6.493059 3.627211 48 1 0 -1.365154 7.414052 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467679 3.896760 5.601860 2.835723 0.000000 6 N 5.938919 5.197436 6.234847 3.090076 1.352097 7 N 7.652171 5.369795 5.653379 4.471218 2.188382 8 N 2.551974 5.244735 7.429534 2.781640 4.360021 9 N 9.344391 12.670954 13.203873 9.034389 10.132039 10 C 7.221314 5.873638 6.212360 4.052932 2.082753 11 C 6.630950 4.062583 5.230093 3.784492 1.345254 12 C 4.112755 3.000595 5.820745 2.422003 1.446810 13 C 4.043144 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701176 3.808734 5.598839 2.951132 5.053195 16 C 1.736481 4.212322 7.169135 2.944773 4.265461 17 C 1.719293 6.319331 9.539100 5.000849 5.934695 18 C 2.540948 6.332377 8.803699 4.101890 5.336254 19 C 8.190419 11.559208 12.303978 8.004870 9.138147 20 C 3.986013 7.618058 9.511220 4.779016 6.035001 21 C 4.702220 8.696657 10.859613 6.095006 7.019390 22 C 6.074579 9.922122 11.662233 6.981084 7.923148 23 C 6.760692 10.195615 11.255407 6.787125 7.968892 24 C 6.291609 9.297315 9.960370 5.634823 7.115021 25 C 4.977278 7.980014 9.017016 4.499794 6.099018 26 C 5.267776 2.371651 3.619395 2.356385 3.024314 27 C 6.426004 3.620209 2.345494 2.648571 3.661855 28 C 7.587517 4.072764 1.343772 4.031680 4.679131 29 C 7.827369 3.614604 2.347897 4.942246 5.156253 30 C 6.911645 2.344343 3.604156 4.792339 4.722836 31 C 5.598162 1.358265 4.058460 3.679462 3.693625 32 H 7.999963 6.947759 6.874827 4.781475 3.124603 33 H 6.828915 3.470875 4.994486 4.266570 2.134850 34 H 4.147481 4.777409 5.742318 0.975443 3.190597 35 H 2.841474 2.273224 6.216142 3.353442 4.124633 36 H 2.455448 7.230852 10.617406 6.063929 6.862369 37 H 4.426256 8.698366 11.378475 6.592631 7.268568 38 H 6.772887 10.779853 12.707278 8.000707 8.768728 39 H 7.115424 9.743034 9.808320 5.821796 7.442439 40 H 4.917058 7.367705 8.013010 3.652519 5.606016 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859231 4.504276 2.586739 5.984660 6.123940 43 H 7.343929 2.553641 4.504882 5.758809 5.451809 44 H 4.190526 2.293793 6.123853 3.357491 2.075345 45 H 3.522625 3.816728 6.768173 2.733661 2.039458 46 H 4.200981 4.644610 5.473582 2.608431 5.165199 47 H 3.440678 4.394341 6.573726 3.932242 5.958818 48 H 4.593705 3.480173 4.883787 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403489 0.000000 9 N 9.126001 11.192696 7.630127 0.000000 10 C 1.317273 1.358438 5.700429 9.874431 0.000000 11 C 2.201627 1.317294 5.650783 11.289879 2.085760 12 C 2.433803 3.601489 3.366868 10.030838 3.471660 13 C 3.305598 4.410696 2.974058 10.015585 4.294547 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736122 6.928351 3.180162 10.371227 6.777471 16 C 4.699850 6.424957 1.299644 8.886713 5.969720 17 C 6.021847 8.041750 2.302619 7.750646 7.334631 18 C 5.220211 7.349236 1.381459 6.858762 6.519125 19 C 8.196955 10.324604 6.490040 1.156965 9.031762 20 C 5.593656 7.829742 2.467054 5.385129 6.804522 21 C 6.492916 8.744588 3.729580 4.826003 7.658806 22 C 7.211394 9.455629 4.874438 3.504826 8.265071 23 C 7.140117 9.337801 5.087540 2.591577 8.097688 24 C 6.328346 8.482337 4.253385 3.507619 7.288485 25 C 5.503133 7.689332 2.874841 4.829183 6.601030 26 C 4.050951 4.386443 4.434767 11.359018 4.682201 27 C 4.430529 4.484117 5.200332 11.544810 4.808420 28 C 5.519373 5.071421 6.546351 12.862766 5.666731 29 C 6.209833 5.545582 7.213222 13.940838 6.346487 30 C 5.946022 5.462894 6.687082 13.797193 6.251094 31 C 4.933677 4.903666 5.360349 12.570270 5.468121 32 H 2.097515 2.150111 6.314991 9.560459 1.080776 33 H 3.230456 2.143937 6.154068 12.242234 3.145044 34 H 3.194349 4.962567 1.954995 8.166169 4.319749 35 H 5.088850 6.145447 3.317594 10.940945 6.150016 36 H 6.893217 8.935788 3.344482 7.700197 8.190622 37 H 6.857854 9.067998 4.065324 5.629714 8.050659 38 H 8.037356 10.262388 5.831535 3.484041 9.058625 39 H 6.591844 8.627259 4.893823 3.489340 7.429161 40 H 5.102095 7.179700 2.528537 5.643156 6.177362 41 H 4.216884 4.530029 4.953494 10.749825 4.598676 42 H 7.157504 6.272623 8.286139 14.944518 7.173664 43 H 6.738415 6.140225 7.440221 14.700183 7.020517 44 H 3.260409 3.963809 4.084833 10.963394 4.120342 45 H 2.509944 4.179081 2.754963 9.207396 3.738193 46 H 5.625045 6.938749 3.005946 9.654498 6.645533 47 H 6.629964 7.919562 3.470373 10.540777 7.734832 48 H 6.094975 6.952543 4.187813 11.337945 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552041 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892450 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481804 17 C 7.230694 4.806027 4.827239 3.916559 4.667305 18 C 6.670957 4.391139 4.280519 3.673819 4.351485 19 C 10.335319 8.959389 8.936853 8.923736 9.274898 20 C 7.370383 5.364961 5.292840 4.938518 5.488154 21 C 8.349546 6.398528 6.529766 6.144863 6.774800 22 C 9.219723 7.474808 7.595530 7.342149 7.890765 23 C 9.218218 7.666766 7.632419 7.541542 7.940000 24 C 8.339249 6.828856 6.607391 6.601067 6.881260 25 C 7.372531 5.635396 5.354636 5.241003 5.571259 26 C 3.312728 2.514789 1.525449 2.537097 3.000092 27 C 3.714721 3.580272 2.535294 3.621695 3.665541 28 C 4.381187 4.715812 3.805695 4.765107 4.657536 29 C 4.703032 5.072918 4.347159 5.118546 5.098349 30 C 4.386485 4.384753 3.844005 4.416999 4.641242 31 C 3.696650 3.103812 2.557417 3.121889 3.619734 32 H 3.128811 4.457660 5.221271 6.625649 7.626158 33 H 1.080463 2.866003 3.582464 4.881407 5.917491 34 H 4.338333 2.647762 1.931231 2.503915 3.102241 35 H 4.929650 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.766999 5.886578 4.952448 5.664172 37 H 8.592926 6.547765 6.816089 6.306857 7.048662 38 H 10.053795 8.333382 8.555016 8.272101 8.869215 39 H 8.586241 7.286627 6.950386 7.077774 7.223749 40 H 6.827540 5.151486 4.641240 4.617600 4.798679 41 H 3.987637 3.823206 2.730369 3.865650 3.818620 42 H 5.533646 6.119654 5.429922 6.168926 6.062163 43 H 5.039571 5.061268 4.689257 5.087834 5.352308 44 H 2.734938 1.090096 2.183881 2.822812 4.233001 45 H 3.301405 1.089498 2.177312 2.731746 4.177413 46 H 6.054639 4.216481 2.778103 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884425 4.246133 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308128 6.777408 27 C 4.880026 7.248862 6.573118 10.557989 7.394237 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934504 9.560390 30 C 5.868090 8.212981 7.964357 12.740865 9.099207 31 C 4.528527 6.855001 6.612109 11.494057 7.768916 32 H 6.749535 7.925248 7.022332 8.811602 7.094421 33 H 5.745178 7.656572 7.228629 11.258643 8.076320 34 H 2.469004 4.220078 3.205840 7.110674 3.805752 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821473 2.743576 2.723888 4.582664 2.157449 38 H 6.860641 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870410 4.631771 2.672967 3.401105 40 H 3.779344 4.020166 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305175 9.805950 6.940203 42 H 7.639349 10.053367 9.635628 13.953597 10.630647 43 H 6.506938 8.764962 8.657317 13.625819 9.867032 44 H 3.398068 5.168813 5.020384 9.876393 6.134001 45 H 2.560504 3.945788 3.543688 8.122130 4.482037 46 H 2.769921 4.798393 4.201925 8.595216 5.103481 47 H 2.685974 4.466557 4.389350 9.435894 5.581495 48 H 3.436685 5.699906 5.408051 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040916 9.082729 9.042482 7.942123 6.732808 27 C 8.717599 9.627886 9.390104 8.176947 7.091266 28 C 10.097772 11.009906 10.750469 9.516770 8.453460 29 C 10.848431 11.859600 11.726858 10.548772 9.404954 30 C 10.320828 11.430479 11.459387 10.376044 9.145167 31 C 8.966038 10.097985 10.185428 9.152701 7.891696 32 H 7.855139 8.292049 8.021360 7.269260 6.775090 33 H 9.084507 10.038645 10.091991 9.194004 8.147665 34 H 5.126728 6.014296 5.856829 4.743238 3.560506 35 H 6.797680 8.066560 8.396304 7.543768 6.170801 36 H 2.929188 4.245965 5.260074 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282462 9.078484 8.709046 7.443251 6.458469 42 H 11.925486 12.926096 12.765308 11.566971 10.444335 43 H 11.040957 12.202751 12.315644 11.279290 10.015952 44 H 7.088947 8.242580 8.555227 7.784567 6.554346 45 H 5.413273 6.510764 6.810490 6.097349 4.912099 46 H 6.457259 7.444845 7.323638 6.168257 4.937945 47 H 6.777355 7.933158 8.086320 7.122072 5.809965 48 H 7.837642 8.941641 8.944148 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656165 5.649900 6.484483 7.252530 7.258356 33 H 3.142390 3.628071 4.034487 4.052562 3.612980 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336848 9.153567 10.518952 11.155261 10.503645 38 H 10.057948 10.648557 12.032159 12.851693 12.376175 39 H 8.168854 8.220427 9.508641 10.633639 10.601881 40 H 5.918538 6.160981 7.501514 8.502986 8.335542 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902325 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319328 3.650753 4.733166 5.439836 5.223304 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195868 3.932197 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509102 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949118 4.921872 0.000000 35 H 2.822892 7.125382 4.809200 3.502663 0.000000 36 H 7.853027 8.730478 8.587323 5.259499 5.208007 37 H 9.127634 8.313538 9.264178 5.654053 6.806378 38 H 11.028596 9.041823 10.877315 7.036110 8.933875 39 H 9.453483 7.321728 9.464028 5.025922 8.083237 40 H 7.140022 6.421461 7.561705 2.777095 5.630792 41 H 3.363077 5.298604 4.172470 3.177009 4.518752 42 H 3.383904 8.037465 4.816935 6.932152 6.048098 43 H 2.131886 8.047889 4.133101 6.555889 4.557094 44 H 2.787649 5.156051 2.701682 3.637423 2.575944 45 H 4.093567 4.586323 3.795195 2.552128 3.022842 46 H 4.244910 7.387752 6.231194 2.675524 3.059591 47 H 4.434740 8.578289 6.847056 3.910614 2.518631 48 H 3.076734 7.890726 5.746363 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317721 0.000000 38 H 4.710021 2.458077 0.000000 39 H 6.280607 4.949822 4.294459 0.000000 40 H 4.741486 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829818 10.121381 7.384036 5.482510 42 H 11.088498 12.237653 13.923280 11.611192 9.522262 43 H 9.710568 11.139567 13.116396 11.558333 9.249065 44 H 6.064595 7.097564 9.047561 8.299459 6.114800 45 H 4.854285 5.511622 7.327032 6.669258 4.602871 46 H 5.806700 6.889498 8.470147 6.394103 4.056551 47 H 5.354186 6.961435 8.863252 7.540301 5.150454 48 H 6.693277 8.112035 9.929975 8.103319 5.716667 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954642 4.498825 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491727 6.394763 6.057131 4.763917 4.402880 47 H 4.895604 6.878809 5.992309 4.923311 4.823437 48 H 3.557414 5.140401 4.555962 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989961852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000013 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000139 -0.000000407 -0.000000477 2 9 0.000000093 0.000000039 -0.000000078 3 9 0.000000670 0.000000845 0.000000347 4 8 0.000000255 0.000000195 0.000000061 5 7 -0.000000329 0.000000183 0.000000387 6 7 -0.000000177 0.000000018 0.000000452 7 7 -0.000000302 0.000000297 0.000000758 8 7 -0.000000079 -0.000000283 -0.000000273 9 7 -0.000000422 -0.000000404 -0.000000038 10 6 -0.000000384 0.000000414 0.000000790 11 6 -0.000000330 0.000000275 0.000000640 12 6 -0.000000139 -0.000000032 0.000000073 13 6 -0.000000001 0.000000103 0.000000099 14 6 0.000000190 -0.000000045 -0.000000258 15 6 0.000000335 0.000000032 -0.000000395 16 6 0.000000005 -0.000000260 -0.000000314 17 6 -0.000000111 -0.000000513 -0.000000543 18 6 -0.000000144 -0.000000437 -0.000000209 19 6 -0.000000310 -0.000000359 -0.000000046 20 6 -0.000000209 -0.000000348 -0.000000357 21 6 -0.000000376 -0.000000583 -0.000000306 22 6 -0.000000512 -0.000000534 -0.000000229 23 6 -0.000000286 -0.000000413 -0.000000162 24 6 -0.000000175 -0.000000180 -0.000000188 25 6 -0.000000015 -0.000000199 -0.000000144 26 6 0.000000271 0.000000269 0.000000088 27 6 0.000000420 0.000000474 0.000000210 28 6 0.000000466 0.000000672 0.000000318 29 6 0.000000503 0.000000602 0.000000177 30 6 0.000000356 0.000000398 0.000000133 31 6 0.000000211 0.000000277 0.000000027 32 1 -0.000000434 0.000000318 0.000000862 33 1 -0.000000172 0.000000318 0.000000571 34 1 0.000000094 0.000000078 0.000000026 35 1 0.000000109 -0.000000128 -0.000000261 36 1 -0.000000302 -0.000000702 -0.000000589 37 1 -0.000000467 -0.000000727 -0.000000343 38 1 -0.000000579 -0.000000710 -0.000000248 39 1 -0.000000016 -0.000000066 -0.000000035 40 1 0.000000081 -0.000000074 -0.000000105 41 1 0.000000391 0.000000544 0.000000249 42 1 0.000000595 0.000000740 0.000000284 43 1 0.000000331 0.000000358 0.000000086 44 1 -0.000000207 -0.000000091 0.000000138 45 1 -0.000000281 -0.000000140 0.000000101 46 1 0.000000494 0.000000121 -0.000000328 47 1 0.000000496 -0.000000066 -0.000000583 48 1 0.000000534 0.000000132 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000361 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 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= 9.09D-12 DEPred=-8.84D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.34D-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 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.35711399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11403 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22823 -0.00000 0.00000 0.00001 0.00001 1.22824 D6 -0.88294 0.00000 0.00000 0.00001 0.00001 -0.88293 D7 -2.97945 0.00000 0.00000 0.00001 0.00001 -2.97945 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 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0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.736923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973629 7.928320 6.666329 2 9 0 -2.012123 10.806860 2.820628 3 9 0 2.347930 9.408347 -0.072978 4 8 0 1.087465 8.426229 4.446924 5 7 0 1.127603 11.186092 5.097243 6 7 0 2.117645 10.906777 5.974719 7 7 0 2.737412 12.579407 4.591077 8 7 0 -0.487010 7.382612 6.488847 9 7 0 3.761049 4.252727 12.000350 10 6 0 3.055606 11.765469 5.631083 11 6 0 1.519786 12.182387 4.282813 12 6 0 -0.105032 10.428602 5.106127 13 6 0 -0.056466 9.192657 4.168625 14 6 0 -1.346571 8.331813 4.367062 15 6 0 -1.353518 7.107224 3.441443 16 6 0 -1.470716 7.876739 5.798023 17 6 0 -2.190348 7.236042 8.031316 18 6 0 -0.870741 7.019007 7.765159 19 6 0 2.981790 4.723968 11.286728 20 6 0 0.123780 6.437849 8.684459 21 6 0 -0.112253 6.381120 10.061850 22 6 0 0.818496 5.818541 10.917109 23 6 0 2.013399 5.306743 10.403152 24 6 0 2.264221 5.366809 9.030211 25 6 0 1.324730 5.928566 8.182376 26 6 0 0.058022 9.654067 2.719147 27 6 0 1.168256 9.311371 1.951944 28 6 0 1.265860 9.754695 0.644582 29 6 0 0.293962 10.539135 0.050131 30 6 0 -0.818775 10.888926 0.804412 31 6 0 -0.913278 10.444056 2.109436 32 1 0 4.001392 11.812109 6.152035 33 1 0 0.892568 12.581586 3.498825 34 1 0 0.947416 8.008161 5.317035 35 1 0 -2.208147 8.960405 4.132006 36 1 0 -2.740269 7.012023 8.932420 37 1 0 -1.024509 6.795760 10.475525 38 1 0 0.629832 5.780386 11.983606 39 1 0 3.192044 4.971330 8.633549 40 1 0 1.514441 5.970904 7.117131 41 1 0 1.950697 8.702585 2.383678 42 1 0 0.410663 10.865252 -0.976107 43 1 0 -1.614034 11.500562 0.395472 44 1 0 -0.926989 11.085913 4.822158 45 1 0 -0.255356 10.105002 6.135540 46 1 0 -0.463327 6.500793 3.615272 47 1 0 -2.237203 6.493048 3.627225 48 1 0 -1.365129 7.414034 2.394266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898969 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654693 4.233165 4.794042 0.000000 5 N 5.467651 3.896751 5.601853 2.835730 0.000000 6 N 5.938906 5.197428 6.234819 3.090073 1.352096 7 N 7.652141 5.369776 5.653382 4.471240 2.188382 8 N 2.551974 5.244737 7.429538 2.781647 4.360045 9 N 9.344391 12.670969 13.203885 9.034402 10.132101 10 C 7.221297 5.873625 6.212338 4.052941 2.082753 11 C 6.630913 4.062566 5.230109 3.784515 1.345254 12 C 4.112723 3.000596 5.820745 2.422003 1.446810 13 C 4.043132 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875561 2.437176 3.847286 15 C 3.701196 3.808737 5.598843 2.951130 5.053197 16 C 1.736481 4.212316 7.169138 2.944775 4.265462 17 C 1.719293 6.319317 9.539101 5.000847 5.934684 18 C 2.540948 6.332375 8.803702 4.101893 5.336267 19 C 8.190420 11.559221 12.303988 8.004882 9.138204 20 C 3.986013 7.618061 9.511225 4.779022 6.035030 21 C 4.702219 8.696665 10.859620 6.095014 7.019425 22 C 6.074579 9.922133 11.662242 6.981094 7.923193 23 C 6.760693 10.195626 11.255415 6.787135 7.968942 24 C 6.291610 9.297322 9.960376 5.634832 7.115068 25 C 4.977279 7.980017 9.017022 4.499802 6.099056 26 C 5.267766 2.371651 3.619395 2.356385 3.024308 27 C 6.426000 3.620209 2.345494 2.648571 3.661849 28 C 7.587513 4.072764 1.343772 4.031681 4.679124 29 C 7.827361 3.614604 2.347897 4.942247 5.156244 30 C 6.911632 2.344343 3.604156 4.792339 4.722826 31 C 5.598147 1.358265 4.058460 3.679462 3.693616 32 H 7.999952 6.947745 6.874794 4.781480 3.124604 33 H 6.828869 3.470855 4.994527 4.266599 2.134850 34 H 4.147477 4.777409 5.742317 0.975443 3.190614 35 H 2.841471 2.273221 6.216138 3.353443 4.124632 36 H 2.455448 7.230835 10.617407 6.063926 6.862351 37 H 4.426255 8.698376 11.378483 6.592640 7.268598 38 H 6.772886 10.779866 12.707288 8.000718 8.768775 39 H 7.115425 9.743040 9.808327 5.821805 7.442489 40 H 4.917060 7.367704 8.013013 3.652525 5.606048 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859223 4.504276 2.586739 5.984660 6.123930 43 H 7.343913 2.553641 4.504882 5.758809 5.451799 44 H 4.190477 2.293798 6.123861 3.357491 2.075344 45 H 3.522597 3.816736 6.768170 2.733655 2.039459 46 H 4.201000 4.644614 5.473593 2.608430 5.165203 47 H 3.440710 4.394341 6.573729 3.932241 5.958820 48 H 4.593723 3.480180 4.883788 3.354574 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412289 6.403522 0.000000 9 N 9.126083 11.192799 7.630128 0.000000 10 C 1.317273 1.358438 5.700467 9.874538 0.000000 11 C 2.201627 1.317294 5.650810 11.289957 2.085760 12 C 2.433804 3.601489 3.366879 10.030869 3.471661 13 C 3.305593 4.410702 2.974064 10.015600 4.294548 14 C 4.606061 5.896707 2.478265 10.049567 5.724239 15 C 5.736120 6.928359 3.180148 10.371202 6.777474 16 C 4.699861 6.424963 1.299645 8.886714 5.969731 17 C 6.021851 8.041741 2.302619 7.750646 7.334634 18 C 5.220238 7.349259 1.381459 6.858762 6.519155 19 C 8.197031 10.324698 6.490041 1.156965 9.031861 20 C 5.593703 7.829788 2.467054 5.385129 6.804576 21 C 6.492971 8.744639 3.729582 4.826003 7.658868 22 C 7.211460 9.455698 4.874440 3.504826 8.265149 23 C 7.140187 9.337882 5.087540 2.591577 8.097776 24 C 6.328410 8.482417 4.253383 3.507619 7.288568 25 C 5.503186 7.689394 2.874838 4.829183 6.601096 26 C 4.050935 4.386441 4.434772 11.359032 4.682189 27 C 4.430506 4.484121 5.200337 11.544822 4.808405 28 C 5.519347 5.071419 6.546355 12.862779 5.666709 29 C 6.209809 5.545570 7.213225 13.940851 6.346463 30 C 5.946003 5.462877 6.687085 13.797208 6.251072 31 C 4.933662 4.903652 5.360352 12.570284 5.468105 32 H 2.097515 2.150112 6.315033 9.560586 1.080776 33 H 3.230456 2.143937 6.154088 12.242303 3.145044 34 H 3.194364 4.962599 1.955002 8.166180 4.319775 35 H 5.088854 6.145443 3.317596 10.940949 6.150017 36 H 6.893217 8.935771 3.344482 7.700197 8.190619 37 H 6.857904 9.068040 4.065329 5.629713 8.050712 38 H 8.037424 10.262458 5.831538 3.484041 9.058706 39 H 6.591908 8.627347 4.893820 3.489341 7.429250 40 H 5.102138 7.179757 2.528531 5.643156 6.177420 41 H 4.216861 4.530042 4.953500 10.749836 4.598665 42 H 7.157479 6.272609 8.286141 14.944531 7.173637 43 H 6.738398 6.140203 7.440222 14.700198 7.020494 44 H 3.260412 3.963805 4.084834 10.963419 4.120342 45 H 2.509949 4.179080 2.754976 9.207422 3.738195 46 H 5.625043 6.938766 3.005927 9.654464 6.645540 47 H 6.629965 7.919569 3.470358 10.540744 7.734837 48 H 6.094967 6.952546 4.187801 11.337919 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546401 1.563586 0.000000 15 C 5.892458 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975873 2.527188 1.506703 2.481805 17 C 7.230677 4.806008 4.827232 3.916559 4.667313 18 C 6.670970 4.391139 4.280520 3.673818 4.351479 19 C 10.335390 8.959417 8.936866 8.923734 9.274875 20 C 7.370416 5.364972 5.292845 4.938517 5.488141 21 C 8.349582 6.398544 6.529774 6.144865 6.774788 22 C 9.219773 7.474830 7.595541 7.342150 7.890749 23 C 9.218279 7.666790 7.632430 7.541541 7.939978 24 C 8.339309 6.828876 6.607399 6.601063 6.881236 25 C 7.372578 5.635411 5.354641 5.240998 5.571237 26 C 3.312734 2.514789 1.525449 2.537097 3.000095 27 C 3.714736 3.580271 2.535294 3.621696 3.665545 28 C 4.381198 4.715812 3.805695 4.765107 4.657540 29 C 4.703033 5.072919 4.347159 5.118545 5.098353 30 C 4.386477 4.384755 3.844005 4.416998 4.641245 31 C 3.696642 3.103813 2.557418 3.121888 3.619738 32 H 3.128811 4.457660 5.221269 6.625654 7.626160 33 H 1.080463 2.866002 3.582477 4.881409 5.917503 34 H 4.338362 2.647767 1.931232 2.503913 3.102230 35 H 4.929644 2.743648 2.164489 1.092104 2.154425 36 H 8.154727 5.766975 5.886570 4.952447 5.664183 37 H 8.592954 6.547779 6.816099 6.306862 7.048657 38 H 10.053846 8.333406 8.555029 8.272103 8.869200 39 H 8.586309 7.286649 6.950394 7.077768 7.223721 40 H 6.827584 5.151495 4.641242 4.617592 4.798655 41 H 3.987659 3.823204 2.730369 3.865652 3.818624 42 H 5.533647 6.119655 5.429922 6.168925 6.062167 43 H 5.039557 5.061270 4.689257 5.087832 5.352311 44 H 2.734932 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731751 4.177414 46 H 6.054656 4.216481 2.778105 2.167474 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540446 4.933052 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254690 5.767874 10.308140 6.777413 27 C 4.880027 7.248860 6.573120 10.558000 7.394242 28 C 6.129724 8.535387 7.921595 11.895709 8.771855 29 C 6.575766 8.987854 8.559760 12.934516 9.560394 30 C 5.868087 8.212972 7.964356 12.740877 9.099211 31 C 4.528523 6.854992 6.612108 11.494070 7.768919 32 H 6.749550 7.925259 7.022370 8.811720 7.094485 33 H 5.745173 7.656545 7.228634 11.258705 8.076345 34 H 2.469005 4.220077 3.205843 7.110684 3.805759 35 H 2.119846 4.263609 4.330991 9.801678 5.703157 36 H 3.490550 1.079160 2.204015 6.596963 2.931542 37 H 4.821477 2.743571 2.723888 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779340 4.020170 2.684688 4.592767 2.146740 41 H 4.903656 7.155056 6.305179 9.805960 6.940209 42 H 7.639348 10.053362 9.635628 13.953609 10.630651 43 H 6.506934 8.764952 8.657315 13.625831 9.867034 44 H 3.398051 5.168779 5.020373 9.876415 6.134003 45 H 2.560502 3.945768 3.543687 8.122154 4.482047 46 H 2.769921 4.798400 4.201915 8.595183 5.103461 47 H 2.685976 4.466571 4.389345 9.435864 5.581479 48 H 3.436686 5.699913 5.408046 10.257098 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040924 9.082739 9.042492 7.942130 6.732813 27 C 8.717606 9.627896 9.390114 8.176954 7.091272 28 C 10.097779 11.009916 10.750478 9.516777 8.453464 29 C 10.848438 11.859610 11.726868 10.548778 9.404957 30 C 10.320836 11.430490 11.459397 10.376050 9.145170 31 C 8.966046 10.097996 10.185438 9.152708 7.891699 32 H 7.855214 8.292142 8.021465 7.269358 6.775167 33 H 9.084533 10.038685 10.092043 9.194056 8.147704 34 H 5.126737 6.014306 5.856839 4.743247 3.560513 35 H 6.797686 8.066566 8.396307 7.543767 6.170799 36 H 2.929184 4.245962 5.260075 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078493 8.709055 7.443259 6.458476 42 H 11.925493 12.926105 12.765317 11.566977 10.444338 43 H 11.040965 12.202762 12.315653 11.279296 10.015954 44 H 7.088953 8.242594 8.555243 7.784580 6.554352 45 H 5.413288 6.510784 6.810510 6.097365 4.912110 46 H 6.457240 7.444821 7.323609 6.168226 4.937917 47 H 6.777340 7.933137 8.086293 7.122043 5.809940 48 H 7.837631 8.941626 8.944126 7.835757 6.553181 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656149 5.649878 6.484452 7.252498 7.258329 33 H 3.142408 3.628106 4.034522 4.052583 3.612984 34 H 3.201414 3.615380 4.998360 5.879890 5.637553 35 H 2.759141 4.034345 4.986156 5.041293 4.089307 36 H 7.308597 8.324098 9.605185 10.027070 9.207987 37 H 8.336857 9.153576 10.518960 11.155270 10.503654 38 H 10.057960 10.648568 12.032170 12.851705 12.376187 39 H 8.168860 8.220434 9.508647 10.633645 10.601887 40 H 5.918539 6.160984 7.501517 8.502987 8.335542 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972050 4.902333 4.955999 4.024027 45 H 3.460244 4.489877 5.708540 6.125555 5.417832 46 H 3.319335 3.650763 4.733177 5.439845 5.223312 47 H 4.010574 4.727225 5.639676 5.964328 5.413313 48 H 2.673697 3.195868 3.932199 4.244267 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949143 4.921902 0.000000 35 H 2.822887 7.125385 4.809190 3.502662 0.000000 36 H 7.853015 8.730484 8.587286 5.259498 5.208006 37 H 9.127643 8.313604 9.264195 5.654062 6.806388 38 H 11.028609 9.041920 10.877355 7.036121 8.933883 39 H 9.453489 7.321832 9.464089 5.025929 8.083235 40 H 7.140022 6.421528 7.561745 2.777098 5.630786 41 H 3.363076 5.298585 4.172511 3.177009 4.518751 42 H 3.383904 8.037430 4.816955 6.932151 6.048093 43 H 2.131886 8.047862 4.133094 6.555889 4.557088 44 H 2.787656 5.156052 2.701673 3.637425 2.575939 45 H 4.093572 4.586327 3.795190 2.552127 3.022853 46 H 4.244916 7.387757 6.231216 2.675510 3.059592 47 H 4.434740 8.578295 6.847062 3.910605 2.518630 48 H 3.076739 7.890719 5.746376 3.774048 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710015 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829826 10.121390 7.384044 5.482515 42 H 11.088492 12.237662 13.923292 11.611197 9.522262 43 H 9.710554 11.139576 13.116409 11.558338 9.249063 44 H 6.064554 7.097569 9.047577 8.299474 6.114802 45 H 4.854260 5.511637 7.327055 6.669274 4.602876 46 H 5.806710 6.889485 8.470124 6.394068 4.056521 47 H 5.354204 6.961428 8.863232 7.540268 5.150428 48 H 6.693287 8.112030 9.929961 8.103289 5.716643 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461784 5.954652 4.498834 0.000000 45 H 4.572736 7.183111 6.061516 1.771511 0.000000 46 H 3.491736 6.394773 6.057138 4.763914 4.402876 47 H 4.895608 6.878810 5.992308 4.923305 4.823440 48 H 3.557412 5.140404 4.555967 4.423723 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4981697626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000043 0.000009 -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 3.55D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2387 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1408. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000320 -0.000000679 -0.000000577 2 9 0.000000128 0.000000090 -0.000000066 3 9 0.000000711 0.000000805 0.000000308 4 8 0.000000222 0.000000039 0.000000121 5 7 -0.000000197 0.000000271 0.000000532 6 7 -0.000000469 0.000000324 0.000000602 7 7 -0.000000056 0.000000414 0.000000731 8 7 -0.000000115 0.000000059 -0.000000223 9 7 -0.000000264 -0.000000291 0.000000030 10 6 -0.000000400 0.000000137 0.000000700 11 6 -0.000000507 -0.000000076 0.000000550 12 6 -0.000000042 -0.000000029 0.000000151 13 6 -0.000000181 0.000000218 0.000000002 14 6 0.000000237 0.000000149 -0.000000260 15 6 0.000000340 0.000000024 -0.000000352 16 6 0.000000391 -0.000000373 -0.000000230 17 6 -0.000000174 -0.000000647 -0.000000523 18 6 -0.000000110 -0.000000415 -0.000000345 19 6 -0.000000695 -0.000000363 -0.000000287 20 6 -0.000000229 -0.000000406 -0.000000335 21 6 -0.000000380 -0.000000654 -0.000000266 22 6 -0.000000269 -0.000000596 -0.000000275 23 6 -0.000000186 -0.000000365 -0.000000106 24 6 -0.000000179 -0.000000196 0.000000043 25 6 -0.000000047 -0.000000206 -0.000000139 26 6 0.000000299 0.000000229 0.000000091 27 6 0.000000357 0.000000441 0.000000245 28 6 0.000000370 0.000000691 0.000000352 29 6 0.000000572 0.000000607 0.000000170 30 6 0.000000355 0.000000421 0.000000165 31 6 0.000000217 0.000000251 0.000000069 32 1 -0.000000441 0.000000337 0.000000868 33 1 -0.000000148 0.000000345 0.000000476 34 1 0.000000101 0.000000136 -0.000000020 35 1 0.000000127 -0.000000103 -0.000000270 36 1 -0.000000318 -0.000000742 -0.000000590 37 1 -0.000000469 -0.000000713 -0.000000361 38 1 -0.000000568 -0.000000669 -0.000000299 39 1 -0.000000060 -0.000000021 -0.000000032 40 1 0.000000054 -0.000000088 -0.000000122 41 1 0.000000377 0.000000513 0.000000214 42 1 0.000000594 0.000000754 0.000000285 43 1 0.000000351 0.000000393 0.000000090 44 1 -0.000000174 -0.000000047 0.000000090 45 1 -0.000000297 -0.000000177 0.000000057 46 1 0.000000491 0.000000123 -0.000000331 47 1 0.000000476 -0.000000075 -0.000000571 48 1 0.000000526 0.000000158 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000371 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 0.000000102 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= 4.59D-11 DEPred=-1.74D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.30057848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29884 0.70116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 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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 0.000022 0.000004 NO Predicted change in Energy=-5.005491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928283 6.666315 2 9 0 -2.012123 10.806871 2.820634 3 9 0 2.347920 9.408346 -0.072982 4 8 0 1.087457 8.426222 4.446918 5 7 0 1.127610 11.186075 5.097254 6 7 0 2.117641 10.906754 5.974741 7 7 0 2.737441 12.579367 4.591095 8 7 0 -0.487013 7.382616 6.488844 9 7 0 3.761070 4.252782 12.000357 10 6 0 3.055616 11.765432 5.631108 11 6 0 1.519813 12.182360 4.282822 12 6 0 -0.105033 10.428598 5.106128 13 6 0 -0.056472 9.192655 4.168623 14 6 0 -1.346579 8.331815 4.367059 15 6 0 -1.353534 7.107231 3.441433 16 6 0 -1.470723 7.876731 5.798017 17 6 0 -2.190357 7.236010 8.031302 18 6 0 -0.870745 7.018997 7.765151 19 6 0 2.981805 4.724010 11.286733 20 6 0 0.123780 6.437851 8.684454 21 6 0 -0.112255 6.381124 10.061845 22 6 0 0.818499 5.818558 10.917107 23 6 0 2.013409 5.306771 10.403154 24 6 0 2.264232 5.366835 9.030213 25 6 0 1.324736 5.928580 8.182374 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951940 28 6 0 1.265853 9.754697 0.644580 29 6 0 0.293958 10.539145 0.050133 30 6 0 -0.818775 10.888939 0.804417 31 6 0 -0.913280 10.444064 2.109439 32 1 0 4.001397 11.812063 6.152069 33 1 0 0.892608 12.581563 3.498825 34 1 0 0.947410 8.008158 5.317032 35 1 0 -2.208153 8.960412 4.132009 36 1 0 -2.740280 7.011976 8.932402 37 1 0 -1.024515 6.795756 10.475517 38 1 0 0.629835 5.780405 11.983604 39 1 0 3.192060 4.971365 8.633554 40 1 0 1.514448 5.970917 7.117129 41 1 0 1.950687 8.702577 2.383671 42 1 0 0.410660 10.865265 -0.976104 43 1 0 -1.614032 11.500581 0.395480 44 1 0 -0.926981 11.085917 4.822156 45 1 0 -0.255365 10.104995 6.135539 46 1 0 -0.463344 6.500797 3.615254 47 1 0 -2.237220 6.493057 3.627215 48 1 0 -1.365149 7.414048 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794041 0.000000 5 N 5.467672 3.896757 5.601858 2.835725 0.000000 6 N 5.938917 5.197433 6.234838 3.090074 1.352097 7 N 7.652163 5.369789 5.653380 4.471224 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360027 9 N 9.344391 12.670957 13.203876 9.034392 10.132053 10 C 7.221310 5.873634 6.212353 4.052934 2.082753 11 C 6.630940 4.062577 5.230100 3.784499 1.345253 12 C 4.112746 3.000595 5.820745 2.422003 1.446810 13 C 4.043140 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701181 3.808736 5.598840 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265461 17 C 1.719293 6.319327 9.539101 5.000849 5.934692 18 C 2.540948 6.332376 8.803700 4.101891 5.336257 19 C 8.190420 11.559210 12.303981 8.004873 9.138160 20 C 3.986013 7.618058 9.511222 4.779017 6.035007 21 C 4.702219 8.696659 10.859617 6.095010 7.019401 22 C 6.074579 9.922125 11.662237 6.981088 7.923161 23 C 6.760693 10.195617 11.255409 6.787128 7.968904 24 C 6.291610 9.297315 9.960371 5.634824 7.115028 25 C 4.977279 7.980013 9.017017 4.499794 6.099023 26 C 5.267773 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648571 3.661854 28 C 7.587516 4.072764 1.343772 4.031680 4.679130 29 C 7.827367 3.614604 2.347897 4.942246 5.156251 30 C 6.911642 2.344343 3.604156 4.792339 4.722834 31 C 5.598158 1.358265 4.058460 3.679462 3.693623 32 H 7.999961 6.947754 6.874816 4.781475 3.124604 33 H 6.828902 3.470870 4.994502 4.266580 2.134850 34 H 4.147481 4.777409 5.742317 0.975443 3.190601 35 H 2.841473 2.273224 6.216141 3.353442 4.124632 36 H 2.455448 7.230847 10.617406 6.063928 6.862363 37 H 4.426255 8.698371 11.378480 6.592637 7.268581 38 H 6.772886 10.779857 12.707283 8.000712 8.768744 39 H 7.115425 9.743033 9.808320 5.821796 7.442445 40 H 4.917059 7.367702 8.013009 3.652516 5.606016 41 H 6.571878 4.508087 2.586707 2.253558 3.769449 42 H 8.859229 4.504276 2.586739 5.984660 6.123938 43 H 7.343924 2.553641 4.504882 5.758809 5.451806 44 H 4.190513 2.293794 6.123856 3.357491 2.075345 45 H 3.522617 3.816730 6.768172 2.733660 2.039458 46 H 4.200986 4.644611 5.473585 2.608430 5.165200 47 H 3.440686 4.394342 6.573727 3.932241 5.958819 48 H 4.593710 3.480176 4.883788 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403497 0.000000 9 N 9.126020 11.192721 7.630127 0.000000 10 C 1.317273 1.358438 5.700439 9.874457 0.000000 11 C 2.201627 1.317294 5.650790 11.289897 2.085760 12 C 2.433803 3.601489 3.366870 10.030844 3.471660 13 C 3.305596 4.410698 2.974059 10.015589 4.294547 14 C 4.606058 5.896703 2.478266 10.049568 5.724235 15 C 5.736121 6.928353 3.180159 10.371221 6.777471 16 C 4.699853 6.424958 1.299644 8.886713 5.969723 17 C 6.021848 8.041747 2.302619 7.750646 7.334632 18 C 5.220218 7.349242 1.381459 6.858762 6.519133 19 C 8.196972 10.324627 6.490040 1.156965 9.031786 20 C 5.593668 7.829753 2.467054 5.385129 6.804535 21 C 6.492934 8.744604 3.729581 4.826003 7.658826 22 C 7.211414 9.455650 4.874439 3.504826 8.265095 23 C 7.140133 9.337821 5.087540 2.591577 8.097710 24 C 6.328356 8.482353 4.253384 3.507619 7.288500 25 C 5.503141 7.689343 2.874839 4.829183 6.601041 26 C 4.050946 4.386442 4.434769 11.359021 4.682197 27 C 4.430522 4.484118 5.200334 11.544813 4.808415 28 C 5.519365 5.071421 6.546352 12.862769 5.666724 29 C 6.209825 5.545579 7.213223 13.940841 6.346480 30 C 5.946016 5.462889 6.687083 13.797197 6.251087 31 C 4.933672 4.903661 5.360350 12.570273 5.468116 32 H 2.097515 2.150111 6.315002 9.560489 1.080776 33 H 3.230456 2.143937 6.154073 12.242250 3.145044 34 H 3.194351 4.962575 1.954998 8.166171 4.319755 35 H 5.088851 6.145446 3.317594 10.940946 6.150016 36 H 6.893217 8.935783 3.344482 7.700198 8.190622 37 H 6.857874 9.068016 4.065327 5.629714 8.050680 38 H 8.037378 10.262411 5.831537 3.484041 9.058651 39 H 6.591851 8.627273 4.893822 3.489340 7.429175 40 H 5.102096 7.179706 2.528534 5.643155 6.177367 41 H 4.216876 4.530033 4.953496 10.749828 4.598672 42 H 7.157496 6.272619 8.286140 14.944521 7.173656 43 H 6.738410 6.140218 7.440221 14.700186 7.020510 44 H 3.260410 3.963808 4.084832 10.963399 4.120343 45 H 2.509946 4.179081 2.754965 9.207401 3.738194 46 H 5.625043 6.938753 3.005941 9.654490 6.645534 47 H 6.629963 7.919564 3.470369 10.540769 7.734833 48 H 6.094972 6.952544 4.187810 11.337939 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975877 2.527189 1.506703 2.481804 17 C 7.230689 4.806021 4.827237 3.916559 4.667307 18 C 6.670960 4.391138 4.280519 3.673819 4.351484 19 C 10.335336 8.959395 8.936856 8.923736 9.274893 20 C 7.370391 5.364963 5.292841 4.938518 5.488151 21 C 8.349557 6.398533 6.529769 6.144864 6.774797 22 C 9.219738 7.474814 7.595534 7.342149 7.890761 23 C 9.218233 7.666771 7.632422 7.541542 7.939995 24 C 8.339260 6.828857 6.607391 6.601066 6.881255 25 C 7.372539 5.635396 5.354635 5.241001 5.571254 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580272 2.535294 3.621695 3.665542 28 C 4.381192 4.715812 3.805695 4.765107 4.657537 29 C 4.703034 5.072918 4.347159 5.118546 5.098350 30 C 4.386484 4.384754 3.844005 4.416999 4.641243 31 C 3.696648 3.103812 2.557417 3.121889 3.619736 32 H 3.128812 4.457660 5.221270 6.625650 7.626158 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338341 2.647763 1.931232 2.503915 3.102239 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154745 5.766992 5.886575 4.952447 5.664175 37 H 8.592939 6.547773 6.816095 6.306859 7.048660 38 H 10.053812 8.333390 8.555021 8.272102 8.869211 39 H 8.586252 7.286627 6.950385 7.077771 7.223743 40 H 6.827544 5.151482 4.641236 4.617598 4.798675 41 H 3.987645 3.823205 2.730369 3.865650 3.818621 42 H 5.533648 6.119654 5.429922 6.168926 6.062164 43 H 5.039567 5.061268 4.689256 5.087833 5.352309 44 H 2.734936 1.090096 2.183881 2.822809 4.233000 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254694 5.767874 10.308130 6.777410 27 C 4.880026 7.248861 6.573118 10.557992 7.394239 28 C 6.129724 8.535388 7.921593 11.895702 8.771851 29 C 6.575767 8.987858 8.559759 12.934507 9.560391 30 C 5.868089 8.212978 7.964357 12.740868 9.099208 31 C 4.528526 6.854999 6.612108 11.494060 7.768916 32 H 6.749539 7.925251 7.022342 8.811631 7.094438 33 H 5.745177 7.656564 7.228630 11.258658 8.076326 34 H 2.469005 4.220078 3.205841 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821475 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684688 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805953 6.940205 42 H 7.639349 10.053365 9.635628 13.953600 10.630648 43 H 6.506937 8.764959 8.657316 13.625822 9.867032 44 H 3.398063 5.168803 5.020380 9.876397 6.134000 45 H 2.560503 3.945781 3.543686 8.122134 4.482038 46 H 2.769921 4.798395 4.201923 8.595208 5.103476 47 H 2.685974 4.466560 4.389349 9.435887 5.581491 48 H 3.436685 5.699908 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040920 9.082733 9.042484 7.942123 6.732808 27 C 8.717602 9.627890 9.390107 8.176948 7.091266 28 C 10.097775 11.009910 10.750471 9.516771 8.453460 29 C 10.848434 11.859604 11.726861 10.548772 9.404954 30 C 10.320831 11.430483 11.459390 10.376044 9.145166 31 C 8.966041 10.097989 10.185430 9.152701 7.891695 32 H 7.855163 8.292077 8.021386 7.269279 6.775104 33 H 9.084516 10.038657 10.092003 9.194014 8.147671 34 H 5.126733 6.014300 5.856831 4.743239 3.560506 35 H 6.797682 8.066562 8.396305 7.543767 6.170800 36 H 2.929186 4.245964 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078488 8.709048 7.443252 6.458470 42 H 11.925489 12.926100 12.765311 11.566972 10.444334 43 H 11.040960 12.202755 12.315646 11.279290 10.015951 44 H 7.088949 8.242584 8.555229 7.784566 6.554343 45 H 5.413278 6.510769 6.810493 6.097349 4.912097 46 H 6.457254 7.444839 7.323632 6.168251 4.937940 47 H 6.777350 7.933151 8.086313 7.122066 5.809960 48 H 7.837639 8.941637 8.944143 7.835777 6.553198 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656160 5.649892 6.484472 7.252519 7.258347 33 H 3.142398 3.628085 4.034501 4.052571 3.612983 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308602 8.324100 9.605186 10.027074 9.207994 37 H 8.336853 9.153572 10.518957 11.155266 10.503650 38 H 10.057953 10.648562 12.032164 12.851698 12.376179 39 H 8.168853 8.220426 9.508640 10.633638 10.601880 40 H 5.918535 6.160979 7.501512 8.502984 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955992 4.024021 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439838 5.223306 47 H 4.010573 4.727223 5.639675 5.964328 5.413313 48 H 2.673696 3.195868 3.932198 4.244265 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949123 4.921881 0.000000 35 H 2.822891 7.125382 4.809198 3.502663 0.000000 36 H 7.853023 8.730481 8.587312 5.259499 5.208006 37 H 9.127639 8.313564 9.264187 5.654059 6.806382 38 H 11.028601 9.041854 10.877328 7.036115 8.933877 39 H 9.453482 7.321745 9.464039 5.025921 8.083236 40 H 7.140019 6.421468 7.561710 2.777091 5.630789 41 H 3.363077 5.298597 4.172485 3.177009 4.518751 42 H 3.383904 8.037454 4.816943 6.932151 6.048096 43 H 2.131886 8.047880 4.133101 6.555889 4.557092 44 H 2.787651 5.156052 2.701679 3.637423 2.575942 45 H 4.093569 4.586325 3.795193 2.552127 3.022844 46 H 4.244912 7.387752 6.231202 2.675520 3.059591 47 H 4.434740 8.578290 6.847059 3.910611 2.518631 48 H 3.076737 7.890723 5.746369 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317715 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280610 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829823 10.121386 7.384036 5.482509 42 H 11.088496 12.237658 13.923285 11.611191 9.522259 43 H 9.710563 11.139572 13.116401 11.558332 9.249062 44 H 6.064582 7.097569 9.047567 8.299457 6.114794 45 H 4.854277 5.511630 7.327040 6.669256 4.602865 46 H 5.806703 6.889494 8.470141 6.394096 4.056546 47 H 5.354190 6.961431 8.863245 7.540295 5.150451 48 H 6.693279 8.112033 9.929971 8.103313 5.716663 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498828 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763916 4.402878 47 H 4.895605 6.878810 5.992310 4.923309 4.823437 48 H 3.557413 5.140402 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988300282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000030 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000077 -0.000000463 -0.000000486 2 9 0.000000088 0.000000046 -0.000000070 3 9 0.000000647 0.000000849 0.000000366 4 8 0.000000193 0.000000172 0.000000063 5 7 -0.000000299 0.000000314 0.000000275 6 7 -0.000000148 -0.000000018 0.000000687 7 7 -0.000000559 0.000000363 0.000000768 8 7 -0.000000016 -0.000000229 -0.000000319 9 7 -0.000000390 -0.000000405 -0.000000016 10 6 -0.000000368 0.000000291 0.000000684 11 6 -0.000000117 0.000000325 0.000000495 12 6 -0.000000243 -0.000000098 0.000000139 13 6 0.000000056 0.000000096 0.000000080 14 6 0.000000176 -0.000000051 -0.000000233 15 6 0.000000388 0.000000037 -0.000000395 16 6 -0.000000002 -0.000000230 -0.000000350 17 6 -0.000000196 -0.000000537 -0.000000505 18 6 -0.000000187 -0.000000422 -0.000000203 19 6 -0.000000421 -0.000000313 -0.000000143 20 6 -0.000000197 -0.000000373 -0.000000311 21 6 -0.000000374 -0.000000584 -0.000000261 22 6 -0.000000427 -0.000000568 -0.000000254 23 6 -0.000000267 -0.000000410 -0.000000120 24 6 -0.000000147 -0.000000200 -0.000000085 25 6 -0.000000028 -0.000000213 -0.000000157 26 6 0.000000268 0.000000277 0.000000111 27 6 0.000000414 0.000000479 0.000000200 28 6 0.000000483 0.000000670 0.000000266 29 6 0.000000500 0.000000604 0.000000212 30 6 0.000000362 0.000000397 0.000000121 31 6 0.000000213 0.000000285 0.000000020 32 1 -0.000000453 0.000000315 0.000000873 33 1 -0.000000141 0.000000261 0.000000612 34 1 0.000000084 0.000000101 0.000000011 35 1 0.000000125 -0.000000128 -0.000000270 36 1 -0.000000295 -0.000000717 -0.000000587 37 1 -0.000000470 -0.000000718 -0.000000366 38 1 -0.000000575 -0.000000704 -0.000000277 39 1 -0.000000035 -0.000000058 -0.000000037 40 1 0.000000068 -0.000000068 -0.000000140 41 1 0.000000396 0.000000533 0.000000247 42 1 0.000000595 0.000000737 0.000000287 43 1 0.000000344 0.000000354 0.000000085 44 1 -0.000000176 -0.000000066 0.000000124 45 1 -0.000000276 -0.000000139 0.000000125 46 1 0.000000479 0.000000124 -0.000000332 47 1 0.000000477 -0.000000068 -0.000000575 48 1 0.000000529 0.000000150 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000362 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 0.000000038 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= 9.55D-12 DEPred=-5.01D-11 R=-1.91D-01 Trust test=-1.91D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.79944922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 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-0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000019 0.000004 NO Predicted change in Energy=-5.757010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973632 7.928310 6.666325 2 9 0 -2.012123 10.806862 2.820629 3 9 0 2.347930 9.408349 -0.072978 4 8 0 1.087464 8.426228 4.446923 5 7 0 1.127603 11.186089 5.097246 6 7 0 2.117643 10.906775 5.974725 7 7 0 2.737415 12.579401 4.591082 8 7 0 -0.487010 7.382613 6.488846 9 7 0 3.761053 4.252738 12.000351 10 6 0 3.055606 11.765464 5.631089 11 6 0 1.519790 12.182382 4.282815 12 6 0 -0.105033 10.428601 5.106128 13 6 0 -0.056467 9.192656 4.168625 14 6 0 -1.346572 8.331813 4.367061 15 6 0 -1.353521 7.107225 3.441440 16 6 0 -1.470717 7.876736 5.798021 17 6 0 -2.190349 7.236034 8.031313 18 6 0 -0.870741 7.019004 7.765157 19 6 0 2.981792 4.723976 11.286729 20 6 0 0.123780 6.437849 8.684458 21 6 0 -0.112249 6.381129 10.061850 22 6 0 0.818500 5.818552 10.917109 23 6 0 2.013401 5.306748 10.403152 24 6 0 2.264219 5.366805 9.030210 25 6 0 1.324727 5.928559 8.182374 26 6 0 0.058021 9.654068 2.719148 27 6 0 1.168255 9.311371 1.951944 28 6 0 1.265860 9.754696 0.644582 29 6 0 0.293962 10.539138 0.050132 30 6 0 -0.818774 10.888929 0.804413 31 6 0 -0.913278 10.444057 2.109437 32 1 0 4.001390 11.812104 6.152043 33 1 0 0.892574 12.581581 3.498825 34 1 0 0.947415 8.008161 5.317035 35 1 0 -2.208148 8.960405 4.132006 36 1 0 -2.740271 7.012010 8.932415 37 1 0 -1.024503 6.795775 10.475524 38 1 0 0.629840 5.780405 11.983607 39 1 0 3.192040 4.971320 8.633548 40 1 0 1.514435 5.970891 7.117128 41 1 0 1.950696 8.702584 2.383677 42 1 0 0.410664 10.865256 -0.976106 43 1 0 -1.614033 11.500565 0.395474 44 1 0 -0.926988 11.085913 4.822158 45 1 0 -0.255359 10.105000 6.135540 46 1 0 -0.463329 6.500794 3.615267 47 1 0 -2.237205 6.493049 3.627222 48 1 0 -1.365132 7.414037 2.394263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898973 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654693 4.233165 4.794042 0.000000 5 N 5.467656 3.896752 5.601854 2.835730 0.000000 6 N 5.938909 5.197429 6.234823 3.090074 1.352097 7 N 7.652146 5.369778 5.653382 4.471238 2.188382 8 N 2.551974 5.244737 7.429537 2.781646 4.360041 9 N 9.344391 12.670967 13.203882 9.034399 10.132092 10 C 7.221300 5.873626 6.212341 4.052941 2.082753 11 C 6.630919 4.062567 5.230106 3.784512 1.345254 12 C 4.112728 3.000596 5.820745 2.422003 1.446810 13 C 4.043134 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993372 5.875561 2.437175 3.847285 15 C 3.701192 3.808737 5.598843 2.951130 5.053197 16 C 1.736481 4.212317 7.169137 2.944775 4.265462 17 C 1.719293 6.319320 9.539101 5.000847 5.934686 18 C 2.540948 6.332375 8.803702 4.101893 5.336265 19 C 8.190419 11.559219 12.303986 8.004880 9.138196 20 C 3.986013 7.618060 9.511224 4.779021 6.035026 21 C 4.702219 8.696661 10.859617 6.095010 7.019414 22 C 6.074579 9.922129 11.662238 6.981090 7.923181 23 C 6.760692 10.195624 11.255413 6.787133 7.968935 24 C 6.291609 9.297323 9.960378 5.634833 7.115067 25 C 4.977278 7.980019 9.017023 4.499804 6.099057 26 C 5.267768 2.371651 3.619395 2.356385 3.024309 27 C 6.426000 3.620209 2.345494 2.648571 3.661850 28 C 7.587514 4.072764 1.343772 4.031680 4.679125 29 C 7.827362 3.614604 2.347897 4.942246 5.156244 30 C 6.911634 2.344343 3.604156 4.792339 4.722827 31 C 5.598149 1.358265 4.058460 3.679462 3.693617 32 H 7.999955 6.947746 6.874799 4.781481 3.124603 33 H 6.828876 3.470857 4.994521 4.266595 2.134850 34 H 4.147478 4.777409 5.742317 0.975443 3.190612 35 H 2.841472 2.273221 6.216139 3.353442 4.124632 36 H 2.455448 7.230838 10.617407 6.063927 6.862354 37 H 4.426256 8.698370 11.378477 6.592633 7.268583 38 H 6.772886 10.779861 12.707283 8.000713 8.768760 39 H 7.115424 9.743043 9.808330 5.821809 7.442492 40 H 4.917058 7.367709 8.013018 3.652531 5.606056 41 H 6.571878 4.508087 2.586707 2.253558 3.769447 42 H 8.859225 4.504276 2.586739 5.984660 6.123931 43 H 7.343916 2.553641 4.504882 5.758809 5.451800 44 H 4.190485 2.293797 6.123860 3.357491 2.075344 45 H 3.522601 3.816735 6.768170 2.733656 2.039459 46 H 4.200997 4.644613 5.473591 2.608430 5.165202 47 H 3.440705 4.394341 6.573729 3.932241 5.958819 48 H 4.593720 3.480178 4.883788 3.354574 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412285 6.403518 0.000000 9 N 9.126071 11.192785 7.630127 0.000000 10 C 1.317273 1.358438 5.700462 9.874524 0.000000 11 C 2.201627 1.317294 5.650806 11.289946 2.085760 12 C 2.433804 3.601489 3.366877 10.030864 3.471661 13 C 3.305594 4.410702 2.974063 10.015597 4.294548 14 C 4.606061 5.896706 2.478266 10.049567 5.724238 15 C 5.736121 6.928358 3.180151 10.371206 6.777474 16 C 4.699860 6.424962 1.299645 8.886713 5.969730 17 C 6.021851 8.041743 2.302619 7.750646 7.334635 18 C 5.220234 7.349256 1.381459 6.858762 6.519151 19 C 8.197021 10.324685 6.490040 1.156965 9.031848 20 C 5.593696 7.829782 2.467054 5.385128 6.804568 21 C 6.492956 8.744625 3.729581 4.826003 7.658852 22 C 7.211445 9.455682 4.874439 3.504826 8.265132 23 C 7.140177 9.337871 5.087540 2.591576 8.097765 24 C 6.328408 8.482413 4.253384 3.507619 7.288564 25 C 5.503186 7.689393 2.874839 4.829183 6.601095 26 C 4.050938 4.386441 4.434771 11.359029 4.682191 27 C 4.430510 4.484120 5.200336 11.544820 4.808407 28 C 5.519351 5.071419 6.546354 12.862776 5.666712 29 C 6.209812 5.545572 7.213224 13.940849 6.346466 30 C 5.946006 5.462878 6.687084 13.797205 6.251075 31 C 4.933664 4.903653 5.360352 12.570282 5.468106 32 H 2.097515 2.150112 6.315027 9.560569 1.080776 33 H 3.230456 2.143937 6.154084 12.242293 3.145044 34 H 3.194362 4.962595 1.955001 8.166178 4.319772 35 H 5.088854 6.145443 3.317595 10.940948 6.150017 36 H 6.893218 8.935774 3.344482 7.700196 8.190621 37 H 6.857886 9.068022 4.065327 5.629713 8.050693 38 H 8.037405 10.262438 5.831537 3.484041 9.058684 39 H 6.591911 8.627347 4.893822 3.489340 7.429251 40 H 5.102146 7.179764 2.528533 5.643156 6.177427 41 H 4.216864 4.530041 4.953499 10.749834 4.598667 42 H 7.157482 6.272611 8.286141 14.944529 7.173640 43 H 6.738400 6.140205 7.440222 14.700195 7.020496 44 H 3.260411 3.963805 4.084834 10.963415 4.120342 45 H 2.509948 4.179080 2.754974 9.207418 3.738195 46 H 5.625044 6.938764 3.005931 9.654470 6.645539 47 H 6.629966 7.919568 3.470360 10.540749 7.734837 48 H 6.094968 6.952546 4.187803 11.337923 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975874 2.527188 1.506703 2.481805 17 C 7.230680 4.806011 4.827233 3.916559 4.667312 18 C 6.670968 4.391139 4.280520 3.673818 4.351481 19 C 10.335380 8.959413 8.936864 8.923734 9.274878 20 C 7.370411 5.364970 5.292844 4.938517 5.488143 21 C 8.349571 6.398536 6.529770 6.144863 6.774791 22 C 9.219761 7.474822 7.595537 7.342149 7.890752 23 C 9.218271 7.666786 7.632429 7.541541 7.939982 24 C 8.339306 6.828877 6.607400 6.601064 6.881239 25 C 7.372578 5.635413 5.354644 5.241000 5.571240 26 C 3.312732 2.514789 1.525449 2.537097 3.000094 27 C 3.714733 3.580271 2.535294 3.621696 3.665544 28 C 4.381196 4.715812 3.805695 4.765107 4.657539 29 C 4.703032 5.072919 4.347159 5.118545 5.098352 30 C 4.386477 4.384755 3.844005 4.416998 4.641244 31 C 3.696642 3.103813 2.557418 3.121888 3.619737 32 H 3.128811 4.457660 5.221270 6.625654 7.626160 33 H 1.080463 2.866002 3.582475 4.881408 5.917500 34 H 4.338358 2.647766 1.931232 2.503913 3.102232 35 H 4.929645 2.743648 2.164489 1.092104 2.154425 36 H 8.154731 5.766979 5.886571 4.952448 5.664181 37 H 8.592939 6.547769 6.816092 6.306859 7.048659 38 H 10.053831 8.333396 8.555023 8.272101 8.869204 39 H 8.586310 7.286652 6.950397 7.077770 7.223724 40 H 6.827590 5.151503 4.641248 4.617595 4.798657 41 H 3.987656 3.823204 2.730369 3.865651 3.818623 42 H 5.533646 6.119655 5.429922 6.168925 6.062166 43 H 5.039558 5.061270 4.689257 5.087832 5.352310 44 H 2.734933 1.090096 2.183880 2.822806 4.232998 45 H 3.301403 1.089498 2.177311 2.731750 4.177414 46 H 6.054653 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397762 26 C 3.869808 6.254691 5.767874 10.308137 6.777412 27 C 4.880027 7.248861 6.573120 10.557999 7.394241 28 C 6.129724 8.535387 7.921594 11.895707 8.771854 29 C 6.575766 8.987855 8.559759 12.934514 9.560393 30 C 5.868088 8.212974 7.964356 12.740875 9.099210 31 C 4.528524 6.854994 6.612108 11.494068 7.768919 32 H 6.749549 7.925258 7.022365 8.811705 7.094477 33 H 5.745173 7.656549 7.228633 11.258696 8.076341 34 H 2.469005 4.220077 3.205842 7.110682 3.805757 35 H 2.119847 4.263610 4.330991 9.801677 5.703157 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821475 2.743574 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870411 4.631771 2.672967 3.401105 40 H 3.779342 4.020168 2.684688 4.592767 2.146740 41 H 4.903656 7.155055 6.305178 9.805958 6.940208 42 H 7.639348 10.053363 9.635628 13.953607 10.630650 43 H 6.506935 8.764954 8.657315 13.625829 9.867034 44 H 3.398054 5.168784 5.020374 9.876411 6.134002 45 H 2.560503 3.945771 3.543687 8.122150 4.482045 46 H 2.769921 4.798399 4.201917 8.595189 5.103465 47 H 2.685976 4.466569 4.389346 9.435868 5.581482 48 H 3.436685 5.699912 5.408047 10.257101 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082735 9.042490 7.942131 6.732815 27 C 8.717603 9.627892 9.390112 8.176956 7.091274 28 C 10.097776 11.009912 10.750476 9.516778 8.453466 29 C 10.848435 11.859606 11.726866 10.548779 9.404959 30 C 10.320832 11.430486 11.459396 10.376051 9.145172 31 C 8.966042 10.097992 10.185436 9.152709 7.891701 32 H 7.855196 8.292123 8.021451 7.269353 6.775165 33 H 9.084524 10.038674 10.092035 9.194054 8.147704 34 H 5.126733 6.014302 5.856837 4.743248 3.560516 35 H 6.797684 8.066564 8.396306 7.543768 6.170800 36 H 2.929186 4.245963 5.260074 5.268888 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078489 8.709053 7.443260 6.458478 42 H 11.925490 12.926102 12.765316 11.566979 10.444340 43 H 11.040961 12.202758 12.315652 11.279297 10.015956 44 H 7.088947 8.242588 8.555240 7.784582 6.554355 45 H 5.413280 6.510776 6.810507 6.097367 4.912113 46 H 6.457244 7.444826 7.323614 6.168230 4.937921 47 H 6.777345 7.933142 8.086297 7.122046 5.809942 48 H 7.837634 8.941629 8.944130 7.835761 6.553183 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656152 5.649881 6.484457 7.252502 7.258332 33 H 3.142405 3.628101 4.034516 4.052579 3.612983 34 H 3.201414 3.615380 4.998361 5.879890 5.637553 35 H 2.759141 4.034346 4.986156 5.041294 4.089308 36 H 7.308598 8.324099 9.605185 10.027071 9.207989 37 H 8.336851 9.153570 10.518954 11.155264 10.503648 38 H 10.057954 10.648562 12.032165 12.851699 12.376182 39 H 8.168864 8.220437 9.508650 10.633648 10.601890 40 H 5.918545 6.160989 7.501521 8.502992 8.335547 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728200 3.972049 4.902332 4.955997 4.024026 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319333 3.650761 4.733175 5.439843 5.223310 47 H 4.010574 4.727225 5.639676 5.964328 5.413312 48 H 2.673696 3.195868 3.932199 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509085 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949140 4.921897 0.000000 35 H 2.822888 7.125384 4.809190 3.502662 0.000000 36 H 7.853018 8.730485 8.587292 5.259498 5.208006 37 H 9.127637 8.313582 9.264182 5.654056 6.806384 38 H 11.028604 9.041895 10.877341 7.036116 8.933880 39 H 9.453492 7.321833 9.464090 5.025932 8.083236 40 H 7.140027 6.421535 7.561750 2.777106 5.630788 41 H 3.363077 5.298588 4.172504 3.177009 4.518751 42 H 3.383904 8.037434 4.816951 6.932151 6.048094 43 H 2.131886 8.047865 4.133094 6.555889 4.557089 44 H 2.787655 5.156051 2.701674 3.637424 2.575939 45 H 4.093571 4.586326 3.795191 2.552127 3.022851 46 H 4.244915 7.387758 6.231212 2.675513 3.059592 47 H 4.434740 8.578295 6.847060 3.910606 2.518630 48 H 3.076738 7.890720 5.746373 3.774050 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317715 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741489 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829820 10.121385 7.384047 5.482521 42 H 11.088493 12.237656 13.923286 11.611201 9.522266 43 H 9.710557 11.139570 13.116403 11.558341 9.249068 44 H 6.064561 7.097560 9.047568 8.299478 6.114810 45 H 4.854264 5.511626 7.327045 6.669278 4.602885 46 H 5.806709 6.889489 8.470129 6.394072 4.056523 47 H 5.354202 6.961433 8.863238 7.540270 5.150428 48 H 6.693285 8.112032 9.929964 8.103293 5.716645 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954651 4.498833 0.000000 45 H 4.572737 7.183111 6.061515 1.771511 0.000000 46 H 3.491735 6.394771 6.057137 4.763915 4.402877 47 H 4.895607 6.878810 5.992308 4.923306 4.823439 48 H 3.557412 5.140403 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724184 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4982741332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000017 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3096 1630. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000307 -0.000000602 -0.000000547 2 9 0.000000121 0.000000077 -0.000000065 3 9 0.000000698 0.000000810 0.000000314 4 8 0.000000250 0.000000109 0.000000110 5 7 -0.000000335 0.000000187 0.000000480 6 7 -0.000000352 0.000000263 0.000000495 7 7 -0.000000039 0.000000277 0.000000666 8 7 -0.000000117 -0.000000033 -0.000000225 9 7 -0.000000417 -0.000000248 -0.000000087 10 6 -0.000000383 0.000000301 0.000000806 11 6 -0.000000476 0.000000057 0.000000691 12 6 -0.000000056 -0.000000016 0.000000094 13 6 -0.000000127 0.000000173 0.000000056 14 6 0.000000240 0.000000117 -0.000000258 15 6 0.000000318 0.000000017 -0.000000363 16 6 0.000000279 -0.000000361 -0.000000208 17 6 -0.000000139 -0.000000609 -0.000000555 18 6 -0.000000092 -0.000000437 -0.000000322 19 6 -0.000000193 -0.000000599 0.000000132 20 6 -0.000000230 -0.000000388 -0.000000325 21 6 -0.000000412 -0.000000646 -0.000000348 22 6 -0.000000598 -0.000000496 -0.000000206 23 6 -0.000000301 -0.000000327 -0.000000193 24 6 -0.000000137 -0.000000134 -0.000000272 25 6 -0.000000085 -0.000000142 -0.000000177 26 6 0.000000277 0.000000243 0.000000080 27 6 0.000000384 0.000000440 0.000000224 28 6 0.000000390 0.000000693 0.000000345 29 6 0.000000552 0.000000601 0.000000168 30 6 0.000000367 0.000000420 0.000000159 31 6 0.000000213 0.000000264 0.000000044 32 1 -0.000000429 0.000000325 0.000000857 33 1 -0.000000173 0.000000349 0.000000487 34 1 0.000000100 0.000000109 -0.000000002 35 1 0.000000114 -0.000000108 -0.000000268 36 1 -0.000000314 -0.000000727 -0.000000596 37 1 -0.000000467 -0.000000764 -0.000000353 38 1 -0.000000570 -0.000000725 -0.000000230 39 1 0.000000027 -0.000000026 -0.000000024 40 1 0.000000085 -0.000000063 -0.000000087 41 1 0.000000375 0.000000518 0.000000226 42 1 0.000000596 0.000000752 0.000000286 43 1 0.000000344 0.000000390 0.000000094 44 1 -0.000000202 -0.000000068 0.000000113 45 1 -0.000000284 -0.000000163 0.000000058 46 1 0.000000497 0.000000122 -0.000000330 47 1 0.000000484 -0.000000076 -0.000000578 48 1 0.000000527 0.000000147 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000098 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.05D-11 DEPred=-5.76D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.37327681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13791 0.86209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 -0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 -0.00000 0.00000 -0.00000 2.09177 A62 2.09998 0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 -0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 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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 0.000014 0.000004 NO Predicted change in Energy=-2.928223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973638 7.928299 6.666322 2 9 0 -2.012122 10.806868 2.820631 3 9 0 2.347924 9.408343 -0.072980 4 8 0 1.087460 8.426224 4.446921 5 7 0 1.127608 11.186083 5.097248 6 7 0 2.117646 10.906763 5.974728 7 7 0 2.737429 12.579384 4.591083 8 7 0 -0.487013 7.382616 6.488846 9 7 0 3.761062 4.252759 12.000353 10 6 0 3.055614 11.765447 5.631091 11 6 0 1.519802 12.182371 4.282816 12 6 0 -0.105031 10.428600 5.106128 13 6 0 -0.056469 9.192656 4.168625 14 6 0 -1.346576 8.331816 4.367061 15 6 0 -1.353530 7.107229 3.441439 16 6 0 -1.470720 7.876736 5.798021 17 6 0 -2.190354 7.236024 8.031309 18 6 0 -0.870744 7.019001 7.765155 19 6 0 2.981799 4.723993 11.286731 20 6 0 0.123779 6.437850 8.684457 21 6 0 -0.112259 6.381113 10.061847 22 6 0 0.818493 5.818542 10.917107 23 6 0 2.013405 5.306760 10.403153 24 6 0 2.264231 5.366833 9.030214 25 6 0 1.324737 5.928583 8.182376 26 6 0 0.058019 9.654068 2.719147 27 6 0 1.168251 9.311368 1.951942 28 6 0 1.265856 9.754694 0.644581 29 6 0 0.293961 10.539139 0.050133 30 6 0 -0.818774 10.888933 0.804415 31 6 0 -0.913278 10.444061 2.109438 32 1 0 4.001399 11.812082 6.152046 33 1 0 0.892589 12.581574 3.498825 34 1 0 0.947412 8.008159 5.317034 35 1 0 -2.208151 8.960411 4.132009 36 1 0 -2.740276 7.011996 8.932410 37 1 0 -1.024521 6.795741 10.475520 38 1 0 0.629827 5.780381 11.983603 39 1 0 3.192060 4.971366 8.633554 40 1 0 1.514452 5.970927 7.117132 41 1 0 1.950691 8.702579 2.383675 42 1 0 0.410663 10.865258 -0.976105 43 1 0 -1.614031 11.500573 0.395477 44 1 0 -0.926983 11.085915 4.822158 45 1 0 -0.255359 10.104998 6.135541 46 1 0 -0.463339 6.500797 3.615262 47 1 0 -2.237215 6.493055 3.627221 48 1 0 -1.365144 7.414043 2.394262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898980 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654695 4.233166 4.794041 0.000000 5 N 5.467665 3.896754 5.601856 2.835729 0.000000 6 N 5.938916 5.197431 6.234827 3.090074 1.352097 7 N 7.652156 5.369780 5.653379 4.471232 2.188382 8 N 2.551974 5.244737 7.429536 2.781644 4.360035 9 N 9.344392 12.670962 13.203877 9.034395 10.132073 10 C 7.221308 5.873628 6.212342 4.052937 2.082753 11 C 6.630930 4.062570 5.230103 3.784507 1.345253 12 C 4.112738 3.000596 5.820745 2.422003 1.446810 13 C 4.043137 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875561 2.437175 3.847285 15 C 3.701186 3.808736 5.598842 2.951131 5.053197 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319324 9.539101 5.000848 5.934691 18 C 2.540948 6.332377 8.803701 4.101893 5.336263 19 C 8.190420 11.559215 12.303982 8.004876 9.138180 20 C 3.986013 7.618060 9.511222 4.779019 6.035019 21 C 4.702219 8.696666 10.859620 6.095015 7.019419 22 C 6.074579 9.922132 11.662240 6.981093 7.923181 23 C 6.760693 10.195621 11.255410 6.787130 7.968921 24 C 6.291610 9.297316 9.960369 5.634824 7.115040 25 C 4.977279 7.980013 9.017015 4.499793 6.099031 26 C 5.267771 2.371651 3.619395 2.356385 3.024310 27 C 6.426002 3.620209 2.345494 2.648570 3.661851 28 C 7.587515 4.072764 1.343772 4.031680 4.679127 29 C 7.827365 3.614604 2.347897 4.942246 5.156247 30 C 6.911639 2.344343 3.604156 4.792339 4.722829 31 C 5.598154 1.358265 4.058460 3.679462 3.693619 32 H 7.999961 6.947749 6.874801 4.781477 3.124604 33 H 6.828888 3.470860 4.994515 4.266590 2.134850 34 H 4.147480 4.777410 5.742317 0.975443 3.190608 35 H 2.841472 2.273223 6.216140 3.353443 4.124632 36 H 2.455448 7.230844 10.617406 6.063928 6.862361 37 H 4.426255 8.698380 11.378485 6.592644 7.268601 38 H 6.772886 10.779866 12.707288 8.000719 8.768767 39 H 7.115426 9.743031 9.808316 5.821794 7.442454 40 H 4.917060 7.367698 8.013004 3.652511 5.606017 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859227 4.504276 2.586739 5.984659 6.123933 43 H 7.343921 2.553640 4.504882 5.758809 5.451802 44 H 4.190498 2.293797 6.123859 3.357491 2.075344 45 H 3.522611 3.816734 6.768171 2.733658 2.039459 46 H 4.200991 4.644612 5.473587 2.608430 5.165201 47 H 3.440694 4.394342 6.573728 3.932241 5.958819 48 H 4.593714 3.480177 4.883789 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412276 6.403509 0.000000 9 N 9.126047 11.192756 7.630127 0.000000 10 C 1.317273 1.358438 5.700453 9.874494 0.000000 11 C 2.201627 1.317294 5.650799 11.289924 2.085760 12 C 2.433804 3.601489 3.366874 10.030853 3.471661 13 C 3.305594 4.410699 2.974061 10.015592 4.294547 14 C 4.606060 5.896704 2.478266 10.049568 5.724236 15 C 5.736121 6.928355 3.180155 10.371214 6.777472 16 C 4.699858 6.424961 1.299644 8.886714 5.969728 17 C 6.021854 8.041748 2.302619 7.750647 7.334638 18 C 5.220230 7.349252 1.381459 6.858762 6.519146 19 C 8.196999 10.324659 6.490040 1.156965 9.031821 20 C 5.593686 7.829771 2.467054 5.385129 6.804556 21 C 6.492960 8.744630 3.729582 4.826003 7.658856 22 C 7.211443 9.455680 4.874440 3.504826 8.265129 23 C 7.140158 9.337850 5.087540 2.591576 8.097741 24 C 6.328373 8.482375 4.253383 3.507619 7.288524 25 C 5.503153 7.689359 2.874838 4.829183 6.601059 26 C 4.050940 4.386439 4.434770 11.359025 4.682191 27 C 4.430513 4.484117 5.200335 11.544815 4.808407 28 C 5.519354 5.071417 6.546353 12.862771 5.666713 29 C 6.209815 5.545572 7.213224 13.940844 6.346469 30 C 5.946009 5.462880 6.687084 13.797200 6.251077 31 C 4.933666 4.903654 5.360351 12.570277 5.468108 32 H 2.097515 2.150112 6.315017 9.560534 1.080776 33 H 3.230456 2.143937 6.154079 12.242274 3.145044 34 H 3.194357 4.962586 1.955000 8.166174 4.319764 35 H 5.088852 6.145443 3.317595 10.940947 6.150016 36 H 6.893222 8.935781 3.344482 7.700199 8.190626 37 H 6.857904 9.068042 4.065330 5.629713 8.050712 38 H 8.037411 10.262445 5.831538 3.484041 9.058690 39 H 6.591863 8.627294 4.893820 3.489341 7.429195 40 H 5.102099 7.179715 2.528531 5.643155 6.177375 41 H 4.216867 4.530036 4.953497 10.749829 4.598666 42 H 7.157486 6.272611 8.286140 14.944523 7.173643 43 H 6.738403 6.140207 7.440222 14.700190 7.020499 44 H 3.260411 3.963807 4.084832 10.963406 4.120342 45 H 2.509948 4.179081 2.754969 9.207408 3.738195 46 H 5.625043 6.938758 3.005936 9.654480 6.645536 47 H 6.629965 7.919565 3.470364 10.540758 7.734834 48 H 6.094970 6.952544 4.187807 11.337932 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975875 2.527189 1.506703 2.481804 17 C 7.230685 4.806017 4.827236 3.916559 4.667309 18 C 6.670966 4.391139 4.280520 3.673819 4.351482 19 C 10.335360 8.959403 8.936860 8.923735 9.274886 20 C 7.370403 5.364967 5.292843 4.938518 5.488147 21 C 8.349576 6.398543 6.529775 6.144865 6.774792 22 C 9.219760 7.474825 7.595539 7.342150 7.890755 23 C 9.218254 7.666778 7.632425 7.541541 7.939988 24 C 8.339276 6.828860 6.607391 6.601064 6.881249 25 C 7.372550 5.635396 5.354634 5.240999 5.571249 26 C 3.312731 2.514789 1.525449 2.537097 3.000094 27 C 3.714730 3.580271 2.535294 3.621696 3.665543 28 C 4.381193 4.715812 3.805695 4.765107 4.657538 29 C 4.703032 5.072919 4.347160 5.118546 5.098351 30 C 4.386478 4.384755 3.844005 4.416998 4.641244 31 C 3.696643 3.103813 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221269 6.625652 7.626159 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338351 2.647764 1.931232 2.503914 3.102236 35 H 4.929645 2.743647 2.164489 1.092104 2.154425 36 H 8.154739 5.766986 5.886573 4.952447 5.664177 37 H 8.592959 6.547785 6.816102 6.306863 7.048658 38 H 10.053838 8.333403 8.555028 8.272104 8.869206 39 H 8.586266 7.286628 6.950383 7.077768 7.223736 40 H 6.827549 5.151477 4.641231 4.617593 4.798669 41 H 3.987651 3.823205 2.730369 3.865651 3.818623 42 H 5.533645 6.119655 5.429922 6.168926 6.062165 43 H 5.039560 5.061269 4.689257 5.087833 5.352309 44 H 2.734934 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731749 4.177413 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540446 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308133 6.777411 27 C 4.880027 7.248861 6.573119 10.557994 7.394240 28 C 6.129724 8.535387 7.921594 11.895703 8.771852 29 C 6.575767 8.987857 8.559760 12.934510 9.560392 30 C 5.868089 8.212976 7.964357 12.740871 9.099209 31 C 4.528525 6.854997 6.612109 11.494064 7.768918 32 H 6.749546 7.925260 7.022358 8.811673 7.094463 33 H 5.745175 7.656556 7.228633 11.258679 8.076335 34 H 2.469005 4.220078 3.205842 7.110679 3.805756 35 H 2.119847 4.263609 4.330991 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821477 2.743571 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779341 4.020171 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805954 6.940206 42 H 7.639349 10.053365 9.635628 13.953603 10.630649 43 H 6.506936 8.764957 8.657316 13.625825 9.867033 44 H 3.398057 5.168793 5.020377 9.876403 6.134001 45 H 2.560503 3.945777 3.543687 8.122141 4.482042 46 H 2.769921 4.798397 4.201920 8.595199 5.103470 47 H 2.685974 4.466563 4.389346 9.435877 5.581485 48 H 3.436685 5.699909 5.408049 10.257109 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082738 9.042487 7.942123 6.732807 27 C 8.717606 9.627894 9.390109 8.176946 7.091265 28 C 10.097779 11.009914 10.750473 9.516769 8.453458 29 C 10.848439 11.859608 11.726863 10.548771 9.404952 30 C 10.320836 11.430488 11.459392 10.376043 9.145164 31 C 8.966046 10.097994 10.185433 9.152701 7.891694 32 H 7.855199 8.292118 8.021424 7.269307 6.775125 33 H 9.084530 10.038675 10.092021 9.194027 8.147680 34 H 5.126737 6.014305 5.856834 4.743239 3.560505 35 H 6.797685 8.066565 8.396305 7.543766 6.170798 36 H 2.929184 4.245963 5.260076 5.268892 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078491 8.709050 7.443251 6.458468 42 H 11.925494 12.926104 12.765312 11.566970 10.444332 43 H 11.040965 12.202760 12.315649 11.279289 10.015949 44 H 7.088955 8.242591 8.555234 7.784567 6.554341 45 H 5.413288 6.510779 6.810499 6.097350 4.912096 46 H 6.457247 7.444831 7.323623 6.168242 4.937933 47 H 6.777343 7.933143 8.086304 7.122059 5.809954 48 H 7.837636 8.941632 8.944137 7.835770 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656152 5.649882 6.484459 7.252505 7.258335 33 H 3.142402 3.628096 4.034511 4.052576 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034347 4.986157 5.041296 4.089310 36 H 7.308600 8.324099 9.605186 10.027072 9.207992 37 H 8.336860 9.153579 10.518963 11.155273 10.503658 38 H 10.057960 10.648567 12.032170 12.851704 12.376187 39 H 8.168850 8.220423 9.508636 10.633635 10.601878 40 H 5.918530 6.160973 7.501507 8.502979 8.335534 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902331 4.955996 4.024025 45 H 3.460244 4.489878 5.708541 6.125555 5.417831 46 H 3.319331 3.650758 4.733171 5.439840 5.223307 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673697 3.195869 3.932199 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949132 4.921891 0.000000 35 H 2.822890 7.125383 4.809192 3.502663 0.000000 36 H 7.853021 8.730488 8.587302 5.259499 5.208006 37 H 9.127647 8.313601 9.264202 5.654065 6.806387 38 H 11.028609 9.041901 10.877349 7.036121 8.933881 39 H 9.453480 7.321769 9.464051 5.025919 8.083233 40 H 7.140014 6.421479 7.561714 2.777085 5.630786 41 H 3.363077 5.298588 4.172498 3.177008 4.518751 42 H 3.383904 8.037438 4.816949 6.932151 6.048096 43 H 2.131886 8.047868 4.133096 6.555889 4.557091 44 H 2.787654 5.156052 2.701675 3.637423 2.575939 45 H 4.093571 4.586327 3.795192 2.552126 3.022848 46 H 4.244913 7.387754 6.231208 2.675516 3.059592 47 H 4.434741 8.578292 6.847060 3.910609 2.518631 48 H 3.076738 7.890721 5.746372 3.774055 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829828 10.121390 7.384032 5.482503 42 H 11.088495 12.237665 13.923291 11.611187 9.522254 43 H 9.710560 11.139580 13.116408 11.558329 9.249057 44 H 6.064571 7.097577 9.047577 8.299456 6.114787 45 H 4.854272 5.511643 7.327053 6.669254 4.602858 46 H 5.806706 6.889489 8.470133 6.394088 4.056540 47 H 5.354194 6.961425 8.863236 7.540287 5.150447 48 H 6.693281 8.112032 9.929966 8.103305 5.716657 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954649 4.498832 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491732 6.394767 6.057134 4.763914 4.402877 47 H 4.895606 6.878811 5.992310 4.923307 4.823438 48 H 3.557414 5.140403 4.555965 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985542937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000000 -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 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000488 -0.000000501 2 9 0.000000107 0.000000042 -0.000000040 3 9 0.000000657 0.000000853 0.000000366 4 8 0.000000177 0.000000168 0.000000098 5 7 -0.000000303 0.000000030 0.000000436 6 7 -0.000000325 0.000000149 0.000000463 7 7 -0.000000200 0.000000330 0.000000847 8 7 -0.000000009 -0.000000207 -0.000000268 9 7 -0.000000382 -0.000000385 -0.000000015 10 6 -0.000000393 0.000000382 0.000000692 11 6 -0.000000242 0.000000267 0.000000640 12 6 -0.000000139 -0.000000029 0.000000129 13 6 0.000000037 0.000000121 0.000000007 14 6 0.000000152 -0.000000029 -0.000000257 15 6 0.000000406 0.000000039 -0.000000383 16 6 0.000000079 -0.000000275 -0.000000306 17 6 -0.000000201 -0.000000569 -0.000000491 18 6 -0.000000167 -0.000000381 -0.000000310 19 6 -0.000000427 -0.000000347 -0.000000135 20 6 -0.000000194 -0.000000387 -0.000000268 21 6 -0.000000364 -0.000000536 -0.000000280 22 6 -0.000000363 -0.000000544 -0.000000242 23 6 -0.000000292 -0.000000388 -0.000000134 24 6 -0.000000148 -0.000000260 -0.000000066 25 6 -0.000000087 -0.000000239 -0.000000172 26 6 0.000000236 0.000000279 0.000000096 27 6 0.000000381 0.000000500 0.000000209 28 6 0.000000480 0.000000665 0.000000267 29 6 0.000000515 0.000000605 0.000000224 30 6 0.000000355 0.000000395 0.000000113 31 6 0.000000230 0.000000239 0.000000058 32 1 -0.000000473 0.000000320 0.000000857 33 1 -0.000000219 0.000000309 0.000000494 34 1 0.000000080 0.000000087 0.000000037 35 1 0.000000136 -0.000000127 -0.000000286 36 1 -0.000000292 -0.000000720 -0.000000579 37 1 -0.000000451 -0.000000667 -0.000000376 38 1 -0.000000548 -0.000000661 -0.000000277 39 1 -0.000000067 -0.000000094 -0.000000036 40 1 0.000000037 -0.000000103 -0.000000145 41 1 0.000000393 0.000000531 0.000000231 42 1 0.000000595 0.000000743 0.000000275 43 1 0.000000343 0.000000360 0.000000076 44 1 -0.000000206 -0.000000053 0.000000106 45 1 -0.000000261 -0.000000150 0.000000099 46 1 0.000000471 0.000000121 -0.000000332 47 1 0.000000471 -0.000000066 -0.000000574 48 1 0.000000528 0.000000167 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000358 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 0.000000076 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= -3.05D-11 DEPred=-2.93D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.58046445D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44162 0.55838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 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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 0.000022 0.000004 NO Predicted change in Energy=-3.580930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928261 6.666306 2 9 0 -2.012123 10.806876 2.820637 3 9 0 2.347916 9.408350 -0.072985 4 8 0 1.087454 8.426218 4.446915 5 7 0 1.127612 11.186067 5.097260 6 7 0 2.117637 10.906741 5.974753 7 7 0 2.737454 12.579348 4.591106 8 7 0 -0.487014 7.382617 6.488841 9 7 0 3.761080 4.252811 12.000361 10 6 0 3.055619 11.765413 5.631123 11 6 0 1.519826 12.182348 4.282828 12 6 0 -0.105033 10.428594 5.106129 13 6 0 -0.056474 9.192653 4.168622 14 6 0 -1.346582 8.331815 4.367056 15 6 0 -1.353541 7.107234 3.441426 16 6 0 -1.470725 7.876726 5.798013 17 6 0 -2.190362 7.235991 8.031294 18 6 0 -0.870747 7.018991 7.765147 19 6 0 2.981812 4.724032 11.286736 20 6 0 0.123780 6.437852 8.684452 21 6 0 -0.112252 6.381135 10.061844 22 6 0 0.818505 5.818576 10.917107 23 6 0 2.013414 5.306786 10.403155 24 6 0 2.264233 5.366840 9.030213 25 6 0 1.324735 5.928578 8.182372 26 6 0 0.058014 9.654070 2.719146 27 6 0 1.168244 9.311370 1.951938 28 6 0 1.265850 9.754701 0.644579 29 6 0 0.293957 10.539152 0.050135 30 6 0 -0.818776 10.888946 0.804419 31 6 0 -0.913281 10.444068 2.109441 32 1 0 4.001398 11.812041 6.152089 33 1 0 0.892627 12.581553 3.498828 34 1 0 0.947408 8.008156 5.317030 35 1 0 -2.208156 8.960414 4.132009 36 1 0 -2.740285 7.011951 8.932391 37 1 0 -1.024511 6.795771 10.475514 38 1 0 0.629844 5.780432 11.983605 39 1 0 3.192060 4.971366 8.633554 40 1 0 1.514445 5.970907 7.117127 41 1 0 1.950683 8.702575 2.383667 42 1 0 0.410659 10.865275 -0.976102 43 1 0 -1.614032 11.500591 0.395485 44 1 0 -0.926978 11.085917 4.822156 45 1 0 -0.255370 10.104991 6.135539 46 1 0 -0.463350 6.500799 3.615243 47 1 0 -2.237227 6.493060 3.627208 48 1 0 -1.365157 7.414054 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794042 0.000000 5 N 5.467682 3.896760 5.601861 2.835723 0.000000 6 N 5.938921 5.197436 6.234849 3.090075 1.352097 7 N 7.652174 5.369795 5.653381 4.471217 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360017 9 N 9.344391 12.670950 13.203874 9.034388 10.132028 10 C 7.221316 5.873638 6.212362 4.052931 2.082753 11 C 6.630952 4.062583 5.230096 3.784492 1.345253 12 C 4.112757 3.000593 5.820746 2.422003 1.446810 13 C 4.043145 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701173 3.808735 5.598839 2.951133 5.053196 16 C 1.736481 4.212322 7.169135 2.944773 4.265460 17 C 1.719293 6.319330 9.539101 5.000849 5.934695 18 C 2.540948 6.332376 8.803700 4.101890 5.336251 19 C 8.190420 11.559205 12.303979 8.004869 9.138138 20 C 3.986013 7.618056 9.511221 4.779015 6.034995 21 C 4.702220 8.696653 10.859613 6.095005 7.019382 22 C 6.074579 9.922118 11.662233 6.981083 7.923138 23 C 6.760692 10.195612 11.255408 6.787124 7.968883 24 C 6.291609 9.297314 9.960372 5.634823 7.115014 25 C 4.977278 7.980014 9.017019 4.499795 6.099013 26 C 5.267776 2.371651 3.619395 2.356385 3.024315 27 C 6.426004 3.620209 2.345494 2.648571 3.661856 28 C 7.587517 4.072764 1.343772 4.031680 4.679133 29 C 7.827369 3.614604 2.347897 4.942246 5.156254 30 C 6.911646 2.344343 3.604157 4.792339 4.722837 31 C 5.598162 1.358265 4.058460 3.679462 3.693626 32 H 7.999965 6.947759 6.874829 4.781473 3.124604 33 H 6.828918 3.470877 4.994490 4.266571 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190594 35 H 2.841474 2.273225 6.216141 3.353442 4.124632 36 H 2.455448 7.230852 10.617406 6.063929 6.862369 37 H 4.426256 8.698361 11.378473 6.592630 7.268559 38 H 6.772887 10.779847 12.707278 8.000706 8.768717 39 H 7.115424 9.743033 9.808324 5.821797 7.442434 40 H 4.917058 7.367707 8.013014 3.652521 5.606014 41 H 6.571879 4.508087 2.586707 2.253558 3.769451 42 H 8.859231 4.504276 2.586739 5.984660 6.123941 43 H 7.343929 2.553641 4.504882 5.758809 5.451810 44 H 4.190530 2.293791 6.123852 3.357491 2.075345 45 H 3.522627 3.816726 6.768174 2.733662 2.039458 46 H 4.200979 4.644610 5.473582 2.608431 5.165198 47 H 3.440674 4.394342 6.573726 3.932242 5.958818 48 H 4.593703 3.480174 4.883788 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412250 6.403484 0.000000 9 N 9.125988 11.192680 7.630127 0.000000 10 C 1.317273 1.358438 5.700424 9.874415 0.000000 11 C 2.201627 1.317294 5.650780 11.289867 2.085760 12 C 2.433803 3.601490 3.366865 10.030831 3.471660 13 C 3.305597 4.410696 2.974057 10.015583 4.294547 14 C 4.606057 5.896702 2.478267 10.049569 5.724233 15 C 5.736121 6.928351 3.180164 10.371232 6.777470 16 C 4.699849 6.424956 1.299644 8.886713 5.969718 17 C 6.021845 8.041749 2.302619 7.750646 7.334630 18 C 5.220206 7.349233 1.381459 6.858762 6.519120 19 C 8.196942 10.324590 6.490040 1.156965 9.031747 20 C 5.593649 7.829734 2.467054 5.385129 6.804513 21 C 6.492906 8.744578 3.729579 4.826003 7.658795 22 C 7.211383 9.455617 4.874438 3.504826 8.265058 23 C 7.140105 9.337789 5.087540 2.591577 8.097675 24 C 6.328336 8.482328 4.253386 3.507619 7.288474 25 C 5.503126 7.689325 2.874841 4.829183 6.601021 26 C 4.050952 4.386444 4.434767 11.359016 4.682202 27 C 4.430530 4.484118 5.200332 11.544809 4.808421 28 C 5.519374 5.071423 6.546351 12.862766 5.666733 29 C 6.209834 5.545585 7.213222 13.940837 6.346489 30 C 5.946023 5.462896 6.687082 13.797191 6.251096 31 C 4.933677 4.903667 5.360349 12.570268 5.468122 32 H 2.097515 2.150111 6.314985 9.560439 1.080776 33 H 3.230456 2.143937 6.154066 12.242223 3.145044 34 H 3.194344 4.962563 1.954996 8.166167 4.319744 35 H 5.088849 6.145447 3.317594 10.940944 6.150016 36 H 6.893216 8.935787 3.344482 7.700197 8.190621 37 H 6.857844 9.067988 4.065323 5.629714 8.050648 38 H 8.037343 10.262374 5.831535 3.484041 9.058610 39 H 6.591835 8.627250 4.893824 3.489340 7.429151 40 H 5.102090 7.179696 2.528538 5.643155 6.177356 41 H 4.216885 4.530029 4.953494 10.749825 4.598677 42 H 7.157505 6.272626 8.286139 14.944517 7.173666 43 H 6.738416 6.140227 7.440220 14.700180 7.020518 44 H 3.260410 3.963810 4.084831 10.963388 4.120343 45 H 2.509945 4.179081 2.754959 9.207390 3.738193 46 H 5.625044 6.938748 3.005949 9.654505 6.645531 47 H 6.629962 7.919562 3.470375 10.540783 7.734831 48 H 6.094975 6.952544 4.187815 11.337950 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481804 17 C 7.230693 4.806027 4.827239 3.916559 4.667305 18 C 6.670954 4.391137 4.280518 3.673819 4.351487 19 C 10.335309 8.959383 8.936851 8.923736 9.274903 20 C 7.370377 5.364958 5.292839 4.938519 5.488157 21 C 8.349537 6.398522 6.529763 6.144862 6.774802 22 C 9.219713 7.474802 7.595528 7.342149 7.890769 23 C 9.218209 7.666761 7.632418 7.541542 7.940004 24 C 8.339242 6.828852 6.607390 6.601068 6.881264 25 C 7.372526 5.635394 5.354636 5.241004 5.571262 26 C 3.312731 2.514789 1.525448 2.537096 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381190 4.715812 3.805695 4.765106 4.657536 29 C 4.703035 5.072918 4.347159 5.118546 5.098349 30 C 4.386488 4.384753 3.844005 4.416999 4.641242 31 C 3.696652 3.103811 2.557417 3.121889 3.619735 32 H 3.128812 4.457660 5.221270 6.625648 7.626157 33 H 1.080463 2.866003 3.582465 4.881409 5.917494 34 H 4.338330 2.647760 1.931231 2.503917 3.102244 35 H 4.929651 2.743645 2.164488 1.092105 2.154425 36 H 8.154752 5.767000 5.886578 4.952448 5.664171 37 H 8.592917 6.547759 6.816086 6.306855 7.048664 38 H 10.053783 8.333375 8.555013 8.272100 8.869219 39 H 8.586235 7.286624 6.950386 7.077775 7.223754 40 H 6.827538 5.151485 4.641241 4.617603 4.798683 41 H 3.987639 3.823206 2.730369 3.865650 3.818620 42 H 5.533650 6.119654 5.429922 6.168926 6.062163 43 H 5.039573 5.061267 4.689256 5.087833 5.352308 44 H 2.734938 1.090096 2.183881 2.822812 4.233000 45 H 3.301404 1.089498 2.177311 2.731745 4.177412 46 H 6.054639 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453572 2.418296 25 C 4.158732 3.753407 2.486608 3.719396 1.397761 26 C 3.869809 6.254696 5.767873 10.308126 6.777408 27 C 4.880026 7.248862 6.573118 10.557990 7.394237 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934504 9.560389 30 C 5.868090 8.212980 7.964357 12.740864 9.099207 31 C 4.528527 6.855001 6.612108 11.494056 7.768914 32 H 6.749533 7.925246 7.022327 8.811585 7.094412 33 H 5.745179 7.656572 7.228627 11.258634 8.076316 34 H 2.469006 4.220079 3.205840 7.110673 3.805752 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821472 2.743577 2.723887 4.582664 2.157449 38 H 6.860641 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870410 4.631771 2.672967 3.401105 40 H 3.779345 4.020166 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305176 9.805951 6.940203 42 H 7.639349 10.053367 9.635628 13.953598 10.630647 43 H 6.506938 8.764962 8.657316 13.625817 9.867030 44 H 3.398068 5.168814 5.020383 9.876388 6.133998 45 H 2.560503 3.945787 3.543685 8.122124 4.482033 46 H 2.769921 4.798394 4.201927 8.595222 5.103485 47 H 2.685973 4.466556 4.389352 9.435899 5.581498 48 H 3.436685 5.699906 5.408053 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040914 9.082727 9.042481 7.942123 6.732809 27 C 8.717598 9.627885 9.390104 8.176948 7.091268 28 C 10.097771 11.009906 10.750469 9.516772 8.453461 29 C 10.848430 11.859598 11.726858 10.548773 9.404955 30 C 10.320826 11.430477 11.459386 10.376044 9.145167 31 C 8.966035 10.097982 10.185426 9.152701 7.891696 32 H 7.855128 8.292034 8.021345 7.269247 6.775080 33 H 9.084500 10.038636 10.091983 9.193999 8.147661 34 H 5.126728 6.014295 5.856828 4.743238 3.560507 35 H 6.797678 8.066559 8.396303 7.543768 6.170801 36 H 2.929189 4.245965 5.260074 5.268886 4.273244 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282462 9.078484 8.709047 7.443253 6.458471 42 H 11.925485 12.926095 12.765308 11.566973 10.444336 43 H 11.040954 12.202748 12.315642 11.279290 10.015952 44 H 7.088941 8.242575 8.555222 7.784564 6.554344 45 H 5.413266 6.510757 6.810484 6.097345 4.912096 46 H 6.457263 7.444850 7.323644 6.168263 4.937950 47 H 6.777358 7.933162 8.086325 7.122077 5.809969 48 H 7.837644 8.941644 8.944152 7.835787 6.553206 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656165 5.649901 6.484484 7.252531 7.258357 33 H 3.142394 3.628075 4.034492 4.052566 3.612984 34 H 3.201415 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336845 9.153565 10.518950 11.155259 10.503642 38 H 10.057945 10.648555 12.032158 12.851690 12.376171 39 H 8.168855 8.220429 9.508643 10.633642 10.601883 40 H 5.918540 6.160984 7.501518 8.502989 8.335545 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955988 4.024017 45 H 3.460243 4.489881 5.708542 6.125553 5.417827 46 H 3.319327 3.650753 4.733166 5.439835 5.223304 47 H 4.010573 4.727223 5.639674 5.964328 5.413313 48 H 2.673695 3.195868 3.932198 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509102 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949112 4.921871 0.000000 35 H 2.822892 7.125381 4.809202 3.502664 0.000000 36 H 7.853027 8.730477 8.587323 5.259500 5.208007 37 H 9.127630 8.313527 9.264170 5.654052 6.806375 38 H 11.028593 9.041806 10.877304 7.036109 8.933873 39 H 9.453484 7.321716 9.464024 5.025922 8.083238 40 H 7.140024 6.421454 7.561705 2.777096 5.630793 41 H 3.363077 5.298604 4.172473 3.177010 4.518752 42 H 3.383904 8.037467 4.816939 6.932152 6.048098 43 H 2.131886 8.047890 4.133105 6.555889 4.557094 44 H 2.787647 5.156052 2.701682 3.637422 2.575943 45 H 4.093566 4.586324 3.795195 2.552127 3.022840 46 H 4.244909 7.387750 6.231196 2.675527 3.059591 47 H 4.434740 8.578288 6.847059 3.910616 2.518632 48 H 3.076735 7.890725 5.746366 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317723 0.000000 38 H 4.710022 2.458077 0.000000 39 H 6.280606 4.949822 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829817 10.121380 7.384039 5.482513 42 H 11.088498 12.237650 13.923278 11.611195 9.522265 43 H 9.710567 11.139563 13.116392 11.558334 9.249067 44 H 6.064596 7.097558 9.047554 8.299456 6.114800 45 H 4.854284 5.511615 7.327025 6.669255 4.602870 46 H 5.806700 6.889501 8.470152 6.394109 4.056556 47 H 5.354184 6.961438 8.863256 7.540306 5.150458 48 H 6.693276 8.112036 9.929978 8.103324 5.716672 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498823 0.000000 45 H 4.572743 7.183109 6.061509 1.771511 0.000000 46 H 3.491727 6.394763 6.057131 4.763917 4.402879 47 H 4.895604 6.878810 5.992310 4.923311 4.823435 48 H 3.557414 5.140401 4.555962 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991203479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000039 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2446 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000035 -0.000000341 -0.000000433 2 9 0.000000040 0.000000031 -0.000000099 3 9 0.000000625 0.000000862 0.000000379 4 8 0.000000170 0.000000279 0.000000012 5 7 -0.000000292 0.000000160 0.000000405 6 7 -0.000000205 -0.000000015 0.000000474 7 7 -0.000000488 0.000000447 0.000000915 8 7 -0.000000041 -0.000000343 -0.000000315 9 7 -0.000000514 -0.000000428 -0.000000094 10 6 -0.000000347 0.000000298 0.000000660 11 6 -0.000000176 0.000000266 0.000000488 12 6 -0.000000153 0.000000048 0.000000165 13 6 0.000000163 0.000000047 0.000000121 14 6 0.000000151 -0.000000163 -0.000000242 15 6 0.000000383 0.000000049 -0.000000407 16 6 -0.000000107 -0.000000208 -0.000000329 17 6 -0.000000191 -0.000000497 -0.000000487 18 6 -0.000000147 -0.000000407 -0.000000279 19 6 -0.000000126 -0.000000363 0.000000062 20 6 -0.000000198 -0.000000353 -0.000000283 21 6 -0.000000366 -0.000000585 -0.000000288 22 6 -0.000000610 -0.000000550 -0.000000239 23 6 -0.000000357 -0.000000413 -0.000000173 24 6 -0.000000119 -0.000000150 -0.000000224 25 6 -0.000000011 -0.000000178 -0.000000173 26 6 0.000000296 0.000000287 0.000000101 27 6 0.000000411 0.000000496 0.000000199 28 6 0.000000530 0.000000655 0.000000259 29 6 0.000000464 0.000000600 0.000000217 30 6 0.000000358 0.000000391 0.000000118 31 6 0.000000256 0.000000289 -0.000000001 32 1 -0.000000458 0.000000317 0.000000860 33 1 -0.000000185 0.000000284 0.000000570 34 1 0.000000065 0.000000065 0.000000024 35 1 0.000000114 -0.000000147 -0.000000265 36 1 -0.000000300 -0.000000714 -0.000000585 37 1 -0.000000488 -0.000000766 -0.000000357 38 1 -0.000000589 -0.000000764 -0.000000248 39 1 0.000000014 -0.000000048 -0.000000028 40 1 0.000000097 -0.000000030 -0.000000116 41 1 0.000000400 0.000000543 0.000000265 42 1 0.000000597 0.000000731 0.000000283 43 1 0.000000331 0.000000347 0.000000081 44 1 -0.000000183 -0.000000107 0.000000162 45 1 -0.000000282 -0.000000110 0.000000131 46 1 0.000000480 0.000000121 -0.000000333 47 1 0.000000490 -0.000000066 -0.000000583 48 1 0.000000533 0.000000134 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000073 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.28D-11 DEPred=-3.58D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.38721181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51392 0.48608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 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0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 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 0.000043 0.000004 NO Predicted change in Energy=-2.862831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973623 7.928332 6.666333 2 9 0 -2.012126 10.806852 2.820624 3 9 0 2.347937 9.408353 -0.072974 4 8 0 1.087469 8.426234 4.446927 5 7 0 1.127596 11.186099 5.097241 6 7 0 2.117640 10.906790 5.974717 7 7 0 2.737396 12.579426 4.591078 8 7 0 -0.487007 7.382610 6.488847 9 7 0 3.761040 4.252702 12.000345 10 6 0 3.055596 11.765488 5.631082 11 6 0 1.519773 12.182399 4.282813 12 6 0 -0.105036 10.428605 5.106126 13 6 0 -0.056464 9.192658 4.168626 14 6 0 -1.346567 8.331811 4.367062 15 6 0 -1.353509 7.107220 3.441446 16 6 0 -1.470712 7.876740 5.798024 17 6 0 -2.190342 7.236053 8.031321 18 6 0 -0.870737 7.019010 7.765161 19 6 0 2.981783 4.723948 11.286725 20 6 0 0.123782 6.437847 8.684460 21 6 0 -0.112241 6.381139 10.061854 22 6 0 0.818505 5.818554 10.917111 23 6 0 2.013396 5.306730 10.403150 24 6 0 2.264207 5.366776 9.030207 25 6 0 1.324719 5.928539 8.182372 26 6 0 0.058024 9.654067 2.719147 27 6 0 1.168261 9.311374 1.951946 28 6 0 1.265865 9.754697 0.644584 29 6 0 0.293964 10.539131 0.050130 30 6 0 -0.818775 10.888919 0.804409 31 6 0 -0.913278 10.444051 2.109434 32 1 0 4.001381 11.812134 6.152035 33 1 0 0.892553 12.581595 3.498825 34 1 0 0.947419 8.008165 5.317038 35 1 0 -2.208144 8.960399 4.132003 36 1 0 -2.740263 7.012038 8.932426 37 1 0 -1.024487 6.795800 10.475530 38 1 0 0.629850 5.780415 11.983610 39 1 0 3.192021 4.971276 8.633542 40 1 0 1.514421 5.970862 7.117125 41 1 0 1.950704 8.702592 2.383682 42 1 0 0.410665 10.865247 -0.976109 43 1 0 -1.614036 11.500551 0.395467 44 1 0 -0.926995 11.085912 4.822155 45 1 0 -0.255359 10.105005 6.135539 46 1 0 -0.463317 6.500792 3.615277 47 1 0 -2.237193 6.493042 3.627226 48 1 0 -1.365118 7.414029 2.394267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898963 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654690 4.233165 4.794042 0.000000 5 N 5.467641 3.896751 5.601851 2.835732 0.000000 6 N 5.938898 5.197428 6.234815 3.090073 1.352096 7 N 7.652131 5.369775 5.653386 4.471246 2.188382 8 N 2.551974 5.244738 7.429539 2.781648 4.360051 9 N 9.344390 12.670975 13.203887 9.034406 10.132121 10 C 7.221288 5.873624 6.212336 4.052945 2.082753 11 C 6.630902 4.062565 5.230112 3.784520 1.345254 12 C 4.112713 3.000597 5.820744 2.422003 1.446810 13 C 4.043128 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993370 5.875562 2.437175 3.847286 15 C 3.701202 3.808736 5.598845 2.951129 5.053197 16 C 1.736481 4.212315 7.169138 2.944775 4.265462 17 C 1.719293 6.319314 9.539102 5.000846 5.934678 18 C 2.540948 6.332374 8.803703 4.101893 5.336269 19 C 8.190419 11.559226 12.303990 8.004885 9.138223 20 C 3.986012 7.618062 9.511226 4.779023 6.035038 21 C 4.702219 8.696660 10.859615 6.095008 7.019417 22 C 6.074579 9.922131 11.662238 6.981090 7.923192 23 C 6.760692 10.195630 11.255417 6.787138 7.968958 24 C 6.291608 9.297331 9.960384 5.634843 7.115099 25 C 4.977277 7.980026 9.017030 4.499814 6.099085 26 C 5.267763 2.371651 3.619395 2.356385 3.024307 27 C 6.425999 3.620209 2.345494 2.648571 3.661848 28 C 7.587512 4.072764 1.343772 4.031681 4.679123 29 C 7.827359 3.614604 2.347897 4.942247 5.156242 30 C 6.911629 2.344343 3.604156 4.792340 4.722826 31 C 5.598143 1.358265 4.058460 3.679462 3.693616 32 H 7.999944 6.947744 6.874792 4.781484 3.124603 33 H 6.828857 3.470854 4.994533 4.266604 2.134850 34 H 4.147475 4.777409 5.742317 0.975443 3.190618 35 H 2.841470 2.273219 6.216139 3.353442 4.124632 36 H 2.455448 7.230831 10.617407 6.063925 6.862344 37 H 4.426256 8.698365 11.378472 6.592627 7.268575 38 H 6.772887 10.779862 12.707280 8.000710 8.768766 39 H 7.115423 9.743054 9.808341 5.821823 7.442533 40 H 4.917057 7.367717 8.013028 3.652547 5.606092 41 H 6.571878 4.508087 2.586707 2.253559 3.769445 42 H 8.859221 4.504276 2.586739 5.984660 6.123929 43 H 7.343909 2.553641 4.504882 5.758809 5.451799 44 H 4.190465 2.293798 6.123861 3.357491 2.075344 45 H 3.522586 3.816737 6.768169 2.733655 2.039459 46 H 4.201006 4.644614 5.473597 2.608430 5.165204 47 H 3.440721 4.394339 6.573731 3.932240 5.958820 48 H 4.593729 3.480179 4.883788 3.354572 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412297 6.403530 0.000000 9 N 9.126108 11.192829 7.630128 0.000000 10 C 1.317273 1.358438 5.700475 9.874570 0.000000 11 C 2.201627 1.317294 5.650816 11.289981 2.085760 12 C 2.433804 3.601489 3.366884 10.030882 3.471661 13 C 3.305593 4.410705 2.974066 10.015605 4.294549 14 C 4.606062 5.896709 2.478265 10.049567 5.724240 15 C 5.736120 6.928362 3.180145 10.371193 6.777476 16 C 4.699862 6.424963 1.299645 8.886714 5.969732 17 C 6.021847 8.041735 2.302619 7.750645 7.334630 18 C 5.220241 7.349262 1.381459 6.858762 6.519159 19 C 8.197055 10.324725 6.490040 1.156965 9.031890 20 C 5.593713 7.829798 2.467054 5.385128 6.804587 21 C 6.492964 8.744632 3.729580 4.826003 7.658861 22 C 7.211460 9.455698 4.874439 3.504826 8.265150 23 C 7.140207 9.337905 5.087540 2.591577 8.097800 24 C 6.328448 8.482458 4.253384 3.507619 7.288612 25 C 5.503222 7.689431 2.874840 4.829183 6.601136 26 C 4.050934 4.386443 4.434773 11.359037 4.682189 27 C 4.430503 4.484124 5.200338 11.544826 4.808404 28 C 5.519344 5.071422 6.546356 12.862782 5.666708 29 C 6.209806 5.545572 7.213225 13.940856 6.346462 30 C 5.946002 5.462878 6.687085 13.797213 6.251071 31 C 4.933661 4.903653 5.360353 12.570290 5.468104 32 H 2.097515 2.150112 6.315041 9.560623 1.080776 33 H 3.230456 2.143937 6.154093 12.242325 3.145044 34 H 3.194368 4.962607 1.955003 8.166184 4.319781 35 H 5.088855 6.145444 3.317596 10.940950 6.150018 36 H 6.893211 8.935763 3.344482 7.700195 8.190613 37 H 6.857880 9.068013 4.065326 5.629714 8.050686 38 H 8.037415 10.262447 5.831536 3.484041 9.058695 39 H 6.591963 8.627407 4.893822 3.489341 7.429314 40 H 5.102192 7.179812 2.528534 5.643156 6.177479 41 H 4.216858 4.530047 4.953501 10.749840 4.598665 42 H 7.157476 6.272612 8.286142 14.944535 7.173636 43 H 6.738397 6.140203 7.440223 14.700203 7.020493 44 H 3.260412 3.963804 4.084838 10.963433 4.120341 45 H 2.509950 4.179079 2.754981 9.207436 3.738195 46 H 5.625044 6.938771 3.005922 9.654453 6.645543 47 H 6.629966 7.919572 3.470354 10.540733 7.734839 48 H 6.094965 6.952548 4.187797 11.337911 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801045 2.546401 1.563586 0.000000 15 C 5.892460 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975872 2.527188 1.506703 2.481805 17 C 7.230671 4.806002 4.827230 3.916559 4.667316 18 C 6.670972 4.391139 4.280520 3.673818 4.351478 19 C 10.335412 8.959429 8.936871 8.923734 9.274866 20 C 7.370424 5.364977 5.292847 4.938517 5.488136 21 C 8.349574 6.398537 6.529769 6.144862 6.774787 22 C 9.219772 7.474827 7.595538 7.342148 7.890746 23 C 9.218297 7.666800 7.632434 7.541540 7.939971 24 C 8.339343 6.828897 6.607410 6.601064 6.881226 25 C 7.372609 5.635431 5.354652 5.241000 5.571227 26 C 3.312736 2.514789 1.525449 2.537097 3.000096 27 C 3.714739 3.580271 2.535294 3.621697 3.665546 28 C 4.381201 4.715812 3.805695 4.765108 4.657541 29 C 4.703035 5.072919 4.347159 5.118545 5.098353 30 C 4.386478 4.384755 3.844005 4.416997 4.641245 31 C 3.696643 3.103813 2.557417 3.121887 3.619737 32 H 3.128811 4.457660 5.221271 6.625656 7.626162 33 H 1.080463 2.866001 3.582479 4.881409 5.917505 34 H 4.338368 2.647768 1.931232 2.503912 3.102228 35 H 4.929644 2.743649 2.164489 1.092104 2.154425 36 H 8.154719 5.766969 5.886567 4.952448 5.664187 37 H 8.592930 6.547761 6.816087 6.306858 7.048658 38 H 10.053836 8.333398 8.555022 8.272101 8.869199 39 H 8.586358 7.286679 6.950410 7.077770 7.223708 40 H 6.827631 5.151527 4.641261 4.617595 4.798641 41 H 3.987662 3.823204 2.730369 3.865653 3.818626 42 H 5.533648 6.119655 5.429922 6.168925 6.062167 43 H 5.039558 5.061270 4.689257 5.087831 5.352310 44 H 2.734931 1.090096 2.183880 2.822804 4.232997 45 H 3.301401 1.089498 2.177311 2.731751 4.177414 46 H 6.054660 4.216481 2.778105 2.167474 1.091061 47 H 6.849333 4.714010 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540447 4.933050 3.762725 2.453572 2.418296 25 C 4.158730 3.753407 2.486608 3.719396 1.397762 26 C 3.869807 6.254689 5.767874 10.308144 6.777414 27 C 4.880028 7.248860 6.573120 10.558004 7.394244 28 C 6.129725 8.535386 7.921595 11.895712 8.771856 29 C 6.575766 8.987853 8.559759 12.934519 9.560394 30 C 5.868086 8.212970 7.964356 12.740881 9.099212 31 C 4.528522 6.854990 6.612107 11.494075 7.768920 32 H 6.749552 7.925255 7.022374 8.811753 7.094498 33 H 5.745172 7.656538 7.228635 11.258724 8.076351 34 H 2.469004 4.220076 3.205842 7.110688 3.805760 35 H 2.119847 4.263609 4.330991 9.801679 5.703158 36 H 3.490551 1.079160 2.204015 6.596960 2.931541 37 H 4.821474 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870410 4.631771 2.672967 3.401105 40 H 3.779342 4.020166 2.684687 4.592767 2.146740 41 H 4.903657 7.155056 6.305180 9.805963 6.940210 42 H 7.639347 10.053361 9.635628 13.953612 10.630652 43 H 6.506933 8.764949 8.657314 13.625836 9.867035 44 H 3.398049 5.168772 5.020373 9.876426 6.134007 45 H 2.560501 3.945761 3.543688 8.122166 4.482052 46 H 2.769921 4.798402 4.201913 8.595173 5.103455 47 H 2.685977 4.466577 4.389344 9.435853 5.581474 48 H 3.436686 5.699916 5.408045 10.257089 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082736 9.042495 7.942140 6.732823 27 C 8.717601 9.627892 9.390116 8.176964 7.091281 28 C 10.097774 11.009912 10.750480 9.516786 8.453473 29 C 10.848433 11.859606 11.726870 10.548786 9.404966 30 C 10.320831 11.430487 11.459400 10.376059 9.145178 31 C 8.966041 10.097993 10.185441 9.152717 7.891708 32 H 7.855207 8.292144 8.021492 7.269407 6.775210 33 H 9.084526 10.038683 10.092058 9.194087 8.147732 34 H 5.126731 6.014302 5.856842 4.743257 3.560525 35 H 6.797685 8.066566 8.396308 7.543770 6.170801 36 H 2.929187 4.245963 5.260073 5.268887 4.273245 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141724 1.082834 41 H 8.282464 9.078489 8.709057 7.443268 6.458486 42 H 11.925488 12.926102 12.765320 11.566986 10.444346 43 H 11.040960 12.202760 12.315657 11.279304 10.015962 44 H 7.088946 8.242592 8.555253 7.784600 6.554371 45 H 5.413281 6.510782 6.810521 6.097388 4.912132 46 H 6.457237 7.444816 7.323599 6.168212 4.937904 47 H 6.777342 7.933136 8.086284 7.122028 5.809925 48 H 7.837630 8.941622 8.944119 7.835747 6.553172 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656149 5.649877 6.484451 7.252497 7.258328 33 H 3.142412 3.628111 4.034527 4.052587 3.612987 34 H 3.201414 3.615380 4.998361 5.879890 5.637553 35 H 2.759141 4.034346 4.986155 5.041292 4.089306 36 H 7.308595 8.324098 9.605184 10.027068 9.207985 37 H 8.336846 9.153565 10.518949 11.155259 10.503644 38 H 10.057954 10.648561 12.032163 12.851698 12.376181 39 H 8.168876 8.220449 9.508661 10.633659 10.601901 40 H 5.918556 6.161001 7.501532 8.503001 8.335555 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972049 4.902333 4.955999 4.024028 45 H 3.460244 4.489877 5.708540 6.125555 5.417832 46 H 3.319336 3.650766 4.733180 5.439847 5.223313 47 H 4.010574 4.727227 5.639677 5.964328 5.413311 48 H 2.673697 3.195869 3.932199 4.244267 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949149 4.921907 0.000000 35 H 2.822886 7.125385 4.809189 3.502662 0.000000 36 H 7.853013 8.730478 8.587277 5.259496 5.208006 37 H 9.127632 8.313577 9.264171 5.654050 6.806385 38 H 11.028604 9.041909 10.877345 7.036114 8.933882 39 H 9.453503 7.321904 9.464133 5.025945 8.083238 40 H 7.140036 6.421591 7.561786 2.777122 5.630789 41 H 3.363076 5.298585 4.172516 3.177009 4.518751 42 H 3.383904 8.037428 4.816960 6.932151 6.048092 43 H 2.131886 8.047861 4.133096 6.555889 4.557087 44 H 2.787657 5.156051 2.701670 3.637426 2.575938 45 H 4.093572 4.586327 3.795189 2.552129 3.022854 46 H 4.244917 7.387761 6.231221 2.675507 3.059592 47 H 4.434739 8.578297 6.847063 3.910603 2.518629 48 H 3.076739 7.890719 5.746379 3.774045 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710019 2.458077 0.000000 39 H 6.280607 4.949823 4.294459 0.000000 40 H 4.741487 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829815 10.121383 7.384059 5.482534 42 H 11.088491 12.237651 13.923285 11.611211 9.522275 43 H 9.710552 11.139566 13.116404 11.558352 9.249076 44 H 6.064546 7.097550 9.047569 8.299502 6.114830 45 H 4.854253 5.511617 7.327046 6.669304 4.602910 46 H 5.806714 6.889486 8.470121 6.394051 4.056502 47 H 5.354211 6.961436 8.863234 7.540247 5.150405 48 H 6.693290 8.112031 9.929959 8.103277 5.716630 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461784 5.954652 4.498835 0.000000 45 H 4.572735 7.183111 6.061516 1.771511 0.000000 46 H 3.491740 6.394775 6.057139 4.763914 4.402876 47 H 4.895610 6.878810 5.992306 4.923304 4.823440 48 H 3.557413 5.140404 4.555966 4.423722 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724182 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4978253544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000049 0.000017 -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 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000335 -0.000000631 -0.000000545 2 9 0.000000129 0.000000084 -0.000000093 3 9 0.000000746 0.000000801 0.000000287 4 8 0.000000311 0.000000087 0.000000106 5 7 -0.000000375 0.000000253 0.000000514 6 7 -0.000000294 0.000000202 0.000000569 7 7 0.000000027 0.000000226 0.000000809 8 7 -0.000000175 -0.000000033 -0.000000330 9 7 -0.000000381 -0.000000256 -0.000000072 10 6 -0.000000385 0.000000401 0.000000670 11 6 -0.000000558 0.000000009 0.000000615 12 6 -0.000000000 -0.000000058 0.000000042 13 6 -0.000000279 0.000000178 0.000000044 14 6 0.000000275 0.000000192 -0.000000243 15 6 0.000000254 0.000000027 -0.000000333 16 6 0.000000366 -0.000000386 -0.000000222 17 6 -0.000000161 -0.000000551 -0.000000571 18 6 -0.000000101 -0.000000473 -0.000000237 19 6 -0.000000353 -0.000000552 0.000000028 20 6 -0.000000230 -0.000000383 -0.000000330 21 6 -0.000000397 -0.000000666 -0.000000319 22 6 -0.000000507 -0.000000506 -0.000000242 23 6 -0.000000246 -0.000000342 -0.000000164 24 6 -0.000000179 -0.000000170 -0.000000175 25 6 -0.000000041 -0.000000155 -0.000000171 26 6 0.000000303 0.000000225 0.000000075 27 6 0.000000419 0.000000422 0.000000224 28 6 0.000000310 0.000000722 0.000000404 29 6 0.000000584 0.000000592 0.000000134 30 6 0.000000371 0.000000404 0.000000177 31 6 0.000000171 0.000000297 0.000000044 32 1 -0.000000452 0.000000315 0.000000854 33 1 -0.000000172 0.000000385 0.000000484 34 1 0.000000106 0.000000106 -0.000000013 35 1 0.000000121 -0.000000101 -0.000000258 36 1 -0.000000306 -0.000000699 -0.000000597 37 1 -0.000000450 -0.000000740 -0.000000342 38 1 -0.000000567 -0.000000700 -0.000000241 39 1 0.000000006 -0.000000035 -0.000000031 40 1 0.000000083 -0.000000078 -0.000000099 41 1 0.000000378 0.000000522 0.000000229 42 1 0.000000591 0.000000750 0.000000295 43 1 0.000000336 0.000000388 0.000000099 44 1 -0.000000214 -0.000000061 0.000000114 45 1 -0.000000292 -0.000000185 0.000000093 46 1 0.000000527 0.000000112 -0.000000323 47 1 0.000000507 -0.000000073 -0.000000581 48 1 0.000000532 0.000000132 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000854 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000074 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= -9.09D-12 DEPred=-2.86D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.21736475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80795 0.19205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 -0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 -0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A49 2.09372 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 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D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.008957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928281 6.666317 2 9 0 -2.012118 10.806883 2.820634 3 9 0 2.347914 9.408328 -0.072984 4 8 0 1.087452 8.426216 4.446916 5 7 0 1.127620 11.186070 5.097252 6 7 0 2.117656 10.906739 5.974730 7 7 0 2.737460 12.579347 4.591078 8 7 0 -0.487019 7.382623 6.488848 9 7 0 3.761080 4.252800 12.000357 10 6 0 3.055636 11.765409 5.631089 11 6 0 1.519825 12.182351 4.282816 12 6 0 -0.105026 10.428598 5.106130 13 6 0 -0.056475 9.192655 4.168625 14 6 0 -1.346586 8.331823 4.367064 15 6 0 -1.353553 7.107239 3.441437 16 6 0 -1.470728 7.876737 5.798021 17 6 0 -2.190364 7.236008 8.031304 18 6 0 -0.870751 7.018998 7.765154 19 6 0 2.981812 4.724024 11.286734 20 6 0 0.123776 6.437854 8.684457 21 6 0 -0.112286 6.381064 10.061841 22 6 0 0.818471 5.818502 10.917101 23 6 0 2.013413 5.306782 10.403155 24 6 0 2.264262 5.366907 9.030222 25 6 0 1.324763 5.928648 8.182384 26 6 0 0.058015 9.654067 2.719147 27 6 0 1.168243 9.311360 1.951940 28 6 0 1.265850 9.754686 0.644580 29 6 0 0.293959 10.539138 0.050133 30 6 0 -0.818772 10.888941 0.804417 31 6 0 -0.913278 10.444068 2.109440 32 1 0 4.001422 11.812032 6.152041 33 1 0 0.892617 12.581561 3.498825 34 1 0 0.947406 8.008155 5.317032 35 1 0 -2.208157 8.960426 4.132018 36 1 0 -2.740288 7.011975 8.932402 37 1 0 -1.024572 6.795643 10.475511 38 1 0 0.629785 5.780302 11.983593 39 1 0 3.192115 4.971488 8.633568 40 1 0 1.514498 5.971030 7.117146 41 1 0 1.950679 8.702565 2.383672 42 1 0 0.410662 10.865257 -0.976105 43 1 0 -1.614025 11.500587 0.395480 44 1 0 -0.926973 11.085921 4.822160 45 1 0 -0.255358 10.104996 6.135541 46 1 0 -0.463362 6.500803 3.615253 47 1 0 -2.237238 6.493067 3.627226 48 1 0 -1.365174 7.414055 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898996 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233167 4.794038 0.000000 5 N 5.467684 3.896758 5.601859 2.835727 0.000000 6 N 5.938931 5.197435 6.234829 3.090070 1.352097 7 N 7.652176 5.369785 5.653369 4.471220 2.188382 8 N 2.551974 5.244738 7.429533 2.781642 4.360024 9 N 9.344395 12.670955 13.203865 9.034387 10.132038 10 C 7.221325 5.873632 6.212338 4.052928 2.082753 11 C 6.630951 4.062574 5.230098 3.784498 1.345253 12 C 4.112757 3.000598 5.820746 2.422003 1.446810 13 C 4.043145 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847284 15 C 3.701172 3.808735 5.598841 2.951133 5.053197 16 C 1.736482 4.212326 7.169135 2.944774 4.265463 17 C 1.719293 6.319335 9.539099 5.000850 5.934700 18 C 2.540949 6.332382 8.803698 4.101893 5.336261 19 C 8.190423 11.559210 12.303971 8.004869 9.138148 20 C 3.986014 7.618062 9.511218 4.779017 6.035006 21 C 4.702219 8.696683 10.859630 6.095030 7.019444 22 C 6.074579 9.922144 11.662247 6.981104 7.923194 23 C 6.760696 10.195618 11.255401 6.787124 7.968894 24 C 6.291614 9.297297 9.960343 5.634798 7.114975 25 C 4.977284 7.979995 9.016990 4.499765 6.098967 26 C 5.267777 2.371652 3.619395 2.356384 3.024313 27 C 6.426004 3.620209 2.345494 2.648568 3.661854 28 C 7.587518 4.072763 1.343773 4.031677 4.679130 29 C 7.827371 3.614604 2.347897 4.942244 5.156251 30 C 6.911648 2.344343 3.604156 4.792338 4.722834 31 C 5.598165 1.358265 4.058460 3.679462 3.693623 32 H 7.999977 6.947752 6.874796 4.781467 3.124604 33 H 6.828912 3.470866 4.994509 4.266583 2.134851 34 H 4.147484 4.777411 5.742314 0.975443 3.190599 35 H 2.841473 2.273227 6.216144 3.353443 4.124630 36 H 2.455446 7.230855 10.617404 6.063930 6.862373 37 H 4.426255 8.698415 11.378511 6.592675 7.268662 38 H 6.772885 10.779887 12.707304 8.000738 8.768801 39 H 7.115431 9.743001 9.808275 5.821752 7.442358 40 H 4.917067 7.367666 8.012961 3.652455 5.605915 41 H 6.571878 4.508087 2.586707 2.253554 3.769448 42 H 8.859233 4.504276 2.586739 5.984658 6.123938 43 H 7.343932 2.553640 4.504883 5.758808 5.451806 44 H 4.190524 2.293798 6.123858 3.357491 2.075344 45 H 3.522630 3.816734 6.768172 2.733660 2.039459 46 H 4.200980 4.644608 5.473578 2.608429 5.165198 47 H 3.440671 4.394346 6.573729 3.932241 5.958819 48 H 4.593701 3.480174 4.883794 3.354584 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403494 0.000000 9 N 9.126002 11.192702 7.630128 0.000000 10 C 1.317273 1.358438 5.700436 9.874437 0.000000 11 C 2.201627 1.317295 5.650786 11.289881 2.085760 12 C 2.433804 3.601489 3.366867 10.030833 3.471661 13 C 3.305594 4.410694 2.974058 10.015583 4.294543 14 C 4.606057 5.896700 2.478267 10.049569 5.724232 15 C 5.736119 6.928349 3.180162 10.371229 6.777467 16 C 4.699855 6.424958 1.299644 8.886714 5.969724 17 C 6.021861 8.041758 2.302618 7.750651 7.334645 18 C 5.220223 7.349246 1.381460 6.858764 6.519138 19 C 8.196958 10.324612 6.490042 1.156965 9.031770 20 C 5.593667 7.829752 2.467054 5.385130 6.804535 21 C 6.492985 8.744655 3.729587 4.826004 7.658881 22 C 7.211454 9.455691 4.874444 3.504827 8.265140 23 C 7.140122 9.337809 5.087541 2.591577 8.097698 24 C 6.328291 8.482287 4.253380 3.507620 7.288430 25 C 5.503073 7.689277 2.874833 4.829184 6.600971 26 C 4.050942 4.386435 4.434768 11.359015 4.682190 27 C 4.430514 4.484108 5.200332 11.544804 4.808403 28 C 5.519357 5.071409 6.546350 12.862760 5.666711 29 C 6.209820 5.545569 7.213222 13.940833 6.346469 30 C 5.946013 5.462880 6.687083 13.797190 6.251079 31 C 4.933670 4.903654 5.360351 12.570268 5.468110 32 H 2.097515 2.150111 6.314999 9.560468 1.080776 33 H 3.230457 2.143936 6.154071 12.242237 3.145044 34 H 3.194346 4.962569 1.954998 8.166167 4.319748 35 H 5.088849 6.145442 3.317593 10.940945 6.150013 36 H 6.893231 8.935796 3.344482 7.700206 8.190637 37 H 6.857969 9.068112 4.065340 5.629712 8.050782 38 H 8.037447 10.262484 5.831544 3.484042 9.058729 39 H 6.591744 8.627163 4.893814 3.489341 7.429056 40 H 5.101974 7.179589 2.528522 5.643155 6.177240 41 H 4.216867 4.530023 4.953493 10.749818 4.598659 42 H 7.157490 6.272609 8.286139 14.944512 7.173644 43 H 6.738407 6.140210 7.440222 14.700181 7.020503 44 H 3.260412 3.963809 4.084828 10.963388 4.120345 45 H 2.509950 4.179083 2.754960 9.207390 3.738198 46 H 5.625039 6.938745 3.005947 9.654501 6.645526 47 H 6.629961 7.919560 3.470369 10.540775 7.734828 48 H 6.094974 6.952543 4.187814 11.337949 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801039 2.546400 1.563584 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481803 17 C 7.230697 4.806028 4.827239 3.916558 4.667302 18 C 6.670963 4.391141 4.280521 3.673820 4.351484 19 C 10.335323 8.959386 8.936852 8.923737 9.274900 20 C 7.370389 5.364961 5.292840 4.938519 5.488154 21 C 8.349601 6.398567 6.529790 6.144872 6.774793 22 C 9.219773 7.474839 7.595550 7.342156 7.890759 23 C 9.218223 7.666763 7.632419 7.541543 7.940001 24 C 8.339204 6.828817 6.607367 6.601061 6.881269 25 C 7.372482 5.635352 5.354608 5.240995 5.571268 26 C 3.312728 2.514789 1.525449 2.537097 3.000093 27 C 3.714724 3.580272 2.535293 3.621695 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072920 4.347160 5.118547 5.098350 30 C 4.386480 4.384756 3.844005 4.417000 4.641243 31 C 3.696644 3.103814 2.557418 3.121890 3.619735 32 H 3.128812 4.457660 5.221265 6.625646 7.626153 33 H 1.080463 2.866002 3.582470 4.881408 5.917497 34 H 4.338338 2.647760 1.931231 2.503917 3.102243 35 H 4.929645 2.743644 2.164488 1.092105 2.154426 36 H 8.154753 5.766999 5.886578 4.952446 5.664168 37 H 8.593023 6.547837 6.816134 6.306875 7.048653 38 H 10.053873 8.333433 8.555047 8.272111 8.869206 39 H 8.586159 7.286563 6.950345 7.077762 7.223762 40 H 6.827441 5.151403 4.641185 4.617586 4.798700 41 H 3.987642 3.823204 2.730368 3.865650 3.818623 42 H 5.533645 6.119656 5.429923 6.168927 6.062164 43 H 5.039563 5.061270 4.689257 5.087834 5.352308 44 H 2.734935 1.090096 2.183880 2.822807 4.232998 45 H 3.301404 1.089498 2.177311 2.731745 4.177412 46 H 6.054639 4.216479 2.778101 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884429 4.246137 2.832751 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607517 5.701812 0.000000 20 C 3.597824 2.533555 1.473747 4.228170 0.000000 21 C 4.718322 3.028600 2.501399 3.717470 1.398620 22 C 5.973420 4.403435 3.772192 2.452458 2.418863 23 C 6.320693 5.198012 4.267216 1.434613 2.793559 24 C 5.540444 4.933059 3.762726 2.453573 2.418297 25 C 4.158727 3.753417 2.486610 3.719397 1.397762 26 C 3.869809 6.254696 5.767875 10.308126 6.777409 27 C 4.880026 7.248861 6.573118 10.557985 7.394236 28 C 6.129723 8.535387 7.921593 11.895694 8.771848 29 C 6.575768 8.987860 8.559761 12.934501 9.560390 30 C 5.868092 8.212982 7.964360 12.740863 9.099209 31 C 4.528529 6.855003 6.612112 11.494057 7.768917 32 H 6.749541 7.925266 7.022348 8.811613 7.094438 33 H 5.745178 7.656571 7.228633 11.258647 8.076325 34 H 2.469006 4.220081 3.205843 7.110673 3.805754 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490550 1.079160 2.204016 6.596970 2.931545 37 H 4.821486 2.743564 2.723890 4.582662 2.157450 38 H 6.860648 5.068817 4.645557 2.670836 3.401870 39 H 6.182467 5.870421 4.631772 2.672968 3.401105 40 H 3.779336 4.020181 2.684691 4.592766 2.146741 41 H 4.903652 7.155052 6.305174 9.805944 6.940200 42 H 7.639350 10.053368 9.635629 13.953593 10.630647 43 H 6.506940 8.764964 8.657320 13.625818 9.867033 44 H 3.398063 5.168809 5.020382 9.876388 6.133998 45 H 2.560504 3.945790 3.543689 8.122125 4.482035 46 H 2.769921 4.798392 4.201926 8.595219 5.103482 47 H 2.685970 4.466549 4.389344 9.435892 5.581489 48 H 3.436685 5.699903 5.408051 10.257125 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040939 9.082748 9.042480 7.942099 6.732783 27 C 8.717618 9.627902 9.390101 8.176921 7.091239 28 C 10.097791 11.009922 10.750465 9.516745 8.453433 29 C 10.848452 11.859618 11.726856 10.548748 9.404930 30 C 10.320851 11.430499 11.459387 10.376022 9.145144 31 C 8.966062 10.098005 10.185428 9.152680 7.891673 32 H 7.855224 8.292127 8.021374 7.269201 6.775028 33 H 9.084556 10.038689 10.091995 9.193965 8.147621 34 H 5.126752 6.014315 5.856828 4.743215 3.560477 35 H 6.797689 8.066568 8.396304 7.543760 6.170792 36 H 2.929177 4.245960 5.260082 5.268903 4.273262 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282480 9.078498 8.709041 7.443224 6.458440 42 H 11.925507 12.926113 12.765305 11.566947 10.444310 43 H 11.040981 12.202771 12.315644 11.279269 10.015930 44 H 7.088980 8.242607 8.555222 7.784528 6.554303 45 H 5.413314 6.510795 6.810485 6.097307 4.912050 46 H 6.457251 7.444839 7.323641 6.168270 4.937960 47 H 6.777332 7.933138 8.086317 7.122086 5.809982 48 H 7.837639 8.941638 8.944151 7.835790 6.553210 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382001 32 H 5.656150 5.649877 6.484456 7.252505 7.258337 33 H 3.142400 3.628090 4.034506 4.052575 3.612984 34 H 3.201413 3.615377 4.998358 5.879889 5.637553 35 H 2.759145 4.034349 4.986161 5.041301 4.089315 36 H 7.308604 8.324099 9.605186 10.027076 9.207998 37 H 8.336891 9.153607 10.518991 11.155303 10.503690 38 H 10.057979 10.648585 12.032187 12.851723 12.376206 39 H 8.168813 8.220382 9.508596 10.633598 10.601842 40 H 5.918488 6.160928 7.501465 8.502941 8.335498 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902329 4.955996 4.024024 45 H 3.460244 4.489879 5.708541 6.125555 5.417831 46 H 3.319324 3.650749 4.733162 5.439832 5.223300 47 H 4.010575 4.727225 5.639677 5.964332 5.413317 48 H 2.673700 3.195875 3.932203 4.244268 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509088 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949115 4.921882 0.000000 35 H 2.822894 7.125379 4.809195 3.502664 0.000000 36 H 7.853028 8.730499 8.587319 5.259502 5.208004 37 H 9.127679 8.313673 9.264264 5.654094 6.806398 38 H 11.028629 9.041941 10.877384 7.036139 8.933886 39 H 9.453445 7.321611 9.463957 5.025880 8.083224 40 H 7.139977 6.421333 7.561619 2.777027 5.630776 41 H 3.363077 5.298579 4.172490 3.177005 4.518753 42 H 3.383904 8.037438 4.816948 6.932150 6.048101 43 H 2.131885 8.047872 4.133100 6.555889 4.557096 44 H 2.787654 5.156054 2.701678 3.637421 2.575939 45 H 4.093571 4.586330 3.795193 2.552125 3.022841 46 H 4.244907 7.387743 6.231200 2.675524 3.059592 47 H 4.434744 8.578284 6.847061 3.910613 2.518634 48 H 3.076738 7.890721 5.746373 3.774065 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317686 0.000000 38 H 4.710008 2.458073 0.000000 39 H 6.280628 4.949822 4.294459 0.000000 40 H 4.741511 4.290160 4.949889 2.472452 0.000000 41 H 8.230986 8.829854 10.121406 7.383989 5.482454 42 H 11.088498 12.237694 13.923310 11.611150 9.522217 43 H 9.710568 11.139612 13.116428 11.558295 9.249023 44 H 6.064589 7.097632 9.047608 8.299397 6.114723 45 H 4.854285 5.511700 7.327084 6.669191 4.602783 46 H 5.806700 6.889487 8.470136 6.394122 4.056580 47 H 5.354177 6.961402 8.863223 7.540327 5.150494 48 H 6.693272 8.112030 9.929969 8.103330 5.716683 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954649 4.498831 0.000000 45 H 4.572738 7.183112 6.061514 1.771510 0.000000 46 H 3.491724 6.394759 6.057127 4.763913 4.402877 47 H 4.895606 6.878814 5.992314 4.923309 4.823435 48 H 3.557422 5.140404 4.555962 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991358131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000001 -0.000024 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000189 -0.000000429 -0.000000491 2 9 0.000000120 0.000000006 0.000000078 3 9 0.000000486 0.000000906 0.000000487 4 8 -0.000000127 0.000000261 0.000000108 5 7 0.000000081 -0.000000189 0.000000435 6 7 -0.000000616 0.000000158 0.000000405 7 7 -0.000000532 0.000000470 0.000000785 8 7 0.000000270 -0.000000262 0.000000008 9 7 -0.000000318 -0.000000481 0.000000103 10 6 -0.000000436 0.000000159 0.000000691 11 6 0.000000121 0.000000640 0.000000519 12 6 -0.000000360 0.000000094 0.000000386 13 6 0.000000596 0.000000024 -0.000000147 14 6 -0.000000020 -0.000000346 -0.000000286 15 6 0.000000738 0.000000072 -0.000000455 16 6 -0.000000259 -0.000000072 -0.000000448 17 6 -0.000000254 -0.000000762 -0.000000356 18 6 -0.000000246 -0.000000225 -0.000000514 19 6 -0.000000563 -0.000000130 -0.000000384 20 6 -0.000000163 -0.000000451 -0.000000134 21 6 -0.000000355 -0.000000449 -0.000000308 22 6 -0.000000175 -0.000000711 -0.000000231 23 6 -0.000000395 -0.000000375 -0.000000132 24 6 0.000000006 -0.000000262 0.000000122 25 6 -0.000000237 -0.000000267 -0.000000128 26 6 0.000000121 0.000000360 0.000000138 27 6 0.000000272 0.000000600 0.000000171 28 6 0.000000767 0.000000549 0.000000028 29 6 0.000000420 0.000000647 0.000000392 30 6 0.000000341 0.000000435 0.000000008 31 6 0.000000306 0.000000118 0.000000120 32 1 -0.000000482 0.000000317 0.000000867 33 1 -0.000000240 0.000000153 0.000000536 34 1 0.000000023 0.000000064 0.000000111 35 1 0.000000162 -0.000000152 -0.000000347 36 1 -0.000000274 -0.000000810 -0.000000555 37 1 -0.000000525 -0.000000668 -0.000000457 38 1 -0.000000546 -0.000000704 -0.000000355 39 1 -0.000000133 -0.000000046 -0.000000005 40 1 0.000000002 -0.000000038 -0.000000214 41 1 0.000000396 0.000000502 0.000000201 42 1 0.000000606 0.000000742 0.000000241 43 1 0.000000387 0.000000351 0.000000046 44 1 -0.000000180 -0.000000025 0.000000088 45 1 -0.000000211 -0.000000099 0.000000084 46 1 0.000000350 0.000000143 -0.000000361 47 1 0.000000372 -0.000000070 -0.000000549 48 1 0.000000513 0.000000253 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000088 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= -4.05D-11 DEPred=-5.01D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.43410226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39144 0.60856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -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 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.111636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973649 7.928264 6.666308 2 9 0 -2.012121 10.806877 2.820637 3 9 0 2.347916 9.408347 -0.072984 4 8 0 1.087454 8.426217 4.446914 5 7 0 1.127614 11.186067 5.097258 6 7 0 2.117642 10.906740 5.974747 7 7 0 2.737454 12.579349 4.591101 8 7 0 -0.487015 7.382617 6.488842 9 7 0 3.761079 4.252809 12.000361 10 6 0 3.055622 11.765413 5.631114 11 6 0 1.519824 12.182349 4.282826 12 6 0 -0.105031 10.428594 5.106130 13 6 0 -0.056474 9.192653 4.168622 14 6 0 -1.346583 8.331816 4.367057 15 6 0 -1.353543 7.107235 3.441428 16 6 0 -1.470726 7.876727 5.798014 17 6 0 -2.190362 7.235994 8.031296 18 6 0 -0.870748 7.018992 7.765148 19 6 0 2.981812 4.724031 11.286736 20 6 0 0.123779 6.437852 8.684453 21 6 0 -0.112258 6.381123 10.061843 22 6 0 0.818499 5.818563 10.917106 23 6 0 2.013413 5.306785 10.403155 24 6 0 2.264238 5.366851 9.030215 25 6 0 1.324740 5.928589 8.182375 26 6 0 0.058015 9.654070 2.719146 27 6 0 1.168244 9.311368 1.951939 28 6 0 1.265850 9.754699 0.644579 29 6 0 0.293957 10.539150 0.050135 30 6 0 -0.818775 10.888946 0.804419 31 6 0 -0.913280 10.444069 2.109441 32 1 0 4.001403 11.812039 6.152077 33 1 0 0.892622 12.581556 3.498829 34 1 0 0.947408 8.008155 5.317030 35 1 0 -2.208156 8.960415 4.132011 36 1 0 -2.740285 7.011955 8.932393 37 1 0 -1.024521 6.795750 10.475514 38 1 0 0.629833 5.780410 11.983603 39 1 0 3.192069 4.971387 8.633557 40 1 0 1.514454 5.970927 7.117130 41 1 0 1.950682 8.702574 2.383668 42 1 0 0.410659 10.865273 -0.976102 43 1 0 -1.614030 11.500591 0.395484 44 1 0 -0.926977 11.085917 4.822158 45 1 0 -0.255367 10.104990 6.135540 46 1 0 -0.463352 6.500799 3.615245 47 1 0 -2.237229 6.493061 3.627211 48 1 0 -1.365160 7.414054 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898993 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467682 3.896759 5.601860 2.835724 0.000000 6 N 5.938924 5.197435 6.234842 3.090074 1.352097 7 N 7.652174 5.369792 5.653379 4.471219 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360018 9 N 9.344392 12.670951 13.203873 9.034388 10.132030 10 C 7.221319 5.873636 6.212355 4.052931 2.082753 11 C 6.630952 4.062580 5.230097 3.784495 1.345253 12 C 4.112757 3.000594 5.820746 2.422003 1.446810 13 C 4.043145 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847284 15 C 3.701173 3.808735 5.598840 2.951132 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265461 17 C 1.719293 6.319331 9.539100 5.000850 5.934696 18 C 2.540948 6.332377 8.803700 4.101891 5.336253 19 C 8.190420 11.559205 12.303979 8.004870 9.138140 20 C 3.986013 7.618057 9.511221 4.779016 6.034997 21 C 4.702220 8.696658 10.859616 6.095010 7.019393 22 C 6.074579 9.922122 11.662236 6.981087 7.923148 23 C 6.760693 10.195613 11.255407 6.787124 7.968885 24 C 6.291610 9.297311 9.960368 5.634819 7.115008 25 C 4.977279 7.980011 9.017015 4.499790 6.099006 26 C 5.267776 2.371651 3.619395 2.356385 3.024314 27 C 6.426004 3.620209 2.345494 2.648570 3.661855 28 C 7.587518 4.072764 1.343772 4.031680 4.679132 29 C 7.827370 3.614604 2.347897 4.942246 5.156253 30 C 6.911646 2.344343 3.604157 4.792339 4.722836 31 C 5.598162 1.358265 4.058460 3.679462 3.693625 32 H 7.999968 6.947756 6.874819 4.781471 3.124604 33 H 6.828916 3.470874 4.994496 4.266576 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190596 35 H 2.841474 2.273225 6.216142 3.353442 4.124632 36 H 2.455448 7.230852 10.617406 6.063930 6.862370 37 H 4.426256 8.698370 11.378480 6.592638 7.268576 38 H 6.772887 10.779854 12.707283 8.000712 8.768732 39 H 7.115425 9.743028 9.808317 5.821790 7.442421 40 H 4.917059 7.367700 8.013006 3.652510 5.605998 41 H 6.571879 4.508087 2.586707 2.253558 3.769450 42 H 8.859231 4.504276 2.586739 5.984660 6.123940 43 H 7.343930 2.553641 4.504882 5.758808 5.451809 44 H 4.190528 2.293793 6.123854 3.357491 2.075345 45 H 3.522628 3.816728 6.768173 2.733661 2.039458 46 H 4.200980 4.644610 5.473582 2.608430 5.165199 47 H 3.440674 4.394343 6.573727 3.932241 5.958818 48 H 4.593702 3.480174 4.883789 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412253 6.403487 0.000000 9 N 9.125991 11.192686 7.630127 0.000000 10 C 1.317273 1.358438 5.700427 9.874421 0.000000 11 C 2.201627 1.317294 5.650782 11.289870 2.085760 12 C 2.433803 3.601489 3.366865 10.030830 3.471660 13 C 3.305596 4.410696 2.974057 10.015583 4.294546 14 C 4.606057 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928351 3.180164 10.371232 6.777469 16 C 4.699851 6.424957 1.299644 8.886713 5.969720 17 C 6.021850 8.041751 2.302619 7.750647 7.334634 18 C 5.220210 7.349236 1.381460 6.858762 6.519125 19 C 8.196946 10.324596 6.490041 1.156965 9.031753 20 C 5.593653 7.829739 2.467054 5.385129 6.804519 21 C 6.492921 8.744592 3.729580 4.826003 7.658812 22 C 7.211396 9.455631 4.874439 3.504826 8.265074 23 C 7.140109 9.337794 5.087540 2.591577 8.097681 24 C 6.328329 8.482323 4.253385 3.507619 7.288468 25 C 5.503117 7.689319 2.874840 4.829183 6.601014 26 C 4.050949 4.386442 4.434767 11.359016 4.682198 27 C 4.430525 4.484116 5.200333 11.544809 4.808416 28 C 5.519369 5.071420 6.546351 12.862766 5.666726 29 C 6.209829 5.545580 7.213222 13.940837 6.346483 30 C 5.946020 5.462892 6.687082 13.797191 6.251091 31 C 4.933674 4.903664 5.360349 12.570268 5.468118 32 H 2.097514 2.150111 6.314989 9.560447 1.080776 33 H 3.230457 2.143937 6.154067 12.242227 3.145044 34 H 3.194345 4.962566 1.954996 8.166167 4.319746 35 H 5.088849 6.145446 3.317594 10.940944 6.150015 36 H 6.893220 8.935789 3.344482 7.700198 8.190626 37 H 6.857867 9.068010 4.065326 5.629714 8.050673 38 H 8.037362 10.262394 5.831536 3.484041 9.058632 39 H 6.591820 8.627238 4.893822 3.489340 7.429137 40 H 5.102071 7.179680 2.528536 5.643155 6.177338 41 H 4.216879 4.530029 4.953495 10.749825 4.598672 42 H 7.157500 6.272621 8.286139 14.944517 7.173659 43 H 6.738413 6.140222 7.440220 14.700180 7.020513 44 H 3.260410 3.963809 4.084829 10.963386 4.120343 45 H 2.509946 4.179081 2.754959 9.207388 3.738194 46 H 5.625042 6.938749 3.005949 9.654505 6.645530 47 H 6.629962 7.919562 3.470374 10.540782 7.734830 48 H 6.094974 6.952544 4.187815 11.337951 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481804 17 C 7.230694 4.806027 4.827239 3.916559 4.667305 18 C 6.670956 4.391137 4.280519 3.673819 4.351487 19 C 10.335312 8.959383 8.936851 8.923737 9.274903 20 C 7.370380 5.364958 5.292839 4.938519 5.488157 21 C 8.349548 6.398529 6.529768 6.144864 6.774801 22 C 9.219723 7.474807 7.595531 7.342150 7.890767 23 C 9.218212 7.666760 7.632418 7.541543 7.940004 24 C 8.339237 6.828845 6.607386 6.601067 6.881266 25 C 7.372520 5.635386 5.354631 5.241003 5.571264 26 C 3.312730 2.514789 1.525449 2.537097 3.000092 27 C 3.714725 3.580272 2.535294 3.621695 3.665541 28 C 4.381191 4.715812 3.805695 4.765107 4.657537 29 C 4.703034 5.072918 4.347159 5.118546 5.098350 30 C 4.386485 4.384754 3.844005 4.416999 4.641242 31 C 3.696650 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625647 7.626156 33 H 1.080463 2.866003 3.582467 4.881409 5.917495 34 H 4.338333 2.647760 1.931231 2.503917 3.102244 35 H 4.929649 2.743645 2.164488 1.092105 2.154425 36 H 8.154752 5.766999 5.886578 4.952447 5.664171 37 H 8.592935 6.547771 6.816094 6.306859 7.048663 38 H 10.053799 8.333384 8.555019 8.272102 8.869217 39 H 8.586224 7.286613 6.950379 7.077773 7.223756 40 H 6.827523 5.151471 4.641232 4.617600 4.798686 41 H 3.987641 3.823206 2.730369 3.865650 3.818621 42 H 5.533648 6.119654 5.429922 6.168926 6.062164 43 H 5.039570 5.061268 4.689256 5.087834 5.352308 44 H 2.734937 1.090096 2.183881 2.822810 4.233000 45 H 3.301404 1.089498 2.177311 2.731745 4.177412 46 H 6.054640 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453573 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397761 26 C 3.869809 6.254696 5.767874 10.308126 6.777408 27 C 4.880026 7.248862 6.573118 10.557989 7.394237 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934504 9.560390 30 C 5.868091 8.212980 7.964357 12.740864 9.099207 31 C 4.528527 6.855001 6.612109 11.494056 7.768915 32 H 6.749536 7.925251 7.022332 8.811592 7.094419 33 H 5.745178 7.656571 7.228628 11.258637 8.076318 34 H 2.469006 4.220080 3.205841 7.110673 3.805752 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821474 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779344 4.020168 2.684689 4.592767 2.146740 41 H 4.903653 7.155054 6.305176 9.805950 6.940203 42 H 7.639349 10.053367 9.635628 13.953597 10.630647 43 H 6.506938 8.764962 8.657317 13.625817 9.867031 44 H 3.398066 5.168812 5.020382 9.876386 6.133997 45 H 2.560503 3.945787 3.543685 8.122122 4.482032 46 H 2.769921 4.798393 4.201927 8.595222 5.103485 47 H 2.685973 4.466555 4.389351 9.435899 5.581497 48 H 3.436685 5.699905 5.408053 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082731 9.042481 7.942119 6.732805 27 C 8.717601 9.627889 9.390104 8.176944 7.091263 28 C 10.097775 11.009909 10.750469 9.516768 8.453457 29 C 10.848434 11.859602 11.726858 10.548769 9.404951 30 C 10.320830 11.430480 11.459386 10.376041 9.145164 31 C 8.966040 10.097986 10.185426 9.152698 7.891692 32 H 7.855147 8.292053 8.021353 7.269242 6.775073 33 H 9.084509 10.038645 10.091986 9.193994 8.147655 34 H 5.126732 6.014299 5.856828 4.743235 3.560502 35 H 6.797680 8.066560 8.396303 7.543767 6.170800 36 H 2.929187 4.245964 5.260076 5.268889 4.273247 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282465 9.078487 8.709046 7.443249 6.458467 42 H 11.925488 12.926098 12.765308 11.566969 10.444332 43 H 11.040959 12.202752 12.315642 11.279286 10.015949 44 H 7.088946 8.242578 8.555220 7.784556 6.554336 45 H 5.413273 6.510762 6.810483 6.097337 4.912087 46 H 6.457261 7.444849 7.323644 6.168265 4.937952 47 H 6.777354 7.933158 8.086324 7.122079 5.809971 48 H 7.837644 8.941644 8.944152 7.835788 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656161 5.649894 6.484476 7.252523 7.258351 33 H 3.142396 3.628080 4.034497 4.052569 3.612984 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207997 37 H 8.336853 9.153573 10.518957 11.155266 10.503649 38 H 10.057951 10.648561 12.032163 12.851696 12.376177 39 H 8.168848 8.220422 9.508636 10.633635 10.601876 40 H 5.918532 6.160975 7.501509 8.502982 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955990 4.024019 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319327 3.650753 4.733166 5.439835 5.223303 47 H 4.010573 4.727223 5.639675 5.964328 5.413314 48 H 2.673696 3.195869 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509098 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949114 4.921875 0.000000 35 H 2.822892 7.125381 4.809200 3.502664 0.000000 36 H 7.853027 8.730483 8.587321 5.259501 5.208006 37 H 9.127638 8.313554 9.264185 5.654060 6.806379 38 H 11.028599 9.041832 10.877317 7.036114 8.933875 39 H 9.453477 7.321700 9.464014 5.025915 8.083236 40 H 7.140017 6.421435 7.561692 2.777085 5.630790 41 H 3.363077 5.298597 4.172479 3.177009 4.518752 42 H 3.383904 8.037458 4.816942 6.932152 6.048098 43 H 2.131886 8.047885 4.133103 6.555889 4.557094 44 H 2.787649 5.156052 2.701680 3.637422 2.575942 45 H 4.093568 4.586325 3.795194 2.552125 3.022841 46 H 4.244909 7.387749 6.231198 2.675526 3.059591 47 H 4.434741 8.578287 6.847060 3.910615 2.518632 48 H 3.076736 7.890723 5.746368 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317717 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829823 10.121385 7.384031 5.482504 42 H 11.088498 12.237658 13.923283 11.611188 9.522257 43 H 9.710567 11.139571 13.116398 11.558328 9.249060 44 H 6.064593 7.097569 9.047561 8.299445 6.114786 45 H 4.854284 5.511628 7.327033 6.669242 4.602853 46 H 5.806701 6.889499 8.470150 6.394112 4.056561 47 H 5.354183 6.961432 8.863251 7.540310 5.150465 48 H 6.693275 8.112035 9.929977 8.103326 5.716674 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491727 6.394763 6.057131 4.763916 4.402879 47 H 4.895604 6.878810 5.992311 4.923310 4.823435 48 H 3.557415 5.140402 4.555962 4.423721 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991197050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000042 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3134 1503. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000029 -0.000000442 -0.000000476 2 9 0.000000057 0.000000034 -0.000000055 3 9 0.000000589 0.000000864 0.000000393 4 8 0.000000099 0.000000251 0.000000058 5 7 -0.000000194 0.000000149 0.000000335 6 7 -0.000000307 0.000000102 0.000000509 7 7 -0.000000537 0.000000391 0.000000706 8 7 0.000000042 -0.000000222 -0.000000258 9 7 -0.000000414 -0.000000419 -0.000000011 10 6 -0.000000344 0.000000206 0.000000816 11 6 -0.000000169 0.000000335 0.000000528 12 6 -0.000000204 0.000000060 0.000000210 13 6 0.000000249 0.000000042 0.000000095 14 6 0.000000149 -0.000000157 -0.000000234 15 6 0.000000446 0.000000043 -0.000000409 16 6 -0.000000128 -0.000000184 -0.000000329 17 6 -0.000000255 -0.000000561 -0.000000464 18 6 -0.000000148 -0.000000388 -0.000000349 19 6 -0.000000420 -0.000000237 -0.000000203 20 6 -0.000000193 -0.000000381 -0.000000252 21 6 -0.000000368 -0.000000543 -0.000000234 22 6 -0.000000409 -0.000000587 -0.000000271 23 6 -0.000000262 -0.000000446 -0.000000081 24 6 -0.000000123 -0.000000193 -0.000000039 25 6 -0.000000027 -0.000000246 -0.000000197 26 6 0.000000253 0.000000297 0.000000107 27 6 0.000000375 0.000000495 0.000000193 28 6 0.000000579 0.000000630 0.000000213 29 6 0.000000457 0.000000617 0.000000244 30 6 0.000000360 0.000000415 0.000000108 31 6 0.000000277 0.000000252 0.000000009 32 1 -0.000000425 0.000000325 0.000000874 33 1 -0.000000152 0.000000233 0.000000587 34 1 0.000000071 0.000000088 0.000000010 35 1 0.000000114 -0.000000144 -0.000000282 36 1 -0.000000298 -0.000000753 -0.000000587 37 1 -0.000000493 -0.000000747 -0.000000384 38 1 -0.000000586 -0.000000728 -0.000000288 39 1 -0.000000032 -0.000000039 -0.000000035 40 1 0.000000063 -0.000000047 -0.000000135 41 1 0.000000388 0.000000526 0.000000251 42 1 0.000000604 0.000000738 0.000000280 43 1 0.000000349 0.000000362 0.000000083 44 1 -0.000000173 -0.000000096 0.000000143 45 1 -0.000000276 -0.000000106 0.000000100 46 1 0.000000453 0.000000128 -0.000000342 47 1 0.000000461 -0.000000074 -0.000000578 48 1 0.000000529 0.000000158 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000362 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 0.000000029 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= 2.00D-11 DEPred=-4.11D-11 R=-4.87D-01 Trust test=-4.87D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.13685719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79416 0.20584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 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0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.311743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928280 6.666315 2 9 0 -2.012121 10.806874 2.820634 3 9 0 2.347919 9.408343 -0.072982 4 8 0 1.087456 8.426220 4.446917 5 7 0 1.127613 11.186074 5.097253 6 7 0 2.117646 10.906749 5.974737 7 7 0 2.737445 12.579363 4.591090 8 7 0 -0.487015 7.382618 6.488845 9 7 0 3.761073 4.252790 12.000358 10 6 0 3.055621 11.765426 5.631102 11 6 0 1.519816 12.182358 4.282820 12 6 0 -0.105030 10.428597 5.106129 13 6 0 -0.056472 9.192654 4.168624 14 6 0 -1.346581 8.331817 4.367060 15 6 0 -1.353539 7.107233 3.441433 16 6 0 -1.470724 7.876732 5.798018 17 6 0 -2.190360 7.236006 8.031302 18 6 0 -0.870747 7.018996 7.765152 19 6 0 2.981807 4.724016 11.286734 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112262 6.381111 10.061845 22 6 0 0.818493 5.818547 10.917106 23 6 0 2.013410 5.306775 10.403154 24 6 0 2.264238 5.366851 9.030215 25 6 0 1.324741 5.928593 8.182376 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168247 9.311367 1.951941 28 6 0 1.265853 9.754695 0.644581 29 6 0 0.293959 10.539144 0.050134 30 6 0 -0.818774 10.888940 0.804417 31 6 0 -0.913279 10.444065 2.109440 32 1 0 4.001404 11.812056 6.152060 33 1 0 0.892609 12.581563 3.498826 34 1 0 0.947409 8.008157 5.317032 35 1 0 -2.208154 8.960415 4.132012 36 1 0 -2.740283 7.011972 8.932401 37 1 0 -1.024528 6.795732 10.475516 38 1 0 0.629825 5.780385 11.983602 39 1 0 3.192071 4.971391 8.633557 40 1 0 1.514458 5.970939 7.117133 41 1 0 1.950685 8.702575 2.383672 42 1 0 0.410661 10.865265 -0.976103 43 1 0 -1.614030 11.500583 0.395481 44 1 0 -0.926979 11.085917 4.822158 45 1 0 -0.255363 10.104995 6.135540 46 1 0 -0.463349 6.500798 3.615253 47 1 0 -2.237225 6.493059 3.627217 48 1 0 -1.365156 7.414050 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233166 4.794041 0.000000 5 N 5.467676 3.896757 5.601857 2.835726 0.000000 6 N 5.938922 5.197434 6.234834 3.090073 1.352097 7 N 7.652168 5.369787 5.653377 4.471225 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360026 9 N 9.344392 12.670955 13.203873 9.034390 10.132048 10 C 7.221316 5.873633 6.212347 4.052933 2.082753 11 C 6.630943 4.062576 5.230099 3.784500 1.345253 12 C 4.112750 3.000596 5.820745 2.422003 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847285 15 C 3.701178 3.808735 5.598841 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265462 17 C 1.719293 6.319329 9.539101 5.000849 5.934696 18 C 2.540949 6.332378 8.803700 4.101892 5.336259 19 C 8.190420 11.559209 12.303978 8.004871 9.138156 20 C 3.986013 7.618059 9.511221 4.779017 6.035008 21 C 4.702219 8.696664 10.859619 6.095014 7.019410 22 C 6.074579 9.922129 11.662239 6.981091 7.923167 23 C 6.760693 10.195617 11.255407 6.787126 7.968901 24 C 6.291611 9.297311 9.960365 5.634818 7.115017 25 C 4.977280 7.980009 9.017011 4.499788 6.099012 26 C 5.267775 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679129 29 C 7.827368 3.614604 2.347897 4.942246 5.156249 30 C 6.911644 2.344343 3.604156 4.792339 4.722833 31 C 5.598160 1.358265 4.058460 3.679462 3.693622 32 H 7.999967 6.947753 6.874809 4.781474 3.124604 33 H 6.828905 3.470868 4.994504 4.266582 2.134850 34 H 4.147482 4.777410 5.742317 0.975443 3.190601 35 H 2.841473 2.273224 6.216142 3.353443 4.124632 36 H 2.455448 7.230850 10.617406 6.063929 6.862368 37 H 4.426255 8.698380 11.378486 6.592645 7.268598 38 H 6.772886 10.779863 12.707287 8.000717 8.768755 39 H 7.115426 9.743026 9.808311 5.821786 7.442426 40 H 4.917061 7.367695 8.012999 3.652504 5.605996 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123936 43 H 7.343927 2.553640 4.504882 5.758808 5.451805 44 H 4.190516 2.293795 6.123856 3.357491 2.075345 45 H 3.522622 3.816731 6.768172 2.733660 2.039459 46 H 4.200984 4.644610 5.473584 2.608430 5.165200 47 H 3.440682 4.394342 6.573728 3.932241 5.958819 48 H 4.593707 3.480175 4.883789 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403497 0.000000 9 N 9.126014 11.192716 7.630127 0.000000 10 C 1.317273 1.358438 5.700439 9.874452 0.000000 11 C 2.201627 1.317294 5.650789 11.289893 2.085760 12 C 2.433803 3.601489 3.366869 10.030839 3.471661 13 C 3.305595 4.410697 2.974059 10.015586 4.294546 14 C 4.606058 5.896703 2.478267 10.049568 5.724234 15 C 5.736120 6.928352 3.180160 10.371224 6.777470 16 C 4.699855 6.424959 1.299644 8.886713 5.969724 17 C 6.021854 8.041752 2.302619 7.750647 7.334638 18 C 5.220221 7.349245 1.381460 6.858762 6.519136 19 C 8.196968 10.324623 6.490040 1.156965 9.031782 20 C 5.593669 7.829754 2.467054 5.385129 6.804537 21 C 6.492945 8.744616 3.729582 4.826003 7.658839 22 C 7.211422 9.455659 4.874440 3.504826 8.265105 23 C 7.140130 9.337818 5.087540 2.591576 8.097707 24 C 6.328342 8.482340 4.253384 3.507619 7.288486 25 C 5.503127 7.689331 2.874838 4.829183 6.601028 26 C 4.050944 4.386440 4.434768 11.359019 4.682194 27 C 4.430518 4.484115 5.200333 11.544810 4.808411 28 C 5.519361 5.071417 6.546352 12.862766 5.666719 29 C 6.209822 5.545575 7.213223 13.940839 6.346475 30 C 5.946014 5.462885 6.687083 13.797194 6.251084 31 C 4.933670 4.903659 5.360350 12.570271 5.468113 32 H 2.097515 2.150111 6.315002 9.560484 1.080776 33 H 3.230457 2.143937 6.154072 12.242246 3.145044 34 H 3.194350 4.962575 1.954998 8.166169 4.319754 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893224 8.935789 3.344482 7.700199 8.190629 37 H 6.857895 9.068036 4.065329 5.629713 8.050703 38 H 8.037393 10.262426 5.831538 3.484041 9.058668 39 H 6.591828 8.627251 4.893820 3.489341 7.429150 40 H 5.102071 7.179683 2.528532 5.643155 6.177342 41 H 4.216872 4.530031 4.953495 10.749825 4.598668 42 H 7.157492 6.272615 8.286139 14.944518 7.173651 43 H 6.738408 6.140215 7.440221 14.700184 7.020506 44 H 3.260411 3.963808 4.084831 10.963394 4.120343 45 H 2.509948 4.179081 2.754964 9.207396 3.738195 46 H 5.625042 6.938753 3.005944 9.654495 6.645533 47 H 6.629963 7.919563 3.470370 10.540772 7.734832 48 H 6.094972 6.952544 4.187812 11.337943 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806024 4.827238 3.916559 4.667306 18 C 6.670962 4.391139 4.280520 3.673819 4.351484 19 C 10.335332 8.959391 8.936854 8.923735 9.274896 20 C 7.370391 5.364962 5.292841 4.938518 5.488152 21 C 8.349567 6.398540 6.529773 6.144865 6.774796 22 C 9.219745 7.474818 7.595537 7.342151 7.890761 23 C 9.218230 7.666768 7.632420 7.541542 7.939997 24 C 8.339248 6.828848 6.607385 6.601065 6.881259 25 C 7.372528 5.635386 5.354629 5.241000 5.571258 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714726 3.580271 2.535294 3.621696 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657538 29 C 4.703032 5.072919 4.347160 5.118546 5.098350 30 C 4.386481 4.384754 3.844005 4.416999 4.641243 31 C 3.696646 3.103812 2.557418 3.121889 3.619736 32 H 3.128812 4.457660 5.221268 6.625649 7.626157 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338341 2.647762 1.931231 2.503916 3.102241 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154749 5.766995 5.886577 4.952447 5.664173 37 H 8.592956 6.547785 6.816103 6.306862 7.048659 38 H 10.053824 8.333398 8.555026 8.272103 8.869211 39 H 8.586233 7.286613 6.950376 7.077770 7.223749 40 H 6.827524 5.151465 4.641226 4.617596 4.798681 41 H 3.987644 3.823205 2.730369 3.865650 3.818622 42 H 5.533646 6.119654 5.429922 6.168926 6.062164 43 H 5.039565 5.061269 4.689257 5.087833 5.352308 44 H 2.734935 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054644 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158730 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254695 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573118 10.557990 7.394238 28 C 6.129724 8.535388 7.921594 11.895699 8.771851 29 C 6.575767 8.987859 8.559760 12.934505 9.560390 30 C 5.868090 8.212980 7.964358 12.740866 9.099208 31 C 4.528527 6.855000 6.612109 11.494058 7.768916 32 H 6.749541 7.925258 7.022346 8.811626 7.094440 33 H 5.745177 7.656566 7.228631 11.258654 8.076326 34 H 2.469006 4.220080 3.205842 7.110674 3.805754 35 H 2.119846 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182471 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903654 7.155054 6.305176 9.805950 6.940204 42 H 7.639349 10.053366 9.635628 13.953598 10.630648 43 H 6.506938 8.764961 8.657317 13.625820 9.867032 44 H 3.398063 5.168805 5.020381 9.876393 6.133999 45 H 2.560504 3.945785 3.543687 8.122130 4.482037 46 H 2.769921 4.798394 4.201924 8.595212 5.103478 47 H 2.685973 4.466557 4.389348 9.435889 5.581491 48 H 3.436685 5.699906 5.408051 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082735 9.042483 7.942118 6.732803 27 C 8.717605 9.627892 9.390105 8.176942 7.091261 28 C 10.097778 11.009912 10.750470 9.516765 8.453454 29 C 10.848438 11.859606 11.726859 10.548767 9.404949 30 C 10.320835 11.430486 11.459388 10.376039 9.145161 31 C 8.966045 10.097992 10.185429 9.152697 7.891691 32 H 7.855178 8.292088 8.021384 7.269263 6.775090 33 H 9.084524 10.038663 10.092001 9.194004 8.147661 34 H 5.126736 6.014303 5.856830 4.743234 3.560500 35 H 6.797683 8.066563 8.396304 7.543765 6.170798 36 H 2.929185 4.245963 5.260077 5.268892 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078489 8.709046 7.443246 6.458464 42 H 11.925493 12.926102 12.765309 11.566967 10.444329 43 H 11.040964 12.202758 12.315645 11.279285 10.015947 44 H 7.088955 8.242588 8.555226 7.784557 6.554334 45 H 5.413285 6.510773 6.810490 6.097339 4.912087 46 H 6.457254 7.444840 7.323635 6.168256 4.937945 47 H 6.777347 7.933150 8.086315 7.122072 5.809966 48 H 7.837640 8.941638 8.944146 7.835781 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252514 7.258343 33 H 3.142398 3.628087 4.034503 4.052572 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308603 8.324100 9.605187 10.027075 9.207996 37 H 8.336861 9.153579 10.518963 11.155274 10.503658 38 H 10.057958 10.648566 12.032168 12.851702 12.376184 39 H 8.168844 8.220417 9.508631 10.633630 10.601872 40 H 5.918525 6.160968 7.501503 8.502975 8.335531 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319328 3.650755 4.733168 5.439837 5.223305 47 H 4.010574 4.727224 5.639676 5.964329 5.413314 48 H 2.673697 3.195870 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949122 4.921882 0.000000 35 H 2.822892 7.125382 4.809196 3.502663 0.000000 36 H 7.853025 8.730489 8.587315 5.259501 5.208006 37 H 9.127647 8.313589 9.264202 5.654066 6.806385 38 H 11.028606 9.041874 10.877338 7.036120 8.933879 39 H 9.453474 7.321717 9.464021 5.025912 8.083233 40 H 7.140011 6.421441 7.561692 2.777078 5.630787 41 H 3.363077 5.298591 4.172487 3.177008 4.518752 42 H 3.383904 8.037447 4.816944 6.932151 6.048098 43 H 2.131886 8.047876 4.133099 6.555889 4.557093 44 H 2.787652 5.156052 2.701678 3.637422 2.575941 45 H 4.093569 4.586326 3.795193 2.552126 3.022844 46 H 4.244910 7.387751 6.231202 2.675522 3.059591 47 H 4.434741 8.578289 6.847059 3.910613 2.518632 48 H 3.076737 7.890722 5.746370 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710017 2.458075 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829829 10.121389 7.384025 5.482498 42 H 11.088497 12.237665 13.923290 11.611182 9.522251 43 H 9.710565 11.139580 13.116406 11.558324 9.249054 44 H 6.064585 7.097581 9.047573 8.299444 6.114779 45 H 4.854281 5.511644 7.327048 6.669241 4.602848 46 H 5.806702 6.889493 8.470141 6.394103 4.056554 47 H 5.354186 6.961426 8.863241 7.540303 5.150461 48 H 6.693277 8.112033 9.929971 8.103318 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491729 6.394764 6.057132 4.763915 4.402879 47 H 4.895606 6.878811 5.992310 4.923309 4.823437 48 H 3.557416 5.140403 4.555963 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988765101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000018 0.000002 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 3.22D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2811 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3513 3435. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000089 -0.000000560 -0.000000547 2 9 0.000000124 0.000000046 -0.000000032 3 9 0.000000628 0.000000853 0.000000373 4 8 0.000000101 0.000000190 0.000000093 5 7 -0.000000213 0.000000052 0.000000379 6 7 -0.000000382 0.000000226 0.000000534 7 7 -0.000000307 0.000000346 0.000000717 8 7 0.000000018 -0.000000199 -0.000000152 9 7 -0.000000408 -0.000000328 -0.000000051 10 6 -0.000000381 0.000000227 0.000000751 11 6 -0.000000223 0.000000327 0.000000646 12 6 -0.000000183 -0.000000024 0.000000164 13 6 0.000000138 0.000000119 -0.000000018 14 6 0.000000168 -0.000000056 -0.000000244 15 6 0.000000462 0.000000058 -0.000000370 16 6 -0.000000004 -0.000000224 -0.000000331 17 6 -0.000000166 -0.000000596 -0.000000482 18 6 -0.000000131 -0.000000379 -0.000000348 19 6 -0.000000247 -0.000000488 0.000000045 20 6 -0.000000195 -0.000000403 -0.000000257 21 6 -0.000000388 -0.000000544 -0.000000375 22 6 -0.000000453 -0.000000527 -0.000000210 23 6 -0.000000351 -0.000000338 -0.000000182 24 6 -0.000000133 -0.000000203 -0.000000190 25 6 -0.000000152 -0.000000193 -0.000000151 26 6 0.000000207 0.000000292 0.000000084 27 6 0.000000359 0.000000495 0.000000196 28 6 0.000000529 0.000000628 0.000000258 29 6 0.000000500 0.000000623 0.000000233 30 6 0.000000357 0.000000410 0.000000115 31 6 0.000000231 0.000000217 0.000000080 32 1 -0.000000450 0.000000325 0.000000856 33 1 -0.000000193 0.000000272 0.000000520 34 1 0.000000077 0.000000077 0.000000041 35 1 0.000000133 -0.000000115 -0.000000309 36 1 -0.000000296 -0.000000744 -0.000000577 37 1 -0.000000468 -0.000000695 -0.000000383 38 1 -0.000000544 -0.000000690 -0.000000254 39 1 -0.000000036 -0.000000074 -0.000000019 40 1 0.000000040 -0.000000083 -0.000000137 41 1 0.000000385 0.000000521 0.000000225 42 1 0.000000603 0.000000747 0.000000270 43 1 0.000000355 0.000000371 0.000000080 44 1 -0.000000202 -0.000000050 0.000000110 45 1 -0.000000252 -0.000000140 0.000000101 46 1 0.000000455 0.000000124 -0.000000340 47 1 0.000000450 -0.000000074 -0.000000567 48 1 0.000000527 0.000000183 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000856 RMS 0.000000359 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 0.000000035 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=-3.31D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.25404804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 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2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09337 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.819019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928245 6.666297 2 9 0 -2.012125 10.806871 2.820640 3 9 0 2.347920 9.408370 -0.072984 4 8 0 1.087457 8.426219 4.446913 5 7 0 1.127606 11.186065 5.097265 6 7 0 2.117626 10.906745 5.974764 7 7 0 2.737443 12.579357 4.591124 8 7 0 -0.487010 7.382610 6.488836 9 7 0 3.761076 4.252816 12.000367 10 6 0 3.055605 11.765422 5.631141 11 6 0 1.519818 12.182350 4.282838 12 6 0 -0.105038 10.428590 5.106130 13 6 0 -0.056473 9.192650 4.168620 14 6 0 -1.346578 8.331806 4.367049 15 6 0 -1.353529 7.107228 3.441417 16 6 0 -1.470723 7.876715 5.798005 17 6 0 -2.190360 7.235979 8.031287 18 6 0 -0.870744 7.018985 7.765141 19 6 0 2.981810 4.724035 11.286739 20 6 0 0.123783 6.437849 8.684448 21 6 0 -0.112222 6.381197 10.061847 22 6 0 0.818533 5.818640 10.917113 23 6 0 2.013413 5.306787 10.403155 24 6 0 2.264205 5.366776 9.030206 25 6 0 1.324709 5.928513 8.182363 26 6 0 0.058015 9.654072 2.719146 27 6 0 1.168247 9.311378 1.951937 28 6 0 1.265852 9.754715 0.644580 29 6 0 0.293956 10.539165 0.050138 30 6 0 -0.818778 10.888953 0.804423 31 6 0 -0.913282 10.444069 2.109443 32 1 0 4.001380 11.812053 6.152113 33 1 0 0.892622 12.581551 3.498833 34 1 0 0.947411 8.008154 5.317027 35 1 0 -2.208154 8.960402 4.132001 36 1 0 -2.740282 7.011932 8.932383 37 1 0 -1.024457 6.795886 10.475519 38 1 0 0.629895 5.780546 11.983617 39 1 0 3.192010 4.971254 8.633543 40 1 0 1.514396 5.970794 7.117111 41 1 0 1.950687 8.702585 2.383665 42 1 0 0.410658 10.865292 -0.976097 43 1 0 -1.614035 11.500596 0.395490 44 1 0 -0.926985 11.085911 4.822157 45 1 0 -0.255375 10.104983 6.135539 46 1 0 -0.463339 6.500793 3.615237 47 1 0 -2.237215 6.493052 3.627192 48 1 0 -1.365141 7.414052 2.394243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233164 4.794044 0.000000 5 N 5.467680 3.896758 5.601861 2.835722 0.000000 6 N 5.938917 5.197434 6.234855 3.090078 1.352096 7 N 7.652171 5.369797 5.653388 4.471220 2.188382 8 N 2.551974 5.244730 7.429536 2.781639 4.360014 9 N 9.344388 12.670946 13.203884 9.034390 10.132025 10 C 7.221312 5.873638 6.212371 4.052935 2.082753 11 C 6.630951 4.062584 5.230095 3.784492 1.345254 12 C 4.112755 3.000590 5.820745 2.422003 1.446810 13 C 4.043144 2.871817 4.880455 1.404792 2.497624 14 C 2.845479 2.993372 5.875560 2.437175 3.847284 15 C 3.701176 3.808736 5.598838 2.951131 5.053195 16 C 1.736481 4.212319 7.169136 2.944773 4.265459 17 C 1.719293 6.319325 9.539102 5.000849 5.934691 18 C 2.540947 6.332370 8.803701 4.101889 5.336246 19 C 8.190416 11.559200 12.303988 8.004871 9.138134 20 C 3.986011 7.618050 9.511225 4.779015 6.034989 21 C 4.702220 8.696625 10.859598 6.094983 7.019330 22 C 6.074579 9.922094 11.662222 6.981066 7.923094 23 C 6.760689 10.195607 11.255415 6.787125 7.968879 24 C 6.291604 9.297329 9.960399 5.634847 7.115055 25 C 4.977273 7.980031 9.017046 4.499823 6.099060 26 C 5.267775 2.371651 3.619395 2.356386 3.024315 27 C 6.426004 3.620208 2.345494 2.648573 3.661856 28 C 7.587517 4.072764 1.343772 4.031682 4.679133 29 C 7.827368 3.614604 2.347897 4.942248 5.156253 30 C 6.911643 2.344343 3.604157 4.792340 4.722836 31 C 5.598159 1.358265 4.058460 3.679462 3.693625 32 H 7.999959 6.947759 6.874842 4.781478 3.124603 33 H 6.828917 3.470878 4.994482 4.266568 2.134850 34 H 4.147482 4.777407 5.742321 0.975443 3.190593 35 H 2.841475 2.273223 6.216139 3.353442 4.124634 36 H 2.455450 7.230848 10.617408 6.063929 6.862366 37 H 4.426257 8.698313 11.378440 6.592591 7.268470 38 H 6.772888 10.779812 12.707255 8.000678 8.768648 39 H 7.115418 9.743064 9.808369 5.821838 7.442507 40 H 4.917050 7.367744 8.013062 3.652581 5.606107 41 H 6.571879 4.508087 2.586706 2.253561 3.769452 42 H 8.859229 4.504276 2.586739 5.984662 6.123940 43 H 7.343926 2.553642 4.504882 5.758809 5.451809 44 H 4.190529 2.293787 6.123850 3.357491 2.075345 45 H 3.522626 3.816723 6.768174 2.733662 2.039458 46 H 4.200980 4.644612 5.473587 2.608432 5.165199 47 H 3.440679 4.394340 6.573724 3.932242 5.958818 48 H 4.593706 3.480176 4.883783 3.354575 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412247 6.403482 0.000000 9 N 9.125985 11.192676 7.630127 0.000000 10 C 1.317273 1.358438 5.700421 9.874411 0.000000 11 C 2.201627 1.317294 5.650778 11.289864 2.085760 12 C 2.433802 3.601490 3.366863 10.030829 3.471660 13 C 3.305599 4.410698 2.974056 10.015584 4.294549 14 C 4.606058 5.896705 2.478267 10.049569 5.724235 15 C 5.736122 6.928353 3.180166 10.371234 6.777472 16 C 4.699847 6.424956 1.299645 8.886713 5.969717 17 C 6.021839 8.041744 2.302619 7.750642 7.334623 18 C 5.220199 7.349227 1.381459 6.858761 6.519113 19 C 8.196938 10.324585 6.490040 1.156965 9.031742 20 C 5.593641 7.829728 2.467054 5.385127 6.804505 21 C 6.492846 8.744517 3.729571 4.826003 7.658731 22 C 7.211329 9.455562 4.874432 3.504826 8.264999 23 C 7.140100 9.337783 5.087539 2.591577 8.097669 24 C 6.328385 8.482377 4.253391 3.507619 7.288527 25 C 5.503181 7.689378 2.874849 4.829183 6.601079 26 C 4.050955 4.386448 4.434767 11.359019 4.682207 27 C 4.430536 4.484124 5.200333 11.544815 4.808429 28 C 5.519380 5.071429 6.546352 12.862773 5.666741 29 C 6.209837 5.545589 7.213222 13.940842 6.346495 30 C 5.946025 5.462900 6.687081 13.797193 6.251100 31 C 4.933678 4.903671 5.360347 12.570268 5.468125 32 H 2.097514 2.150111 6.314982 9.560434 1.080776 33 H 3.230456 2.143938 6.154063 12.242220 3.145044 34 H 3.194346 4.962564 1.954995 8.166169 4.319746 35 H 5.088850 6.145450 3.317594 10.940944 6.150018 36 H 6.893210 8.935783 3.344482 7.700189 8.190615 37 H 6.857743 9.067884 4.065309 5.629716 8.050540 38 H 8.037261 10.262287 5.831527 3.484040 9.058518 39 H 6.591924 8.627342 4.893833 3.489340 7.429249 40 H 5.102201 7.179802 2.528553 5.643157 6.177471 41 H 4.216893 4.530036 4.953496 10.749834 4.598687 42 H 7.157508 6.272631 8.286139 14.944523 7.173672 43 H 6.738416 6.140231 7.440219 14.700181 7.020521 44 H 3.260408 3.963809 4.084830 10.963385 4.120341 45 H 2.509941 4.179079 2.754957 9.207386 3.738190 46 H 5.625047 6.938753 3.005949 9.654507 6.645536 47 H 6.629964 7.919564 3.470380 10.540789 7.734833 48 H 6.094973 6.952543 4.187815 11.337951 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381722 1.552041 0.000000 14 C 4.801043 2.546402 1.563585 0.000000 15 C 5.892451 3.919368 2.561282 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481805 17 C 7.230691 4.806024 4.827239 3.916560 4.667309 18 C 6.670949 4.391133 4.280516 3.673819 4.351489 19 C 10.335305 8.959381 8.936851 8.923736 9.274905 20 C 7.370372 5.364953 5.292837 4.938519 5.488159 21 C 8.349484 6.398481 6.529740 6.144854 6.774811 22 C 9.219665 7.474767 7.595508 7.342142 7.890776 23 C 9.218205 7.666758 7.632417 7.541542 7.940005 24 C 8.339285 6.828883 6.607411 6.601075 6.881260 25 C 7.372574 5.635430 5.354660 5.241012 5.571256 26 C 3.312732 2.514788 1.525448 2.537096 3.000091 27 C 3.714724 3.580272 2.535294 3.621695 3.665540 28 C 4.381190 4.715811 3.805695 4.765106 4.657536 29 C 4.703035 5.072916 4.347159 5.118545 5.098350 30 C 4.386488 4.384751 3.844004 4.416998 4.641243 31 C 3.696653 3.103809 2.557417 3.121888 3.619735 32 H 3.128811 4.457659 5.221273 6.625650 7.626160 33 H 1.080463 2.866003 3.582464 4.881409 5.917492 34 H 4.338331 2.647760 1.931231 2.503916 3.102243 35 H 4.929653 2.743647 2.164489 1.092104 2.154424 36 H 8.154750 5.766998 5.886578 4.952449 5.664175 37 H 8.592825 6.547687 6.816043 6.306838 7.048674 38 H 10.053709 8.333322 8.554983 8.272090 8.869230 39 H 8.586314 7.286679 6.950423 7.077787 7.223745 40 H 6.827633 5.151558 4.641292 4.617618 4.798667 41 H 3.987640 3.823208 2.730370 3.865650 3.818618 42 H 5.533649 6.119652 5.429922 6.168926 6.062164 43 H 5.039573 5.061265 4.689256 5.087833 5.352310 44 H 2.734939 1.090096 2.183881 2.822813 4.233002 45 H 3.301404 1.089498 2.177312 2.731746 4.177413 46 H 6.054642 4.216483 2.778105 2.167474 1.091061 47 H 6.849328 4.714010 3.512351 2.172934 1.092074 48 H 5.884424 4.246131 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718309 3.028611 2.501397 3.717470 1.398619 22 C 5.973410 4.403440 3.772190 2.452458 2.418862 23 C 6.320691 5.198004 4.267212 1.434613 2.793557 24 C 5.540451 4.933042 3.762724 2.453572 2.418296 25 C 4.158736 3.753398 2.486607 3.719396 1.397761 26 C 3.869808 6.254695 5.767872 10.308128 6.777407 27 C 4.880026 7.248863 6.573118 10.557995 7.394239 28 C 6.129724 8.535389 7.921593 11.895705 8.771852 29 C 6.575767 8.987858 8.559758 12.934508 9.560390 30 C 5.868089 8.212978 7.964354 12.740864 9.099205 31 C 4.528525 6.854999 6.612105 11.494055 7.768912 32 H 6.749532 7.925238 7.022318 8.811578 7.094403 33 H 5.745178 7.656569 7.228623 11.258630 8.076310 34 H 2.469005 4.220079 3.205839 7.110673 3.805751 35 H 2.119847 4.263611 4.330989 9.801674 5.703154 36 H 3.490552 1.079160 2.204014 6.596954 2.931537 37 H 4.821460 2.743589 2.723885 4.582665 2.157447 38 H 6.860635 5.068830 4.645556 2.670835 3.401869 39 H 6.182480 5.870400 4.631770 2.672966 3.401104 40 H 3.779353 4.020152 2.684686 4.592767 2.146740 41 H 4.903654 7.155056 6.305177 9.805958 6.940207 42 H 7.639349 10.053366 9.635627 13.953602 10.630648 43 H 6.506937 8.764959 8.657313 13.625817 9.867028 44 H 3.398068 5.168811 5.020379 9.876385 6.133994 45 H 2.560503 3.945784 3.543680 8.122120 4.482027 46 H 2.769921 4.798395 4.201929 8.595224 5.103487 47 H 2.685976 4.466563 4.389359 9.435906 5.581505 48 H 3.436685 5.699909 5.408054 10.257127 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782219 2.419621 1.396956 0.000000 25 C 2.408766 2.783370 2.406819 1.384572 0.000000 26 C 8.040892 9.082709 9.042481 7.942144 6.732833 27 C 8.717580 9.627871 9.390108 8.176973 7.091294 28 C 10.097753 11.009892 10.750474 9.516797 8.453487 29 C 10.848409 11.859582 11.726861 10.548796 9.404979 30 C 10.320803 11.430457 11.459386 10.376065 9.145189 31 C 8.966011 10.097962 10.185425 9.152720 7.891717 32 H 7.855058 8.291969 8.021338 7.269305 6.775141 33 H 9.084451 10.038593 10.091978 9.194036 8.147703 34 H 5.126707 6.014278 5.856828 4.743260 3.560535 35 H 6.797668 8.066551 8.396303 7.543775 6.170810 36 H 2.929200 4.245971 5.260067 5.268871 4.273228 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400708 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389397 2.141724 1.082834 41 H 8.282446 9.078472 8.709053 7.443280 6.458500 42 H 11.925465 12.926079 12.765312 11.566996 10.444360 43 H 11.040931 12.202728 12.315641 11.279309 10.015973 44 H 7.088902 8.242541 8.555218 7.784592 6.554377 45 H 5.413222 6.510720 6.810480 6.097376 4.912134 46 H 6.457273 7.444859 7.323646 6.168256 4.937940 47 H 6.777381 7.933183 8.086331 7.122067 5.809956 48 H 7.837649 8.941649 8.944152 7.835783 6.553201 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656171 5.649911 6.484495 7.252540 7.258363 33 H 3.142390 3.628069 4.034485 4.052560 3.612980 34 H 3.201415 3.615383 4.998364 5.879893 5.637554 35 H 2.759142 4.034346 4.986157 5.041295 4.089309 36 H 7.308604 8.324102 9.605188 10.027076 9.207996 37 H 8.336804 9.153529 10.518913 11.155219 10.503599 38 H 10.057916 10.648530 12.032132 12.851662 12.376140 39 H 8.168893 8.220472 9.508686 10.633682 10.601920 40 H 5.918588 6.161034 7.501565 8.503034 8.335587 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728194 3.972042 4.902322 4.955985 4.024013 45 H 3.460243 4.489881 5.708542 6.125552 5.417825 46 H 3.319331 3.650757 4.733171 5.439841 5.223308 47 H 4.010571 4.727220 5.639672 5.964325 5.413310 48 H 2.673691 3.195862 3.932193 4.244262 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509106 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949115 4.921869 0.000000 35 H 2.822889 7.125383 4.809203 3.502664 0.000000 36 H 7.853025 8.730468 8.587323 5.259500 5.208009 37 H 9.127586 8.313412 9.264084 5.654015 6.806356 38 H 11.028561 9.041705 10.877235 7.036083 8.933861 39 H 9.453519 7.321825 9.464093 5.025959 8.083251 40 H 7.140067 6.421575 7.561789 2.777158 5.630809 41 H 3.363076 5.298617 4.172468 3.177013 4.518750 42 H 3.383904 8.037476 4.816932 6.932154 6.048095 43 H 2.131886 8.047894 4.133102 6.555890 4.557091 44 H 2.787645 5.156050 2.701683 3.637423 2.575946 45 H 4.093565 4.586320 3.795195 2.552127 3.022842 46 H 4.244913 7.387756 6.231195 2.675527 3.059591 47 H 4.434738 8.578291 6.847057 3.910617 2.518629 48 H 3.076734 7.890726 5.746361 3.774059 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317757 0.000000 38 H 4.710035 2.458080 0.000000 39 H 6.280586 4.949823 4.294459 0.000000 40 H 4.741462 4.290158 4.949890 2.472456 0.000000 41 H 8.230991 8.829784 10.121358 7.384084 5.482567 42 H 11.088498 12.237611 13.923250 11.611236 9.522309 43 H 9.710566 11.139519 13.116359 11.558370 9.249107 44 H 6.064595 7.097487 9.047502 8.299507 6.114865 45 H 4.854283 5.511537 7.326969 6.669308 4.602944 46 H 5.806701 6.889514 8.470165 6.394096 4.056532 47 H 5.354192 6.961470 8.863285 7.540286 5.150425 48 H 6.693280 8.112041 9.929985 8.103317 5.716660 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954637 4.498820 0.000000 45 H 4.572745 7.183108 6.061506 1.771511 0.000000 46 H 3.491729 6.394769 6.057136 4.763919 4.402881 47 H 4.895602 6.878807 5.992308 4.923312 4.823437 48 H 3.557406 5.140400 4.555964 4.423720 4.740252 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990562331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000069 0.000007 -0.000017 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2425 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000305 -0.000000443 -0.000000441 2 9 -0.000000003 0.000000070 -0.000000200 3 9 0.000000738 0.000000799 0.000000267 4 8 0.000000430 0.000000205 0.000000013 5 7 -0.000000634 0.000000539 0.000000374 6 7 0.000000076 -0.000000001 0.000000496 7 7 -0.000000351 0.000000297 0.000000760 8 7 -0.000000274 -0.000000180 -0.000000581 9 7 -0.000000528 -0.000000335 -0.000000150 10 6 -0.000000261 0.000000380 0.000000909 11 6 -0.000000512 -0.000000147 0.000000517 12 6 0.000000028 0.000000002 -0.000000027 13 6 -0.000000259 0.000000100 0.000000372 14 6 0.000000339 0.000000095 -0.000000194 15 6 0.000000088 0.000000005 -0.000000363 16 6 0.000000131 -0.000000341 -0.000000153 17 6 -0.000000238 -0.000000345 -0.000000599 18 6 -0.000000060 -0.000000547 -0.000000192 19 6 -0.000000244 -0.000000393 0.000000029 20 6 -0.000000244 -0.000000309 -0.000000360 21 6 -0.000000368 -0.000000702 -0.000000156 22 6 -0.000000664 -0.000000465 -0.000000321 23 6 -0.000000178 -0.000000472 -0.000000064 24 6 -0.000000269 -0.000000112 -0.000000228 25 6 0.000000251 -0.000000212 -0.000000248 26 6 0.000000396 0.000000211 0.000000073 27 6 0.000000522 0.000000370 0.000000206 28 6 0.000000301 0.000000758 0.000000464 29 6 0.000000519 0.000000569 0.000000062 30 6 0.000000398 0.000000387 0.000000204 31 6 0.000000221 0.000000417 -0.000000098 32 1 -0.000000395 0.000000335 0.000000874 33 1 -0.000000094 0.000000385 0.000000592 34 1 0.000000125 0.000000114 -0.000000089 35 1 0.000000059 -0.000000128 -0.000000196 36 1 -0.000000327 -0.000000671 -0.000000624 37 1 -0.000000440 -0.000000809 -0.000000287 38 1 -0.000000615 -0.000000731 -0.000000215 39 1 0.000000072 -0.000000049 -0.000000067 40 1 0.000000136 -0.000000074 -0.000000050 41 1 0.000000385 0.000000559 0.000000305 42 1 0.000000594 0.000000734 0.000000330 43 1 0.000000298 0.000000369 0.000000123 44 1 -0.000000178 -0.000000163 0.000000196 45 1 -0.000000355 -0.000000143 0.000000098 46 1 0.000000575 0.000000108 -0.000000319 47 1 0.000000567 -0.000000077 -0.000000610 48 1 0.000000546 0.000000041 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000909 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000106 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 6.59D-11 DEPred=-2.82D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.46935514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32033 0.67967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.804486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928264 6.666307 2 9 0 -2.012122 10.806875 2.820637 3 9 0 2.347918 9.408351 -0.072983 4 8 0 1.087455 8.426218 4.446915 5 7 0 1.127611 11.186068 5.097259 6 7 0 2.117639 10.906744 5.974748 7 7 0 2.737448 12.579355 4.591103 8 7 0 -0.487014 7.382615 6.488841 9 7 0 3.761077 4.252806 12.000361 10 6 0 3.055618 11.765419 5.631117 11 6 0 1.519820 12.182352 4.282827 12 6 0 -0.105033 10.428594 5.106130 13 6 0 -0.056474 9.192653 4.168622 14 6 0 -1.346582 8.331814 4.367056 15 6 0 -1.353539 7.107232 3.441427 16 6 0 -1.470725 7.876726 5.798013 17 6 0 -2.190361 7.235994 8.031295 18 6 0 -0.870747 7.018991 7.765147 19 6 0 2.981811 4.724028 11.286736 20 6 0 0.123780 6.437851 8.684452 21 6 0 -0.112250 6.381138 10.061844 22 6 0 0.818506 5.818578 10.917108 23 6 0 2.013413 5.306783 10.403155 24 6 0 2.264230 5.366832 9.030212 25 6 0 1.324732 5.928571 8.182372 26 6 0 0.058015 9.654070 2.719147 27 6 0 1.168246 9.311370 1.951939 28 6 0 1.265852 9.754702 0.644580 29 6 0 0.293958 10.539153 0.050136 30 6 0 -0.818775 10.888947 0.804420 31 6 0 -0.913280 10.444068 2.109441 32 1 0 4.001398 11.812047 6.152081 33 1 0 0.892618 12.581556 3.498829 34 1 0 0.947409 8.008155 5.317030 35 1 0 -2.208155 8.960412 4.132009 36 1 0 -2.740284 7.011954 8.932393 37 1 0 -1.024507 6.795778 10.475515 38 1 0 0.629847 5.780437 11.983606 39 1 0 3.192055 4.971355 8.633553 40 1 0 1.514440 5.970897 7.117126 41 1 0 1.950684 8.702576 2.383669 42 1 0 0.410661 10.865276 -0.976100 43 1 0 -1.614030 11.500591 0.395485 44 1 0 -0.926980 11.085916 4.822158 45 1 0 -0.255368 10.104990 6.135540 46 1 0 -0.463348 6.500797 3.615245 47 1 0 -2.237224 6.493058 3.627208 48 1 0 -1.365154 7.414052 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467680 3.896758 5.601859 2.835724 0.000000 6 N 5.938922 5.197434 6.234843 3.090075 1.352097 7 N 7.652172 5.369791 5.653379 4.471220 2.188382 8 N 2.551974 5.244734 7.429535 2.781640 4.360020 9 N 9.344391 12.670951 13.203875 9.034388 10.132033 10 C 7.221317 5.873636 6.212356 4.052932 2.082753 11 C 6.630949 4.062580 5.230096 3.784495 1.345253 12 C 4.112755 3.000594 5.820745 2.422003 1.446810 13 C 4.043144 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701176 3.808736 5.598839 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265461 17 C 1.719293 6.319329 9.539101 5.000849 5.934695 18 C 2.540948 6.332376 8.803700 4.101890 5.336253 19 C 8.190420 11.559205 12.303980 8.004870 9.138142 20 C 3.986013 7.618056 9.511221 4.779016 6.034998 21 C 4.702220 8.696651 10.859612 6.095004 7.019382 22 C 6.074579 9.922117 11.662232 6.981082 7.923139 23 C 6.760692 10.195612 11.255408 6.787124 7.968887 24 C 6.291609 9.297316 9.960374 5.634825 7.115022 25 C 4.977278 7.980015 9.017020 4.499797 6.099021 26 C 5.267776 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648571 3.661854 28 C 7.587517 4.072764 1.343772 4.031680 4.679131 29 C 7.827369 3.614604 2.347897 4.942246 5.156251 30 C 6.911645 2.344343 3.604156 4.792339 4.722834 31 C 5.598161 1.358265 4.058460 3.679462 3.693623 32 H 7.999966 6.947756 6.874821 4.781474 3.124604 33 H 6.828913 3.470872 4.994494 4.266575 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190596 35 H 2.841474 2.273225 6.216141 3.353442 4.124633 36 H 2.455449 7.230851 10.617406 6.063929 6.862368 37 H 4.426256 8.698359 11.378471 6.592628 7.268556 38 H 6.772887 10.779846 12.707276 8.000704 8.768717 39 H 7.115424 9.743036 9.808327 5.821800 7.442444 40 H 4.917058 7.367709 8.013017 3.652525 5.606024 41 H 6.571879 4.508087 2.586707 2.253558 3.769450 42 H 8.859231 4.504276 2.586739 5.984660 6.123938 43 H 7.343929 2.553641 4.504882 5.758809 5.451807 44 H 4.190525 2.293792 6.123854 3.357491 2.075345 45 H 3.522626 3.816728 6.768173 2.733661 2.039458 46 H 4.200981 4.644611 5.473583 2.608431 5.165199 47 H 3.440678 4.394342 6.573726 3.932241 5.958818 48 H 4.593705 3.480175 4.883787 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403489 0.000000 9 N 9.125995 11.192691 7.630127 0.000000 10 C 1.317273 1.358438 5.700429 9.874426 0.000000 11 C 2.201627 1.317294 5.650783 11.289874 2.085760 12 C 2.433803 3.601489 3.366866 10.030832 3.471660 13 C 3.305596 4.410696 2.974057 10.015584 4.294547 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736121 6.928351 3.180163 10.371230 6.777470 16 C 4.699851 6.424957 1.299644 8.886713 5.969721 17 C 6.021849 8.041750 2.302619 7.750646 7.334633 18 C 5.220211 7.349236 1.381459 6.858762 6.519125 19 C 8.196949 10.324600 6.490040 1.156965 9.031758 20 C 5.593655 7.829740 2.467054 5.385129 6.804521 21 C 6.492909 8.744580 3.729579 4.826003 7.658799 22 C 7.211386 9.455621 4.874437 3.504826 8.265063 23 C 7.140112 9.337798 5.087540 2.591577 8.097685 24 C 6.328346 8.482341 4.253386 3.507619 7.288487 25 C 5.503136 7.689337 2.874842 4.829183 6.601034 26 C 4.050949 4.386442 4.434767 11.359017 4.682199 27 C 4.430526 4.484117 5.200333 11.544810 4.808417 28 C 5.519369 5.071420 6.546351 12.862767 5.666727 29 C 6.209829 5.545580 7.213222 13.940838 6.346483 30 C 5.946019 5.462890 6.687082 13.797192 6.251090 31 C 4.933674 4.903663 5.360349 12.570268 5.468118 32 H 2.097515 2.150112 6.314991 9.560453 1.080776 33 H 3.230456 2.143937 6.154067 12.242229 3.145044 34 H 3.194347 4.962568 1.954996 8.166168 4.319748 35 H 5.088850 6.145446 3.317594 10.940944 6.150016 36 H 6.893219 8.935788 3.344482 7.700197 8.190624 37 H 6.857844 9.067986 4.065323 5.629714 8.050648 38 H 8.037345 10.262376 5.831534 3.484041 9.058613 39 H 6.591847 8.627266 4.893824 3.489340 7.429168 40 H 5.102103 7.179711 2.528539 5.643156 6.177372 41 H 4.216881 4.530031 4.953495 10.749826 4.598674 42 H 7.157499 6.272620 8.286139 14.944518 7.173659 43 H 6.738412 6.140221 7.440220 14.700181 7.020512 44 H 3.260410 3.963809 4.084830 10.963388 4.120343 45 H 2.509945 4.179081 2.754960 9.207389 3.738194 46 H 5.625044 6.938750 3.005947 9.654502 6.645532 47 H 6.629963 7.919563 3.470374 10.540781 7.734832 48 H 6.094974 6.952543 4.187814 11.337948 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552041 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975878 2.527189 1.506703 2.481804 17 C 7.230693 4.806026 4.827239 3.916559 4.667306 18 C 6.670956 4.391137 4.280518 3.673819 4.351486 19 C 10.335315 8.959384 8.936851 8.923736 9.274901 20 C 7.370381 5.364958 5.292838 4.938518 5.488156 21 C 8.349537 6.398520 6.529762 6.144862 6.774802 22 C 9.219714 7.474800 7.595527 7.342148 7.890768 23 C 9.218215 7.666761 7.632418 7.541542 7.940002 24 C 8.339251 6.828855 6.607391 6.601068 6.881262 25 C 7.372535 5.635397 5.354637 5.241004 5.571260 26 C 3.312730 2.514789 1.525449 2.537097 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381190 4.715812 3.805695 4.765107 4.657537 29 C 4.703033 5.072918 4.347159 5.118546 5.098350 30 C 4.386484 4.384753 3.844005 4.416999 4.641243 31 C 3.696649 3.103811 2.557417 3.121889 3.619736 32 H 3.128812 4.457660 5.221270 6.625649 7.626157 33 H 1.080463 2.866002 3.582466 4.881408 5.917494 34 H 4.338335 2.647761 1.931231 2.503916 3.102242 35 H 4.929649 2.743646 2.164489 1.092105 2.154425 36 H 8.154751 5.766998 5.886578 4.952448 5.664173 37 H 8.592913 6.547754 6.816084 6.306855 7.048664 38 H 10.053783 8.333372 8.555011 8.272099 8.869218 39 H 8.586248 7.286629 6.950388 7.077775 7.223751 40 H 6.827550 5.151491 4.641245 4.617603 4.798679 41 H 3.987641 3.823206 2.730369 3.865650 3.818620 42 H 5.533646 6.119653 5.429922 6.168926 6.062164 43 H 5.039568 5.061267 4.689256 5.087834 5.352309 44 H 2.734937 1.090096 2.183881 2.822811 4.233000 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054641 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973414 4.403438 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933050 3.762725 2.453573 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254695 5.767873 10.308127 6.777408 27 C 4.880026 7.248862 6.573118 10.557990 7.394237 28 C 6.129724 8.535388 7.921593 11.895699 8.771850 29 C 6.575767 8.987859 8.559759 12.934504 9.560389 30 C 5.868090 8.212980 7.964357 12.740864 9.099207 31 C 4.528527 6.855001 6.612108 11.494056 7.768914 32 H 6.749537 7.925250 7.022333 8.811598 7.094421 33 H 5.745178 7.656569 7.228627 11.258639 8.076318 34 H 2.469006 4.220079 3.205840 7.110673 3.805752 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821471 2.743577 2.723887 4.582664 2.157449 38 H 6.860640 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870410 4.631771 2.672967 3.401105 40 H 3.779346 4.020165 2.684688 4.592767 2.146740 41 H 4.903653 7.155054 6.305176 9.805951 6.940203 42 H 7.639349 10.053367 9.635628 13.953598 10.630647 43 H 6.506938 8.764961 8.657316 13.625817 9.867030 44 H 3.398066 5.168810 5.020381 9.876387 6.133997 45 H 2.560504 3.945786 3.543685 8.122124 4.482032 46 H 2.769921 4.798394 4.201926 8.595219 5.103483 47 H 2.685974 4.466558 4.389352 9.435898 5.581497 48 H 3.436685 5.699906 5.408052 10.257125 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082726 9.042481 7.942124 6.732811 27 C 8.717596 9.627884 9.390104 8.176950 7.091269 28 C 10.097770 11.009905 10.750469 9.516773 8.453463 29 C 10.848428 11.859597 11.726858 10.548774 9.404957 30 C 10.320824 11.430476 11.459386 10.376045 9.145169 31 C 8.966034 10.097981 10.185426 9.152702 7.891698 32 H 7.855133 8.292042 8.021357 7.269263 6.775095 33 H 9.084498 10.038636 10.091987 9.194007 8.147668 34 H 5.126726 6.014294 5.856828 4.743240 3.560509 35 H 6.797678 8.066559 8.396303 7.543768 6.170802 36 H 2.929190 4.245966 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078483 8.709047 7.443254 6.458473 42 H 11.925483 12.926094 12.765308 11.566974 10.444338 43 H 11.040953 12.202747 12.315642 11.279291 10.015954 44 H 7.088937 8.242571 8.555221 7.784565 6.554346 45 H 5.413263 6.510754 6.810484 6.097347 4.912098 46 H 6.457262 7.444849 7.323642 6.168260 4.937947 47 H 6.777359 7.933162 8.086323 7.122074 5.809966 48 H 7.837644 8.941643 8.944150 7.835784 6.553204 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656162 5.649896 6.484477 7.252524 7.258351 33 H 3.142394 3.628079 4.034494 4.052566 3.612981 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041297 4.089312 36 H 7.308603 8.324101 9.605187 10.027076 9.207997 37 H 8.336842 9.153563 10.518947 11.155256 10.503639 38 H 10.057943 10.648554 12.032156 12.851689 12.376169 39 H 8.168857 8.220432 9.508646 10.633644 10.601885 40 H 5.918543 6.160987 7.501521 8.502992 8.335548 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902325 4.955990 4.024018 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319328 3.650754 4.733167 5.439837 5.223305 47 H 4.010573 4.727223 5.639674 5.964328 5.413314 48 H 2.673696 3.195868 3.932198 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509098 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949117 4.921875 0.000000 35 H 2.822892 7.125382 4.809199 3.502664 0.000000 36 H 7.853026 8.730482 8.587320 5.259500 5.208007 37 H 9.127628 8.313529 9.264165 5.654050 6.806375 38 H 11.028591 9.041812 10.877302 7.036107 8.933872 39 H 9.453486 7.321735 9.464035 5.025925 8.083239 40 H 7.140027 6.421472 7.561716 2.777101 5.630794 41 H 3.363077 5.298600 4.172478 3.177009 4.518751 42 H 3.383904 8.037458 4.816938 6.932152 6.048097 43 H 2.131886 8.047884 4.133100 6.555889 4.557094 44 H 2.787649 5.156052 2.701680 3.637422 2.575943 45 H 4.093567 4.586325 3.795194 2.552126 3.022843 46 H 4.244911 7.387751 6.231197 2.675525 3.059591 47 H 4.434741 8.578289 6.847058 3.910615 2.518631 48 H 3.076736 7.890724 5.746366 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317725 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280605 4.949823 4.294459 0.000000 40 H 4.741484 4.290159 4.949890 2.472454 0.000000 41 H 8.230988 8.829814 10.121378 7.384041 5.482517 42 H 11.088498 12.237648 13.923276 11.611197 9.522268 43 H 9.710567 11.139561 13.116390 11.558337 9.249070 44 H 6.064592 7.097552 9.047549 8.299460 6.114804 45 H 4.854283 5.511610 7.327021 6.669258 4.602875 46 H 5.806701 6.889501 8.470151 6.394105 4.056551 47 H 5.354186 6.961440 8.863257 7.540302 5.150453 48 H 6.693277 8.112036 9.929977 8.103321 5.716669 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954642 4.498825 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491727 6.394765 6.057133 4.763917 4.402880 47 H 4.895604 6.878810 5.992311 4.923311 4.823437 48 H 3.557413 5.140402 4.555964 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990678839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000044 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2309. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000097 -0.000000456 -0.000000509 2 9 0.000000108 0.000000035 -0.000000093 3 9 0.000000657 0.000000842 0.000000349 4 8 0.000000211 0.000000218 0.000000040 5 7 -0.000000340 0.000000110 0.000000482 6 7 -0.000000259 0.000000132 0.000000468 7 7 -0.000000241 0.000000360 0.000000857 8 7 -0.000000033 -0.000000251 -0.000000176 9 7 -0.000000392 -0.000000396 -0.000000014 10 6 -0.000000381 0.000000324 0.000000700 11 6 -0.000000267 0.000000200 0.000000557 12 6 -0.000000115 0.000000003 0.000000125 13 6 0.000000053 0.000000117 0.000000059 14 6 0.000000185 -0.000000076 -0.000000249 15 6 0.000000364 0.000000043 -0.000000390 16 6 -0.000000069 -0.000000219 -0.000000334 17 6 -0.000000087 -0.000000562 -0.000000542 18 6 -0.000000152 -0.000000420 -0.000000250 19 6 -0.000000371 -0.000000341 -0.000000100 20 6 -0.000000215 -0.000000357 -0.000000342 21 6 -0.000000347 -0.000000608 -0.000000329 22 6 -0.000000432 -0.000000578 -0.000000245 23 6 -0.000000331 -0.000000373 -0.000000183 24 6 -0.000000182 -0.000000164 -0.000000143 25 6 -0.000000012 -0.000000213 -0.000000090 26 6 0.000000277 0.000000279 0.000000062 27 6 0.000000393 0.000000480 0.000000210 28 6 0.000000492 0.000000649 0.000000319 29 6 0.000000494 0.000000611 0.000000187 30 6 0.000000358 0.000000401 0.000000133 31 6 0.000000200 0.000000274 0.000000077 32 1 -0.000000470 0.000000325 0.000000850 33 1 -0.000000201 0.000000319 0.000000510 34 1 0.000000072 0.000000068 0.000000045 35 1 0.000000119 -0.000000124 -0.000000272 36 1 -0.000000311 -0.000000724 -0.000000583 37 1 -0.000000483 -0.000000710 -0.000000345 38 1 -0.000000568 -0.000000697 -0.000000268 39 1 -0.000000042 -0.000000060 -0.000000024 40 1 0.000000068 -0.000000080 -0.000000121 41 1 0.000000388 0.000000537 0.000000242 42 1 0.000000600 0.000000743 0.000000274 43 1 0.000000336 0.000000365 0.000000082 44 1 -0.000000203 -0.000000079 0.000000133 45 1 -0.000000278 -0.000000143 0.000000109 46 1 0.000000483 0.000000120 -0.000000332 47 1 0.000000489 -0.000000065 -0.000000578 48 1 0.000000532 0.000000142 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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= -4.64D-11 DEPred=-6.80D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.14137984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99584 0.00416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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0.00000 0.00000 0.00293 D25 3.13718 -0.00000 0.00000 0.00000 0.00000 3.13718 D26 -0.00631 0.00000 -0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D28 0.01212 -0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D30 0.90092 -0.00000 -0.00000 0.00000 0.00000 0.90093 D31 3.01874 0.00000 -0.00000 0.00000 0.00000 3.01875 D32 -1.14635 0.00000 -0.00000 0.00000 0.00000 -1.14635 D33 3.03098 -0.00000 -0.00000 0.00000 0.00000 3.03098 D34 -1.13438 0.00000 -0.00000 0.00000 0.00000 -1.13438 D35 0.98371 0.00000 -0.00000 0.00000 0.00000 0.98371 D36 -1.16158 -0.00000 -0.00000 0.00000 0.00000 -1.16157 D37 0.95625 0.00000 -0.00000 0.00000 0.00000 0.95625 D38 3.07434 0.00000 -0.00000 0.00000 0.00000 3.07434 D39 -1.04379 0.00000 -0.00000 0.00000 0.00000 -1.04379 D40 1.08601 0.00000 0.00000 0.00000 0.00000 1.08601 D41 -3.13219 -0.00000 0.00000 0.00000 0.00000 -3.13219 D42 3.12548 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.760811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928280 6.666313 2 9 0 -2.012124 10.806869 2.820634 3 9 0 2.347923 9.408352 -0.072980 4 8 0 1.087458 8.426222 4.446918 5 7 0 1.127607 11.186076 5.097255 6 7 0 2.117639 10.906755 5.974741 7 7 0 2.737435 12.579372 4.591098 8 7 0 -0.487013 7.382614 6.488843 9 7 0 3.761069 4.252782 12.000357 10 6 0 3.055612 11.765436 5.631109 11 6 0 1.519808 12.182363 4.282824 12 6 0 -0.105034 10.428597 5.106129 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346578 8.331813 4.367057 15 6 0 -1.353531 7.107229 3.441431 16 6 0 -1.470722 7.876729 5.798016 17 6 0 -2.190357 7.236007 8.031301 18 6 0 -0.870745 7.018995 7.765150 19 6 0 2.981804 4.724010 11.286733 20 6 0 0.123780 6.437850 8.684453 21 6 0 -0.112246 6.381141 10.061847 22 6 0 0.818507 5.818575 10.917108 23 6 0 2.013409 5.306771 10.403153 24 6 0 2.264223 5.366816 9.030210 25 6 0 1.324728 5.928560 8.182371 26 6 0 0.058018 9.654070 2.719147 27 6 0 1.168250 9.311372 1.951941 28 6 0 1.265855 9.754701 0.644582 29 6 0 0.293960 10.539148 0.050135 30 6 0 -0.818775 10.888940 0.804418 31 6 0 -0.913279 10.444064 2.109440 32 1 0 4.001393 11.812068 6.152070 33 1 0 0.892602 12.581565 3.498828 34 1 0 0.947411 8.008157 5.317032 35 1 0 -2.208153 8.960408 4.132007 36 1 0 -2.740279 7.011973 8.932400 37 1 0 -1.024500 6.795789 10.475519 38 1 0 0.629850 5.780437 11.983607 39 1 0 3.192044 4.971331 8.633549 40 1 0 1.514433 5.970883 7.117125 41 1 0 1.950689 8.702581 2.383673 42 1 0 0.410662 10.865270 -0.976102 43 1 0 -1.614032 11.500581 0.395481 44 1 0 -0.926984 11.085915 4.822157 45 1 0 -0.255367 10.104994 6.135540 46 1 0 -0.463340 6.500796 3.615253 47 1 0 -2.237216 6.493054 3.627212 48 1 0 -1.365145 7.414046 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898984 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794042 0.000000 5 N 5.467671 3.896757 5.601857 2.835726 0.000000 6 N 5.938916 5.197433 6.234836 3.090074 1.352097 7 N 7.652162 5.369788 5.653381 4.471226 2.188382 8 N 2.551974 5.244735 7.429536 2.781642 4.360027 9 N 9.344391 12.670956 13.203877 9.034392 10.132054 10 C 7.221309 5.873633 6.212351 4.052935 2.082753 11 C 6.630938 4.062577 5.230100 3.784501 1.345254 12 C 4.112745 3.000595 5.820745 2.422003 1.446810 13 C 4.043140 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993373 5.875560 2.437175 3.847285 15 C 3.701182 3.808736 5.598841 2.951131 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265461 17 C 1.719293 6.319326 9.539101 5.000848 5.934691 18 C 2.540948 6.332375 8.803700 4.101891 5.336257 19 C 8.190419 11.559210 12.303981 8.004873 9.138161 20 C 3.986012 7.618057 9.511222 4.779017 6.035007 21 C 4.702220 8.696653 10.859611 6.095004 7.019388 22 C 6.074579 9.922119 11.662232 6.981083 7.923150 23 C 6.760692 10.195616 11.255410 6.787127 7.968904 24 C 6.291608 9.297320 9.960377 5.634830 7.115042 25 C 4.977277 7.980019 9.017023 4.499802 6.099038 26 C 5.267773 2.371651 3.619395 2.356385 3.024312 27 C 6.426003 3.620209 2.345494 2.648571 3.661853 28 C 7.587516 4.072764 1.343772 4.031680 4.679129 29 C 7.827367 3.614604 2.347897 4.942246 5.156249 30 C 6.911641 2.344343 3.604156 4.792339 4.722832 31 C 5.598157 1.358265 4.058460 3.679462 3.693622 32 H 7.999961 6.947753 6.874814 4.781476 3.124603 33 H 6.828899 3.470868 4.994503 4.266582 2.134850 34 H 4.147481 4.777409 5.742318 0.975443 3.190602 35 H 2.841473 2.273223 6.216140 3.353442 4.124633 36 H 2.455449 7.230846 10.617406 6.063928 6.862363 37 H 4.426256 8.698358 11.378470 6.592625 7.268557 38 H 6.772887 10.779848 12.707275 8.000704 8.768725 39 H 7.115424 9.743042 9.808331 5.821807 7.442469 40 H 4.917057 7.367713 8.013021 3.652533 5.606045 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123936 43 H 7.343924 2.553641 4.504882 5.758809 5.451805 44 H 4.190510 2.293794 6.123855 3.357491 2.075345 45 H 3.522616 3.816730 6.768172 2.733660 2.039459 46 H 4.200987 4.644611 5.473587 2.608430 5.165200 47 H 3.440688 4.394342 6.573727 3.932241 5.958819 48 H 4.593711 3.480176 4.883788 3.354577 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403499 0.000000 9 N 9.126022 11.192724 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874460 0.000000 11 C 2.201627 1.317294 5.650791 11.289899 2.085760 12 C 2.433803 3.601489 3.366870 10.030844 3.471660 13 C 3.305595 4.410698 2.974059 10.015588 4.294547 14 C 4.606059 5.896704 2.478266 10.049568 5.724235 15 C 5.736120 6.928354 3.180158 10.371221 6.777471 16 C 4.699854 6.424959 1.299645 8.886713 5.969723 17 C 6.021848 8.041746 2.302619 7.750646 7.334632 18 C 5.220218 7.349242 1.381459 6.858762 6.519134 19 C 8.196974 10.324629 6.490040 1.156965 9.031789 20 C 5.593669 7.829754 2.467054 5.385128 6.804537 21 C 6.492919 8.744590 3.729578 4.826003 7.658811 22 C 7.211402 9.455637 4.874437 3.504826 8.265082 23 C 7.140135 9.337823 5.087540 2.591577 8.097712 24 C 6.328373 8.482371 4.253386 3.507619 7.288520 25 C 5.503159 7.689362 2.874842 4.829183 6.601061 26 C 4.050945 4.386442 4.434769 11.359021 4.682196 27 C 4.430520 4.484118 5.200334 11.544813 4.808414 28 C 5.519363 5.071420 6.546352 12.862770 5.666722 29 C 6.209823 5.545578 7.213223 13.940842 6.346478 30 C 5.946015 5.462887 6.687083 13.797196 6.251086 31 C 4.933671 4.903661 5.360350 12.570273 5.468115 32 H 2.097515 2.150111 6.315003 9.560493 1.080776 33 H 3.230456 2.143937 6.154073 12.242252 3.145044 34 H 3.194352 4.962577 1.954998 8.166171 4.319756 35 H 5.088851 6.145446 3.317594 10.940946 6.150017 36 H 6.893217 8.935782 3.344482 7.700196 8.190622 37 H 6.857848 9.067988 4.065322 5.629714 8.050653 38 H 8.037358 10.262389 5.831534 3.484041 9.058629 39 H 6.591879 8.627304 4.893824 3.489340 7.429207 40 H 5.102130 7.179741 2.528539 5.643156 6.177404 41 H 4.216875 4.530034 4.953496 10.749828 4.598672 42 H 7.157494 6.272618 8.286140 14.944521 7.173653 43 H 6.738408 6.140216 7.440221 14.700186 7.020508 44 H 3.260410 3.963808 4.084832 10.963398 4.120342 45 H 2.509947 4.179081 2.754966 9.207400 3.738194 46 H 5.625043 6.938755 3.005941 9.654490 6.645534 47 H 6.629964 7.919565 3.470369 10.540769 7.734833 48 H 6.094972 6.952544 4.187810 11.337939 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456882 2.975876 2.527189 1.506703 2.481805 17 C 7.230687 4.806020 4.827237 3.916559 4.667308 18 C 6.670960 4.391137 4.280519 3.673819 4.351484 19 C 10.335338 8.959394 8.936856 8.923735 9.274892 20 C 7.370391 5.364962 5.292840 4.938518 5.488151 21 C 8.349544 6.398522 6.529762 6.144861 6.774798 22 C 9.219726 7.474805 7.595528 7.342147 7.890762 23 C 9.218234 7.666770 7.632421 7.541541 7.939994 24 C 8.339275 6.828867 6.607397 6.601067 6.881252 25 C 7.372555 5.635407 5.354642 5.241003 5.571251 26 C 3.312731 2.514789 1.525449 2.537097 3.000093 27 C 3.714727 3.580271 2.535294 3.621695 3.665542 28 C 4.381192 4.715812 3.805695 4.765107 4.657538 29 C 4.703033 5.072918 4.347159 5.118546 5.098351 30 C 4.386482 4.384754 3.844005 4.416999 4.641244 31 C 3.696647 3.103812 2.557417 3.121889 3.619736 32 H 3.128811 4.457660 5.221270 6.625651 7.626158 33 H 1.080463 2.866002 3.582469 4.881408 5.917497 34 H 4.338343 2.647763 1.931232 2.503915 3.102239 35 H 4.929648 2.743647 2.164489 1.092105 2.154425 36 H 8.154743 5.766991 5.886575 4.952448 5.664176 37 H 8.592913 6.547752 6.816082 6.306854 7.048663 38 H 10.053792 8.333375 8.555012 8.272099 8.869214 39 H 8.586278 7.286643 6.950395 7.077774 7.223739 40 H 6.827574 5.151504 4.641251 4.617602 4.798669 41 H 3.987646 3.823205 2.730369 3.865651 3.818621 42 H 5.533647 6.119654 5.429922 6.168926 6.062165 43 H 5.039565 5.061268 4.689257 5.087833 5.352310 44 H 2.734935 1.090096 2.183881 2.822809 4.233000 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054645 4.216481 2.778104 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884428 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228169 0.000000 21 C 4.718315 3.028606 2.501398 3.717470 1.398620 22 C 5.973414 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767873 10.308130 6.777409 27 C 4.880027 7.248861 6.573118 10.557993 7.394239 28 C 6.129724 8.535388 7.921593 11.895702 8.771851 29 C 6.575767 8.987858 8.559759 12.934507 9.560390 30 C 5.868089 8.212978 7.964356 12.740868 9.099208 31 C 4.528526 6.854998 6.612108 11.494060 7.768916 32 H 6.749540 7.925251 7.022343 8.811634 7.094439 33 H 5.745176 7.656562 7.228629 11.258659 8.076326 34 H 2.469005 4.220078 3.205841 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596961 2.931541 37 H 4.821471 2.743577 2.723887 4.582664 2.157449 38 H 6.860640 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870409 4.631771 2.672967 3.401105 40 H 3.779345 4.020165 2.684688 4.592767 2.146740 41 H 4.903654 7.155055 6.305176 9.805953 6.940205 42 H 7.639349 10.053365 9.635628 13.953601 10.630648 43 H 6.506937 8.764958 8.657316 13.625821 9.867031 44 H 3.398062 5.168801 5.020379 9.876396 6.133999 45 H 2.560503 3.945780 3.543685 8.122134 4.482037 46 H 2.769921 4.798396 4.201923 8.595207 5.103476 47 H 2.685974 4.466562 4.389350 9.435886 5.581491 48 H 3.436685 5.699909 5.408050 10.257116 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082727 9.042484 7.942129 6.732814 27 C 8.717596 9.627885 9.390107 8.176954 7.091273 28 C 10.097770 11.009905 10.750472 9.516777 8.453466 29 C 10.848428 11.859598 11.726861 10.548778 9.404960 30 C 10.320825 11.430477 11.459389 10.376049 9.145172 31 C 8.966034 10.097983 10.185429 9.152707 7.891701 32 H 7.855148 8.292063 8.021389 7.269301 6.775126 33 H 9.084503 10.038646 10.092004 9.194027 8.147686 34 H 5.126726 6.014295 5.856831 4.743245 3.560514 35 H 6.797679 8.066560 8.396304 7.543769 6.170802 36 H 2.929190 4.245966 5.260074 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282460 9.078483 8.709049 7.443258 6.458477 42 H 11.925483 12.926095 12.765311 11.566977 10.444340 43 H 11.040954 12.202749 12.315645 11.279295 10.015957 44 H 7.088938 8.242575 8.555228 7.784575 6.554353 45 H 5.413266 6.510759 6.810493 6.097358 4.912109 46 H 6.457256 7.444840 7.323631 6.168247 4.937935 47 H 6.777355 7.933156 8.086313 7.122061 5.809954 48 H 7.837640 8.941638 8.944142 7.835774 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656159 5.649891 6.484470 7.252517 7.258345 33 H 3.142398 3.628086 4.034502 4.052571 3.612982 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308601 8.324100 9.605187 10.027074 9.207994 37 H 8.336841 9.153562 10.518946 11.155255 10.503638 38 H 10.057944 10.648554 12.032156 12.851689 12.376171 39 H 8.168863 8.220437 9.508651 10.633649 10.601890 40 H 5.918549 6.160992 7.501525 8.502996 8.335551 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319330 3.650757 4.733170 5.439840 5.223307 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673696 3.195868 3.932198 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949124 4.921883 0.000000 35 H 2.822890 7.125383 4.809197 3.502663 0.000000 36 H 7.853023 8.730481 8.587310 5.259499 5.208007 37 H 9.127627 8.313535 9.264163 5.654048 6.806377 38 H 11.028592 9.041830 10.877309 7.036107 8.933874 39 H 9.453492 7.321781 9.464062 5.025931 8.083239 40 H 7.140031 6.421507 7.561737 2.777109 5.630793 41 H 3.363076 5.298596 4.172486 3.177009 4.518751 42 H 3.383904 8.037451 4.816943 6.932152 6.048096 43 H 2.131886 8.047878 4.133099 6.555889 4.557092 44 H 2.787651 5.156051 2.701678 3.637423 2.575942 45 H 4.093569 4.586325 3.795193 2.552127 3.022846 46 H 4.244913 7.387753 6.231203 2.675520 3.059591 47 H 4.434740 8.578291 6.847059 3.910612 2.518631 48 H 3.076737 7.890722 5.746369 3.774057 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317725 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280604 4.949823 4.294459 0.000000 40 H 4.741484 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829812 10.121378 7.384047 5.482523 42 H 11.088496 12.237647 13.923277 11.611202 9.522271 43 H 9.710563 11.139560 13.116392 11.558341 9.249073 44 H 6.064581 7.097549 9.047552 8.299472 6.114813 45 H 4.854276 5.511608 7.327024 6.669272 4.602887 46 H 5.806704 6.889497 8.470144 6.394091 4.056538 47 H 5.354192 6.961440 8.863252 7.540287 5.150439 48 H 6.693280 8.112035 9.929972 8.103309 5.716658 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954644 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491731 6.394768 6.057135 4.763916 4.402879 47 H 4.895605 6.878810 5.992310 4.923309 4.823438 48 H 3.557413 5.140403 4.555965 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987941646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000010 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 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1283 222. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000169 -0.000000555 -0.000000503 2 9 0.000000099 0.000000068 -0.000000064 3 9 0.000000673 0.000000829 0.000000338 4 8 0.000000215 0.000000150 0.000000092 5 7 -0.000000291 0.000000301 0.000000354 6 7 -0.000000257 0.000000115 0.000000631 7 7 -0.000000330 0.000000293 0.000000708 8 7 -0.000000060 -0.000000107 -0.000000357 9 7 -0.000000367 -0.000000343 -0.000000019 10 6 -0.000000368 0.000000286 0.000000747 11 6 -0.000000329 0.000000202 0.000000559 12 6 -0.000000144 -0.000000059 0.000000104 13 6 -0.000000036 0.000000118 0.000000072 14 6 0.000000218 0.000000044 -0.000000231 15 6 0.000000358 0.000000038 -0.000000364 16 6 0.000000144 -0.000000303 -0.000000272 17 6 -0.000000267 -0.000000551 -0.000000499 18 6 -0.000000140 -0.000000418 -0.000000305 19 6 -0.000000513 -0.000000337 -0.000000192 20 6 -0.000000214 -0.000000386 -0.000000278 21 6 -0.000000391 -0.000000627 -0.000000226 22 6 -0.000000378 -0.000000592 -0.000000277 23 6 -0.000000221 -0.000000407 -0.000000075 24 6 -0.000000139 -0.000000187 -0.000000012 25 6 0.000000005 -0.000000200 -0.000000201 26 6 0.000000258 0.000000255 0.000000110 27 6 0.000000411 0.000000451 0.000000195 28 6 0.000000419 0.000000688 0.000000305 29 6 0.000000525 0.000000603 0.000000194 30 6 0.000000382 0.000000408 0.000000127 31 6 0.000000217 0.000000272 0.000000022 32 1 -0.000000433 0.000000316 0.000000867 33 1 -0.000000142 0.000000302 0.000000573 34 1 0.000000095 0.000000100 -0.000000011 35 1 0.000000119 -0.000000121 -0.000000271 36 1 -0.000000302 -0.000000721 -0.000000593 37 1 -0.000000477 -0.000000753 -0.000000372 38 1 -0.000000589 -0.000000719 -0.000000289 39 1 -0.000000019 -0.000000014 -0.000000037 40 1 0.000000075 -0.000000045 -0.000000129 41 1 0.000000386 0.000000520 0.000000241 42 1 0.000000596 0.000000742 0.000000297 43 1 0.000000347 0.000000373 0.000000093 44 1 -0.000000188 -0.000000067 0.000000135 45 1 -0.000000273 -0.000000152 0.000000093 46 1 0.000000488 0.000000120 -0.000000332 47 1 0.000000479 -0.000000076 -0.000000578 48 1 0.000000529 0.000000149 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000363 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 0.000000054 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.00D-11 DEPred=-1.76D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.43474792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.410376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973663 7.928252 6.666306 2 9 0 -2.012114 10.806897 2.820642 3 9 0 2.347903 9.408321 -0.072988 4 8 0 1.087444 8.426206 4.446911 5 7 0 1.127630 11.186055 5.097259 6 7 0 2.117662 10.906715 5.974740 7 7 0 2.737486 12.579311 4.591083 8 7 0 -0.487024 7.382626 6.488846 9 7 0 3.761099 4.252854 12.000364 10 6 0 3.055651 11.765374 5.631097 11 6 0 1.519848 12.182328 4.282820 12 6 0 -0.105022 10.428592 5.106133 13 6 0 -0.056479 9.192652 4.168624 14 6 0 -1.346594 8.331826 4.367062 15 6 0 -1.353570 7.107247 3.441430 16 6 0 -1.470736 7.876733 5.798018 17 6 0 -2.190375 7.235980 8.031292 18 6 0 -0.870757 7.018989 7.765149 19 6 0 2.981826 4.724066 11.286739 20 6 0 0.123774 6.437855 8.684453 21 6 0 -0.112298 6.381048 10.061835 22 6 0 0.818464 5.818499 10.917098 23 6 0 2.013421 5.306809 10.403158 24 6 0 2.264280 5.366951 9.030227 25 6 0 1.324776 5.928678 8.182386 26 6 0 0.058011 9.654068 2.719148 27 6 0 1.168235 9.311355 1.951938 28 6 0 1.265843 9.754685 0.644579 29 6 0 0.293957 10.539147 0.050136 30 6 0 -0.818770 10.888955 0.804423 31 6 0 -0.913277 10.444078 2.109445 32 1 0 4.001437 11.811988 6.152052 33 1 0 0.892646 12.581543 3.498827 34 1 0 0.947400 8.008149 5.317028 35 1 0 -2.208163 8.960434 4.132023 36 1 0 -2.740301 7.011936 8.932387 37 1 0 -1.024596 6.795604 10.475502 38 1 0 0.629770 5.780286 11.983588 39 1 0 3.192144 4.971555 8.633577 40 1 0 1.514519 5.971073 7.117150 41 1 0 1.950668 8.702553 2.383666 42 1 0 0.410661 10.865269 -0.976101 43 1 0 -1.614020 11.500608 0.395491 44 1 0 -0.926964 11.085922 4.822165 45 1 0 -0.255358 10.104989 6.135543 46 1 0 -0.463381 6.500806 3.615238 47 1 0 -2.237257 6.493077 3.627220 48 1 0 -1.365195 7.414067 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899011 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654704 4.233167 4.794037 0.000000 5 N 5.467705 3.896760 5.601862 2.835724 0.000000 6 N 5.938948 5.197437 6.234838 3.090070 1.352097 7 N 7.652198 5.369788 5.653363 4.471209 2.188382 8 N 2.551974 5.244736 7.429530 2.781638 4.360011 9 N 9.344396 12.670942 13.203855 9.034376 10.131994 10 C 7.221343 5.873635 6.212342 4.052922 2.082754 11 C 6.630974 4.062577 5.230091 3.784488 1.345253 12 C 4.112778 3.000598 5.820747 2.422004 1.446810 13 C 4.043153 2.871820 4.880455 1.404793 2.497625 14 C 2.845479 2.993377 5.875559 2.437176 3.847283 15 C 3.701159 3.808736 5.598837 2.951135 5.053197 16 C 1.736482 4.212330 7.169134 2.944775 4.265464 17 C 1.719293 6.319344 9.539098 5.000853 5.934711 18 C 2.540950 6.332384 8.803697 4.101892 5.336256 19 C 8.190424 11.559199 12.303963 8.004859 9.138108 20 C 3.986015 7.618059 9.511214 4.779013 6.034989 21 C 4.702219 8.696685 10.859632 6.095033 7.019440 22 C 6.074580 9.922142 11.662247 6.981104 7.923179 23 C 6.760697 10.195609 11.255395 6.787116 7.968860 24 C 6.291616 9.297285 9.960331 5.634782 7.114927 25 C 4.977285 7.979985 9.016979 4.499750 6.098925 26 C 5.267784 2.371652 3.619395 2.356384 3.024315 27 C 6.426007 3.620209 2.345494 2.648567 3.661856 28 C 7.587521 4.072763 1.343773 4.031676 4.679132 29 C 7.827377 3.614603 2.347897 4.942244 5.156253 30 C 6.911657 2.344343 3.604156 4.792338 4.722835 31 C 5.598175 1.358265 4.058460 3.679462 3.693625 32 H 7.999993 6.947755 6.874803 4.781462 3.124604 33 H 6.828938 3.470870 4.994494 4.266572 2.134851 34 H 4.147489 4.777411 5.742314 0.975443 3.190591 35 H 2.841476 2.273231 6.216145 3.353443 4.124631 36 H 2.455446 7.230865 10.617403 6.063933 6.862388 37 H 4.426254 8.698422 11.378518 6.592684 7.268675 38 H 6.772885 10.779887 12.707307 8.000741 8.768793 39 H 7.115432 9.742983 9.808257 5.821730 7.442296 40 H 4.917070 7.367653 8.012945 3.652430 5.605861 41 H 6.571878 4.508087 2.586707 2.253553 3.769450 42 H 8.859238 4.504276 2.586739 5.984657 6.123940 43 H 7.343942 2.553639 4.504883 5.758807 5.451808 44 H 4.190551 2.293796 6.123856 3.357491 2.075345 45 H 3.522652 3.816732 6.768174 2.733662 2.039459 46 H 4.200968 4.644607 5.473570 2.608429 5.165196 47 H 3.440649 4.394349 6.573726 3.932241 5.958819 48 H 4.593689 3.480173 4.883793 3.354588 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412244 6.403476 0.000000 9 N 9.125947 11.192637 7.630128 0.000000 10 C 1.317273 1.358438 5.700417 9.874369 0.000000 11 C 2.201627 1.317294 5.650772 11.289830 2.085760 12 C 2.433804 3.601489 3.366858 10.030806 3.471661 13 C 3.305595 4.410689 2.974053 10.015571 4.294541 14 C 4.606056 5.896696 2.478267 10.049569 5.724229 15 C 5.736120 6.928343 3.180170 10.371246 6.777465 16 C 4.699854 6.424957 1.299644 8.886714 5.969721 17 C 6.021867 8.041769 2.302618 7.750652 7.334653 18 C 5.220214 7.349238 1.381460 6.858764 6.519128 19 C 8.196906 10.324553 6.490041 1.156965 9.031708 20 C 5.593643 7.829729 2.467054 5.385130 6.804509 21 C 6.492976 8.744648 3.729588 4.826003 7.658871 22 C 7.211433 9.455670 4.874444 3.504826 8.265115 23 C 7.140077 9.337761 5.087541 2.591576 8.097646 24 C 6.328230 8.482221 4.253379 3.507619 7.288359 25 C 5.503020 7.689222 2.874832 4.829183 6.600911 26 C 4.050946 4.386431 4.434765 11.359003 4.682191 27 C 4.430521 4.484102 5.200329 11.544793 4.808405 28 C 5.519364 5.071405 6.546348 12.862749 5.666714 29 C 6.209826 5.545567 7.213221 13.940822 6.346473 30 C 5.946017 5.462880 6.687082 13.797178 6.251083 31 C 4.933673 4.903654 5.360349 12.570256 5.468113 32 H 2.097515 2.150111 6.314979 9.560389 1.080776 33 H 3.230457 2.143936 6.154059 12.242190 3.145044 34 H 3.194337 4.962553 1.954996 8.166157 4.319735 35 H 5.088848 6.145442 3.317592 10.940941 6.150012 36 H 6.893242 8.935812 3.344482 7.700209 8.190650 37 H 6.857980 9.068126 4.065341 5.629712 8.050794 38 H 8.037435 10.262472 5.831544 3.484042 9.058715 39 H 6.591666 8.627075 4.893813 3.489341 7.428963 40 H 5.101906 7.179517 2.528521 5.643154 6.177164 41 H 4.216874 4.530014 4.953489 10.749808 4.598660 42 H 7.157496 6.272607 8.286138 14.944501 7.173648 43 H 6.738410 6.140212 7.440220 14.700168 7.020506 44 H 3.260412 3.963811 4.084823 10.963362 4.120346 45 H 2.509950 4.179084 2.754950 9.207363 3.738198 46 H 5.625039 6.938735 3.005959 9.654525 6.645521 47 H 6.629960 7.919555 3.470378 10.540798 7.734825 48 H 6.094978 6.952539 4.187822 11.337967 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381717 1.552040 0.000000 14 C 4.801036 2.546401 1.563584 0.000000 15 C 5.892446 3.919368 2.561283 1.535070 0.000000 16 C 5.456883 2.975881 2.527190 1.506704 2.481803 17 C 7.230709 4.806041 4.827244 3.916558 4.667296 18 C 6.670958 4.391140 4.280520 3.673820 4.351488 19 C 10.335276 8.959361 8.936840 8.923737 9.274917 20 C 7.370371 5.364952 5.292836 4.938519 5.488162 21 C 8.349597 6.398567 6.529791 6.144873 6.774798 22 C 9.219756 7.474831 7.595547 7.342157 7.890768 23 C 9.218184 7.666742 7.632409 7.541543 7.940016 24 C 8.339150 6.828786 6.607352 6.601061 6.881288 25 C 7.372436 5.635325 5.354594 5.240996 5.571286 26 C 3.312723 2.514790 1.525449 2.537097 3.000092 27 C 3.714717 3.580272 2.535293 3.621694 3.665540 28 C 4.381183 4.715813 3.805695 4.765106 4.657535 29 C 4.703027 5.072920 4.347160 5.118547 5.098349 30 C 4.386478 4.384755 3.844006 4.417001 4.641242 31 C 3.696643 3.103813 2.557419 3.121892 3.619735 32 H 3.128812 4.457661 5.221263 6.625644 7.626150 33 H 1.080462 2.866003 3.582464 4.881406 5.917491 34 H 4.338324 2.647757 1.931231 2.503919 3.102250 35 H 4.929645 2.743644 2.164488 1.092105 2.154426 36 H 8.154771 5.767014 5.886583 4.952446 5.664161 37 H 8.593038 6.547850 6.816143 6.306877 7.048654 38 H 10.053865 8.333430 8.555048 8.272112 8.869212 39 H 8.586088 7.286523 6.950324 7.077761 7.223786 40 H 6.827381 5.151366 4.641164 4.617586 4.798723 41 H 3.987634 3.823205 2.730368 3.865648 3.818619 42 H 5.533641 6.119655 5.429923 6.168928 6.062163 43 H 5.039563 5.061269 4.689257 5.087836 5.352308 44 H 2.734938 1.090096 2.183880 2.822810 4.232999 45 H 3.301406 1.089498 2.177311 2.731744 4.177412 46 H 6.054630 4.216479 2.778099 2.167473 1.091062 47 H 6.849323 4.714010 3.512352 2.172935 1.092074 48 H 5.884425 4.246138 2.832753 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607518 5.701812 0.000000 20 C 3.597824 2.533556 1.473747 4.228170 0.000000 21 C 4.718322 3.028600 2.501399 3.717470 1.398620 22 C 5.973420 4.403435 3.772192 2.452458 2.418863 23 C 6.320693 5.198013 4.267216 1.434613 2.793560 24 C 5.540444 4.933060 3.762726 2.453573 2.418297 25 C 4.158727 3.753418 2.486610 3.719397 1.397762 26 C 3.869810 6.254700 5.767875 10.308115 6.777405 27 C 4.880025 7.248862 6.573116 10.557975 7.394232 28 C 6.129723 8.535388 7.921592 11.895684 8.771845 29 C 6.575769 8.987863 8.559761 12.934491 9.560387 30 C 5.868094 8.212988 7.964361 12.740853 9.099206 31 C 4.528531 6.855009 6.612113 11.494046 7.768915 32 H 6.749537 7.925272 7.022336 8.811542 7.094409 33 H 5.745180 7.656586 7.228631 11.258605 8.076310 34 H 2.469008 4.220083 3.205843 7.110664 3.805750 35 H 2.119846 4.263609 4.330990 9.801671 5.703153 36 H 3.490550 1.079160 2.204016 6.596973 2.931546 37 H 4.821487 2.743562 2.723891 4.582661 2.157450 38 H 6.860648 5.068817 4.645556 2.670836 3.401870 39 H 6.182467 5.870423 4.631773 2.672968 3.401105 40 H 3.779337 4.020184 2.684692 4.592765 2.146741 41 H 4.903650 7.155051 6.305171 9.805935 6.940196 42 H 7.639351 10.053370 9.635629 13.953584 10.630644 43 H 6.506943 8.764971 8.657321 13.625807 9.867031 44 H 3.398070 5.168826 5.020385 9.876364 6.133991 45 H 2.560506 3.945804 3.543688 8.122100 4.482025 46 H 2.769921 4.798387 4.201932 8.595242 5.103494 47 H 2.685968 4.466538 4.389347 9.435913 5.581499 48 H 3.436685 5.699897 5.408055 10.257142 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040941 9.082746 9.042472 7.942086 6.732771 27 C 8.717620 9.627901 9.390093 8.176908 7.091227 28 C 10.097793 11.009921 10.750458 9.516732 8.453422 29 C 10.848454 11.859616 11.726849 10.548736 9.404919 30 C 10.320853 11.430497 11.459379 10.376010 9.145134 31 C 8.966064 10.098003 10.185419 9.152667 7.891662 32 H 7.855211 8.292098 8.021314 7.269121 6.774962 33 H 9.084554 10.038676 10.091961 9.193917 8.147581 34 H 5.126754 6.014314 5.856821 4.743200 3.560462 35 H 6.797688 8.066566 8.396302 7.543757 6.170790 36 H 2.929176 4.245960 5.260085 5.268906 4.273265 37 H 1.084096 2.132278 3.383975 3.866079 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282481 9.078498 8.709033 7.443210 6.458427 42 H 11.925509 12.926112 12.765298 11.566936 10.444301 43 H 11.040982 12.202769 12.315635 11.279257 10.015921 44 H 7.088982 8.242602 8.555203 7.784501 6.554280 45 H 5.413314 6.510788 6.810464 6.097276 4.912022 46 H 6.457261 7.444853 7.323662 6.168295 4.937983 47 H 6.777336 7.933147 8.086336 7.122112 5.810006 48 H 7.837644 8.941648 8.944166 7.835809 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656153 5.649881 6.484461 7.252511 7.258341 33 H 3.142392 3.628077 4.034493 4.052565 3.612978 34 H 3.201413 3.615377 4.998358 5.879889 5.637553 35 H 2.759146 4.034350 4.986162 5.041303 4.089318 36 H 7.308608 8.324101 9.605187 10.027080 9.208005 37 H 8.336899 9.153614 10.518998 11.155311 10.503697 38 H 10.057979 10.648587 12.032189 12.851724 12.376207 39 H 8.168794 8.220363 9.508578 10.633580 10.601825 40 H 5.918470 6.160910 7.501449 8.502926 8.335485 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460244 4.489880 5.708542 6.125555 5.417830 46 H 3.319320 3.650743 4.733155 5.439826 5.223297 47 H 4.010575 4.727223 5.639676 5.964332 5.413319 48 H 2.673701 3.195875 3.932203 4.244267 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124180 4.158893 0.000000 34 H 4.436717 4.949102 4.921869 0.000000 35 H 2.822897 7.125378 4.809198 3.502665 0.000000 36 H 7.853035 8.730509 8.587340 5.259505 5.208005 37 H 9.127687 8.313684 9.264281 5.654103 6.806398 38 H 11.028629 9.041924 10.877379 7.036141 8.933884 39 H 9.453427 7.321506 9.463892 5.025860 8.083221 40 H 7.139963 6.421251 7.561567 2.777001 5.630774 41 H 3.363077 5.298582 4.172476 3.177004 4.518753 42 H 3.383904 8.037444 4.816937 6.932149 6.048104 43 H 2.131885 8.047876 4.133097 6.555889 4.557100 44 H 2.787652 5.156055 2.701682 3.637419 2.575940 45 H 4.093569 4.586330 3.795195 2.552123 3.022838 46 H 4.244904 7.387738 6.231189 2.675532 3.059592 47 H 4.434746 8.578281 6.847058 3.910618 2.518636 48 H 3.076737 7.890722 5.746367 3.774073 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317681 0.000000 38 H 4.710007 2.458072 0.000000 39 H 6.280632 4.949822 4.294459 0.000000 40 H 4.741515 4.290161 4.949889 2.472451 0.000000 41 H 8.230985 8.829862 10.121409 7.383968 5.482433 42 H 11.088501 12.237702 13.923311 11.611133 9.522203 43 H 9.710576 11.139619 13.116428 11.558279 9.249011 44 H 6.064609 7.097647 9.047606 8.299361 6.114693 45 H 4.854302 5.511715 7.327082 6.669151 4.602746 46 H 5.806693 6.889491 8.470148 6.394153 4.056610 47 H 5.354164 6.961397 8.863228 7.540360 5.150526 48 H 6.693265 8.112032 9.929977 8.103353 5.716705 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572741 7.183111 6.061511 1.771510 0.000000 46 H 3.491717 6.394754 6.057125 4.763913 4.402879 47 H 4.895602 6.878815 5.992317 4.923311 4.823434 48 H 3.557422 5.140404 4.555962 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724191 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4998033766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000026 -0.000022 0.000030 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 2803. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000273 -0.000000417 -0.000000485 2 9 0.000000130 -0.000000009 0.000000128 3 9 0.000000454 0.000000931 0.000000525 4 8 -0.000000228 0.000000284 0.000000142 5 7 0.000000147 -0.000000431 0.000000478 6 7 -0.000000770 0.000000233 0.000000290 7 7 -0.000000440 0.000000532 0.000000854 8 7 0.000000350 -0.000000328 0.000000080 9 7 -0.000000380 -0.000000458 0.000000049 10 6 -0.000000449 0.000000159 0.000000632 11 6 0.000000213 0.000000729 0.000000619 12 6 -0.000000375 0.000000105 0.000000440 13 6 0.000000735 0.000000025 -0.000000256 14 6 -0.000000094 -0.000000422 -0.000000304 15 6 0.000000837 0.000000101 -0.000000448 16 6 -0.000000288 -0.000000048 -0.000000470 17 6 -0.000000293 -0.000000784 -0.000000286 18 6 -0.000000240 -0.000000173 -0.000000627 19 6 -0.000000305 -0.000000281 -0.000000151 20 6 -0.000000147 -0.000000482 -0.000000048 21 6 -0.000000393 -0.000000379 -0.000000389 22 6 -0.000000276 -0.000000677 -0.000000177 23 6 -0.000000478 -0.000000335 -0.000000184 24 6 0.000000084 -0.000000281 0.000000002 25 6 -0.000000386 -0.000000219 -0.000000162 26 6 0.000000052 0.000000396 0.000000150 27 6 0.000000242 0.000000652 0.000000155 28 6 0.000000830 0.000000516 -0.000000035 29 6 0.000000405 0.000000655 0.000000451 30 6 0.000000331 0.000000423 -0.000000029 31 6 0.000000339 0.000000055 0.000000156 32 1 -0.000000512 0.000000319 0.000000848 33 1 -0.000000311 0.000000142 0.000000468 34 1 0.000000002 0.000000049 0.000000153 35 1 0.000000186 -0.000000154 -0.000000386 36 1 -0.000000255 -0.000000821 -0.000000543 37 1 -0.000000524 -0.000000659 -0.000000492 38 1 -0.000000532 -0.000000725 -0.000000331 39 1 -0.000000119 -0.000000056 0.000000006 40 1 -0.000000013 -0.000000019 -0.000000232 41 1 0.000000400 0.000000503 0.000000185 42 1 0.000000607 0.000000740 0.000000223 43 1 0.000000396 0.000000343 0.000000030 44 1 -0.000000202 0.000000009 0.000000057 45 1 -0.000000182 -0.000000103 0.000000095 46 1 0.000000322 0.000000141 -0.000000365 47 1 0.000000346 -0.000000067 -0.000000539 48 1 0.000000510 0.000000289 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000115 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.00D-11 DEPred=-4.41D-11 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.35510223D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39418 0.60582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -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 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.503348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973655 7.928254 6.666304 2 9 0 -2.012119 10.806885 2.820641 3 9 0 2.347911 9.408340 -0.072986 4 8 0 1.087450 8.426212 4.446913 5 7 0 1.127620 11.186061 5.097260 6 7 0 2.117648 10.906729 5.974747 7 7 0 2.737466 12.579334 4.591098 8 7 0 -0.487018 7.382620 6.488843 9 7 0 3.761088 4.252834 12.000365 10 6 0 3.055632 11.765397 5.631112 11 6 0 1.519834 12.182340 4.282826 12 6 0 -0.105028 10.428592 5.106132 13 6 0 -0.056476 9.192652 4.168623 14 6 0 -1.346587 8.331818 4.367058 15 6 0 -1.353552 7.107239 3.441426 16 6 0 -1.470730 7.876727 5.798014 17 6 0 -2.190368 7.235983 8.031292 18 6 0 -0.870752 7.018988 7.765147 19 6 0 2.981818 4.724050 11.286738 20 6 0 0.123777 6.437852 8.684452 21 6 0 -0.112268 6.381105 10.061840 22 6 0 0.818491 5.818552 10.917104 23 6 0 2.013417 5.306797 10.403156 24 6 0 2.264249 5.366880 9.030218 25 6 0 1.324749 5.928612 8.182377 26 6 0 0.058013 9.654069 2.719147 27 6 0 1.168241 9.311365 1.951938 28 6 0 1.265847 9.754696 0.644579 29 6 0 0.293957 10.539153 0.050136 30 6 0 -0.818773 10.888952 0.804423 31 6 0 -0.913279 10.444073 2.109444 32 1 0 4.001414 11.812019 6.152073 33 1 0 0.892633 12.581549 3.498829 34 1 0 0.947405 8.008151 5.317029 35 1 0 -2.208159 8.960421 4.132014 36 1 0 -2.740292 7.011939 8.932387 37 1 0 -1.024541 6.795713 10.475509 38 1 0 0.629818 5.780385 11.983599 39 1 0 3.192090 4.971434 8.633563 40 1 0 1.514470 5.970963 7.117135 41 1 0 1.950676 8.702566 2.383666 42 1 0 0.410660 10.865276 -0.976100 43 1 0 -1.614026 11.500601 0.395489 44 1 0 -0.926972 11.085918 4.822161 45 1 0 -0.255364 10.104988 6.135542 46 1 0 -0.463363 6.500801 3.615240 47 1 0 -2.237239 6.493067 3.627210 48 1 0 -1.365171 7.414060 2.394251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899000 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467693 3.896759 5.601861 2.835724 0.000000 6 N 5.938934 5.197435 6.234843 3.090073 1.352097 7 N 7.652185 5.369791 5.653374 4.471215 2.188382 8 N 2.551974 5.244734 7.429533 2.781639 4.360014 9 N 9.344393 12.670945 13.203868 9.034382 10.132011 10 C 7.221329 5.873636 6.212352 4.052928 2.082753 11 C 6.630962 4.062580 5.230094 3.784491 1.345253 12 C 4.112767 3.000595 5.820746 2.422003 1.446810 13 C 4.043149 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993375 5.875560 2.437176 3.847284 15 C 3.701167 3.808735 5.598838 2.951133 5.053196 16 C 1.736481 4.212325 7.169135 2.944774 4.265462 17 C 1.719293 6.319335 9.539100 5.000851 5.934703 18 C 2.540949 6.332379 8.803699 4.101891 5.336254 19 C 8.190421 11.559200 12.303973 8.004864 9.138123 20 C 3.986013 7.618056 9.511219 4.779014 6.034992 21 C 4.702219 8.696662 10.859620 6.095014 7.019400 22 C 6.074579 9.922124 11.662238 6.981089 7.923150 23 C 6.760694 10.195609 11.255403 6.787120 7.968872 24 C 6.291611 9.297303 9.960358 5.634808 7.114981 25 C 4.977280 7.980003 9.017006 4.499779 6.098982 26 C 5.267780 2.371651 3.619395 2.356385 3.024314 27 C 6.426005 3.620209 2.345494 2.648569 3.661855 28 C 7.587519 4.072764 1.343772 4.031679 4.679132 29 C 7.827372 3.614604 2.347897 4.942246 5.156252 30 C 6.911650 2.344343 3.604156 4.792339 4.722835 31 C 5.598167 1.358265 4.058460 3.679462 3.693624 32 H 7.999979 6.947756 6.874817 4.781469 3.124604 33 H 6.828927 3.470873 4.994492 4.266572 2.134850 34 H 4.147486 4.777410 5.742317 0.975443 3.190593 35 H 2.841475 2.273227 6.216142 3.353443 4.124632 36 H 2.455448 7.230857 10.617405 6.063932 6.862379 37 H 4.426255 8.698380 11.378489 6.592648 7.268598 38 H 6.772886 10.779858 12.707287 8.000717 8.768740 39 H 7.115427 9.743015 9.808301 5.821773 7.442383 40 H 4.917062 7.367688 8.012991 3.652489 5.605960 41 H 6.571879 4.508087 2.586707 2.253557 3.769450 42 H 8.859234 4.504276 2.586739 5.984659 6.123939 43 H 7.343935 2.553640 4.504883 5.758808 5.451808 44 H 4.190539 2.293793 6.123854 3.357491 2.075345 45 H 3.522639 3.816728 6.768173 2.733662 2.039459 46 H 4.200974 4.644609 5.473578 2.608431 5.165198 47 H 3.440664 4.394344 6.573726 3.932242 5.958818 48 H 4.593697 3.480174 4.883789 3.354582 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412248 6.403482 0.000000 9 N 9.125968 11.192660 7.630127 0.000000 10 C 1.317273 1.358438 5.700422 9.874394 0.000000 11 C 2.201627 1.317294 5.650777 11.289849 2.085760 12 C 2.433803 3.601489 3.366861 10.030818 3.471661 13 C 3.305596 4.410693 2.974055 10.015577 4.294544 14 C 4.606057 5.896700 2.478267 10.049569 5.724232 15 C 5.736121 6.928348 3.180168 10.371239 6.777468 16 C 4.699852 6.424957 1.299644 8.886713 5.969721 17 C 6.021857 8.041759 2.302618 7.750648 7.334642 18 C 5.220211 7.349236 1.381460 6.858762 6.519125 19 C 8.196925 10.324573 6.490040 1.156965 9.031729 20 C 5.593647 7.829733 2.467054 5.385129 6.804512 21 C 6.492930 8.744601 3.729582 4.826003 7.658821 22 C 7.211398 9.455633 4.874440 3.504826 8.265076 23 C 7.140092 9.337776 5.087540 2.591576 8.097662 24 C 6.328296 8.482289 4.253384 3.507619 7.288432 25 C 5.503088 7.689289 2.874839 4.829183 6.600982 26 C 4.050949 4.386438 4.434766 11.359010 4.682197 27 C 4.430525 4.484112 5.200331 11.544803 4.808414 28 C 5.519369 5.071415 6.546350 12.862759 5.666724 29 C 6.209829 5.545576 7.213221 13.940831 6.346481 30 C 5.946019 5.462888 6.687082 13.797185 6.251089 31 C 4.933674 4.903661 5.360348 12.570261 5.468117 32 H 2.097515 2.150111 6.314984 9.560416 1.080776 33 H 3.230457 2.143937 6.154062 12.242207 3.145044 34 H 3.194342 4.962560 1.954996 8.166162 4.319741 35 H 5.088849 6.145445 3.317593 10.940943 6.150015 36 H 6.893230 8.935800 3.344482 7.700201 8.190637 37 H 6.857891 9.068035 4.065329 5.629713 8.050699 38 H 8.037372 10.262405 5.831537 3.484041 9.058644 39 H 6.591773 8.627187 4.893820 3.489341 7.429083 40 H 5.102026 7.179634 2.528533 5.643155 6.177290 41 H 4.216880 4.530024 4.953493 10.749819 4.598670 42 H 7.157499 6.272616 8.286138 14.944510 7.173657 43 H 6.738412 6.140219 7.440220 14.700174 7.020511 44 H 3.260411 3.963810 4.084826 10.963373 4.120344 45 H 2.509947 4.179082 2.754954 9.207375 3.738195 46 H 5.625042 6.938744 3.005954 9.654515 6.645528 47 H 6.629962 7.919560 3.470378 10.540792 7.734829 48 H 6.094975 6.952541 4.187818 11.337958 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801039 2.546401 1.563585 0.000000 15 C 5.892449 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230702 4.806034 4.827242 3.916559 4.667301 18 C 6.670956 4.391138 4.280519 3.673820 4.351488 19 C 10.335293 8.959371 8.936845 8.923736 9.274910 20 C 7.370375 5.364954 5.292837 4.938519 5.488160 21 C 8.349556 6.398535 6.529772 6.144866 6.774802 22 C 9.219725 7.474809 7.595533 7.342151 7.890770 23 C 9.218197 7.666751 7.632413 7.541543 7.940010 24 C 8.339208 6.828826 6.607375 6.601066 6.881275 25 C 7.372494 5.635368 5.354621 5.241002 5.571272 26 C 3.312727 2.514789 1.525449 2.537097 3.000092 27 C 3.714721 3.580272 2.535294 3.621695 3.665540 28 C 4.381187 4.715812 3.805695 4.765106 4.657535 29 C 4.703031 5.072918 4.347160 5.118546 5.098349 30 C 4.386482 4.384754 3.844005 4.417000 4.641242 31 C 3.696647 3.103812 2.557418 3.121890 3.619735 32 H 3.128812 4.457660 5.221267 6.625647 7.626154 33 H 1.080463 2.866003 3.582465 4.881407 5.917492 34 H 4.338329 2.647759 1.931231 2.503918 3.102246 35 H 4.929649 2.743645 2.164488 1.092105 2.154425 36 H 8.154762 5.767007 5.886581 4.952447 5.664167 37 H 8.592957 6.547788 6.816105 6.306862 7.048661 38 H 10.053809 8.333390 8.555023 8.272104 8.869218 39 H 8.586182 7.286586 6.950363 7.077771 7.223767 40 H 6.827484 5.151443 4.641214 4.617598 4.798698 41 H 3.987637 3.823206 2.730369 3.865649 3.818619 42 H 5.533645 6.119654 5.429922 6.168927 6.062163 43 H 5.039567 5.061267 4.689257 5.087835 5.352308 44 H 2.734938 1.090096 2.183881 2.822811 4.233000 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054637 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714011 3.512352 2.172934 1.092074 48 H 5.884425 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158731 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767874 10.308121 6.777406 27 C 4.880026 7.248862 6.573117 10.557984 7.394235 28 C 6.129723 8.535389 7.921593 11.895693 8.771848 29 C 6.575768 8.987861 8.559760 12.934498 9.560388 30 C 5.868092 8.212983 7.964358 12.740858 9.099206 31 C 4.528528 6.855004 6.612109 11.494050 7.768914 32 H 6.749536 7.925260 7.022332 8.811565 7.094412 33 H 5.745179 7.656578 7.228629 11.258620 8.076313 34 H 2.469007 4.220081 3.205841 7.110668 3.805751 35 H 2.119847 4.263610 4.330989 9.801672 5.703154 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821477 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870414 4.631772 2.672967 3.401105 40 H 3.779343 4.020172 2.684690 4.592766 2.146740 41 H 4.903652 7.155054 6.305174 9.805944 6.940201 42 H 7.639350 10.053368 9.635628 13.953592 10.630646 43 H 6.506940 8.764965 8.657318 13.625811 9.867030 44 H 3.398068 5.168819 5.020383 9.876374 6.133994 45 H 2.560505 3.945795 3.543686 8.122110 4.482028 46 H 2.769921 4.798391 4.201929 8.595232 5.103489 47 H 2.685972 4.466549 4.389351 9.435908 5.581500 48 H 3.436685 5.699902 5.408054 10.257134 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082732 9.042476 7.942109 6.732795 27 C 8.717605 9.627890 9.390100 8.176934 7.091254 28 C 10.097778 11.009910 10.750465 9.516758 8.453448 29 C 10.848437 11.859604 11.726854 10.548760 9.404943 30 C 10.320834 11.430482 11.459382 10.376032 9.145156 31 C 8.966044 10.097988 10.185422 9.152688 7.891684 32 H 7.855157 8.292055 8.021331 7.269201 6.775039 33 H 9.084517 10.038647 10.091972 9.193968 8.147632 34 H 5.126736 6.014301 5.856824 4.743224 3.560491 35 H 6.797681 8.066560 8.396302 7.543764 6.170797 36 H 2.929185 4.245964 5.260078 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078488 8.709042 7.443238 6.458456 42 H 11.925492 12.926100 12.765304 11.566960 10.444324 43 H 11.040962 12.202754 12.315638 11.279278 10.015941 44 H 7.088952 8.242580 8.555211 7.784539 6.554320 45 H 5.413280 6.510763 6.810473 6.097317 4.912068 46 H 6.457264 7.444853 7.323653 6.168277 4.937964 47 H 6.777353 7.933159 8.086332 7.122092 5.809984 48 H 7.837645 8.941647 8.944158 7.835796 6.553215 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649892 6.484473 7.252521 7.258349 33 H 3.142393 3.628076 4.034492 4.052564 3.612980 34 H 3.201414 3.615379 4.998360 5.879891 5.637554 35 H 2.759144 4.034348 4.986160 5.041300 4.089314 36 H 7.308606 8.324101 9.605188 10.027078 9.208001 37 H 8.336863 9.153582 10.518966 11.155276 10.503659 38 H 10.057955 10.648565 12.032168 12.851701 12.376181 39 H 8.168833 8.220406 9.508621 10.633620 10.601862 40 H 5.918516 6.160959 7.501495 8.502968 8.335525 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955990 4.024019 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319325 3.650749 4.733162 5.439833 5.223302 47 H 4.010573 4.727222 5.639674 5.964329 5.413315 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124182 4.158894 0.000000 34 H 4.436717 4.949109 4.921871 0.000000 35 H 2.822894 7.125380 4.809200 3.502664 0.000000 36 H 7.853030 8.730494 8.587331 5.259503 5.208006 37 H 9.127648 8.313582 9.264206 5.654069 6.806382 38 H 11.028603 9.041846 10.877326 7.036119 8.933876 39 H 9.453463 7.321640 9.463976 5.025899 8.083232 40 H 7.140003 6.421384 7.561657 2.777063 5.630787 41 H 3.363077 5.298595 4.172475 3.177008 4.518752 42 H 3.383904 8.037455 4.816937 6.932151 6.048100 43 H 2.131886 8.047882 4.133099 6.555889 4.557096 44 H 2.787649 5.156053 2.701681 3.637421 2.575942 45 H 4.093568 4.586326 3.795195 2.552125 3.022840 46 H 4.244908 7.387746 6.231194 2.675529 3.059591 47 H 4.434742 8.578286 6.847058 3.910617 2.518633 48 H 3.076736 7.890723 5.746366 3.774067 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829832 10.121390 7.384014 5.482486 42 H 11.088500 12.237667 13.923288 11.611173 9.522244 43 H 9.710571 11.139581 13.116402 11.558314 9.249048 44 H 6.064602 7.097586 9.047567 8.299420 6.114762 45 H 4.854294 5.511647 7.327040 6.669215 4.602825 46 H 5.806697 6.889499 8.470152 6.394127 4.056577 47 H 5.354176 6.961425 8.863249 7.540328 5.150484 48 H 6.693271 8.112035 9.929978 8.103336 5.716685 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498825 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491723 6.394760 6.057130 4.763916 4.402880 47 H 4.895603 6.878811 5.992312 4.923311 4.823436 48 H 3.557416 5.140402 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4994113282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000028 0.000010 -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 4.00D-15 for 725. 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 1283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1157. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000004 -0.000000481 -0.000000503 2 9 0.000000092 0.000000028 -0.000000017 3 9 0.000000586 0.000000879 0.000000411 4 8 0.000000026 0.000000232 0.000000104 5 7 -0.000000126 -0.000000021 0.000000394 6 7 -0.000000426 0.000000164 0.000000446 7 7 -0.000000415 0.000000402 0.000000783 8 7 0.000000075 -0.000000268 -0.000000192 9 7 -0.000000430 -0.000000387 -0.000000045 10 6 -0.000000382 0.000000226 0.000000745 11 6 -0.000000150 0.000000401 0.000000586 12 6 -0.000000202 0.000000037 0.000000234 13 6 0.000000278 0.000000074 -0.000000031 14 6 0.000000109 -0.000000150 -0.000000248 15 6 0.000000518 0.000000060 -0.000000394 16 6 -0.000000068 -0.000000173 -0.000000354 17 6 -0.000000249 -0.000000576 -0.000000415 18 6 -0.000000136 -0.000000367 -0.000000404 19 6 -0.000000265 -0.000000391 -0.000000019 20 6 -0.000000176 -0.000000413 -0.000000210 21 6 -0.000000389 -0.000000504 -0.000000330 22 6 -0.000000455 -0.000000564 -0.000000224 23 6 -0.000000331 -0.000000381 -0.000000158 24 6 -0.000000077 -0.000000214 -0.000000115 25 6 -0.000000180 -0.000000193 -0.000000189 26 6 0.000000198 0.000000313 0.000000102 27 6 0.000000344 0.000000532 0.000000194 28 6 0.000000602 0.000000609 0.000000186 29 6 0.000000467 0.000000623 0.000000278 30 6 0.000000345 0.000000403 0.000000090 31 6 0.000000279 0.000000200 0.000000065 32 1 -0.000000452 0.000000322 0.000000863 33 1 -0.000000209 0.000000240 0.000000524 34 1 0.000000060 0.000000082 0.000000037 35 1 0.000000143 -0.000000135 -0.000000316 36 1 -0.000000281 -0.000000749 -0.000000572 37 1 -0.000000488 -0.000000728 -0.000000409 38 1 -0.000000564 -0.000000740 -0.000000272 39 1 -0.000000030 -0.000000043 -0.000000015 40 1 0.000000049 -0.000000033 -0.000000148 41 1 0.000000391 0.000000524 0.000000229 42 1 0.000000602 0.000000739 0.000000262 43 1 0.000000356 0.000000357 0.000000069 44 1 -0.000000193 -0.000000054 0.000000107 45 1 -0.000000247 -0.000000124 0.000000112 46 1 0.000000437 0.000000125 -0.000000343 47 1 0.000000439 -0.000000073 -0.000000567 48 1 0.000000527 0.000000191 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000030 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= -4.32D-11 DEPred=-5.50D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.75631481D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 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2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22823 -0.00000 0.00000 0.00000 0.00000 1.22823 D6 -0.88294 -0.00000 0.00000 0.00000 0.00000 -0.88294 D7 -2.97946 0.00000 0.00000 0.00000 0.00000 -2.97946 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 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0.00000 -0.00001 -0.00001 1.35989 D67 0.31905 -0.00000 0.00000 -0.00001 -0.00001 0.31904 D68 -2.85245 -0.00000 0.00000 -0.00001 -0.00001 -2.85246 D69 -0.01222 0.00000 0.00000 0.00000 0.00000 -0.01222 D70 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10539 -0.00000 0.00000 -0.00000 -0.00000 3.10539 D72 -0.02147 0.00000 0.00000 0.00000 0.00000 -0.02147 D73 2.84653 0.00000 0.00000 0.00001 0.00001 2.84653 D74 -0.29816 0.00000 0.00000 0.00000 0.00000 -0.29816 D75 -0.31053 0.00000 0.00000 0.00000 0.00000 -0.31052 D76 2.82796 -0.00000 0.00000 0.00000 0.00000 2.82797 D77 3.12699 -0.00000 0.00000 -0.00000 -0.00000 3.12699 D78 -0.03347 -0.00000 0.00000 -0.00000 -0.00000 -0.03347 D79 -0.01153 -0.00000 0.00000 -0.00000 -0.00000 -0.01153 D80 3.11119 0.00000 0.00000 0.00000 0.00000 3.11119 D81 -3.13011 0.00000 0.00000 0.00000 0.00000 -3.13011 D82 0.00481 0.00000 0.00000 0.00000 0.00000 0.00482 D83 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D84 -3.13981 0.00000 0.00000 0.00000 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0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13799 D108 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14061 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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=-2.490146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928274 6.666313 2 9 0 -2.012121 10.806877 2.820636 3 9 0 2.347917 9.408340 -0.072983 4 8 0 1.087454 8.426218 4.446917 5 7 0 1.127616 11.186071 5.097254 6 7 0 2.117648 10.906745 5.974738 7 7 0 2.737452 12.579355 4.591090 8 7 0 -0.487016 7.382619 6.488845 9 7 0 3.761077 4.252801 12.000359 10 6 0 3.055626 11.765418 5.631102 11 6 0 1.519821 12.182353 4.282820 12 6 0 -0.105029 10.428597 5.106130 13 6 0 -0.056473 9.192654 4.168624 14 6 0 -1.346583 8.331818 4.367060 15 6 0 -1.353544 7.107235 3.441433 16 6 0 -1.470726 7.876732 5.798018 17 6 0 -2.190363 7.236000 8.031300 18 6 0 -0.870749 7.018994 7.765151 19 6 0 2.981810 4.724025 11.286735 20 6 0 0.123778 6.437851 8.684454 21 6 0 -0.112266 6.381104 10.061843 22 6 0 0.818490 5.818543 10.917105 23 6 0 2.013412 5.306781 10.403155 24 6 0 2.264243 5.366864 9.030217 25 6 0 1.324745 5.928603 8.182377 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168245 9.311366 1.951940 28 6 0 1.265851 9.754694 0.644580 29 6 0 0.293959 10.539145 0.050134 30 6 0 -0.818774 10.888943 0.804419 31 6 0 -0.913279 10.444067 2.109441 32 1 0 4.001409 11.812046 6.152060 33 1 0 0.892616 12.581559 3.498826 34 1 0 0.947408 8.008156 5.317032 35 1 0 -2.208156 8.960418 4.132013 36 1 0 -2.740286 7.011963 8.932397 37 1 0 -1.024536 6.795717 10.475514 38 1 0 0.629819 5.780375 11.983600 39 1 0 3.192080 4.971412 8.633559 40 1 0 1.514465 5.970955 7.117134 41 1 0 1.950683 8.702572 2.383671 42 1 0 0.410661 10.865266 -0.976103 43 1 0 -1.614029 11.500587 0.395483 44 1 0 -0.926976 11.085919 4.822158 45 1 0 -0.255362 10.104995 6.135541 46 1 0 -0.463354 6.500799 3.615251 47 1 0 -2.237230 6.493063 3.627216 48 1 0 -1.365161 7.414053 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467682 3.896758 5.601858 2.835725 0.000000 6 N 5.938927 5.197434 6.234835 3.090073 1.352097 7 N 7.652174 5.369788 5.653374 4.471222 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360023 9 N 9.344393 12.670953 13.203870 9.034387 10.132039 10 C 7.221321 5.873634 6.212347 4.052932 2.082753 11 C 6.630950 4.062577 5.230096 3.784498 1.345253 12 C 4.112756 3.000596 5.820745 2.422003 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701175 3.808734 5.598840 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265463 17 C 1.719293 6.319331 9.539100 5.000850 5.934700 18 C 2.540949 6.332378 8.803700 4.101892 5.336259 19 C 8.190421 11.559207 12.303976 8.004869 9.138148 20 C 3.986013 7.618058 9.511220 4.779016 6.035005 21 C 4.702219 8.696666 10.859621 6.095016 7.019413 22 C 6.074579 9.922129 11.662239 6.981092 7.923167 23 C 6.760694 10.195615 11.255405 6.787124 7.968894 24 C 6.291611 9.297307 9.960360 5.634813 7.115004 25 C 4.977280 7.980006 9.017007 4.499783 6.099000 26 C 5.267776 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587518 4.072764 1.343772 4.031679 4.679129 29 C 7.827370 3.614604 2.347897 4.942246 5.156250 30 C 6.911646 2.344343 3.604156 4.792339 4.722833 31 C 5.598162 1.358265 4.058460 3.679462 3.693622 32 H 7.999972 6.947754 6.874809 4.781472 3.124604 33 H 6.828912 3.470869 4.994500 4.266579 2.134850 34 H 4.147483 4.777410 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455448 7.230853 10.617406 6.063930 6.862373 37 H 4.426255 8.698384 11.378489 6.592649 7.268606 38 H 6.772886 10.779865 12.707289 8.000719 8.768758 39 H 7.115427 9.743020 9.808304 5.821779 7.442409 40 H 4.917062 7.367690 8.012993 3.652495 5.605979 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123937 43 H 7.343929 2.553640 4.504882 5.758808 5.451806 44 H 4.190524 2.293795 6.123855 3.357491 2.075345 45 H 3.522628 3.816731 6.768172 2.733661 2.039459 46 H 4.200981 4.644609 5.473582 2.608431 5.165199 47 H 3.440676 4.394342 6.573727 3.932242 5.958819 48 H 4.593704 3.480174 4.883789 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403494 0.000000 9 N 9.126003 11.192702 7.630127 0.000000 10 C 1.317273 1.358438 5.700435 9.874437 0.000000 11 C 2.201627 1.317294 5.650787 11.289882 2.085760 12 C 2.433804 3.601489 3.366867 10.030834 3.471661 13 C 3.305595 4.410696 2.974058 10.015584 4.294545 14 C 4.606058 5.896702 2.478267 10.049568 5.724234 15 C 5.736121 6.928351 3.180162 10.371228 6.777470 16 C 4.699855 6.424959 1.299644 8.886714 5.969724 17 C 6.021857 8.041756 2.302618 7.750648 7.334642 18 C 5.220220 7.349244 1.381460 6.858763 6.519135 19 C 8.196957 10.324611 6.490040 1.156965 9.031769 20 C 5.593665 7.829750 2.467054 5.385129 6.804532 21 C 6.492947 8.744618 3.729582 4.826003 7.658841 22 C 7.211422 9.455658 4.874440 3.504826 8.265103 23 C 7.140121 9.337808 5.087540 2.591577 8.097697 24 C 6.328327 8.482323 4.253383 3.507619 7.288468 25 C 5.503113 7.689316 2.874838 4.829183 6.601012 26 C 4.050945 4.386439 4.434768 11.359016 4.682194 27 C 4.430519 4.484113 5.200333 11.544807 4.808410 28 C 5.519362 5.071415 6.546351 12.862764 5.666719 29 C 6.209823 5.545574 7.213222 13.940836 6.346476 30 C 5.946015 5.462885 6.687083 13.797191 6.251084 31 C 4.933671 4.903659 5.360349 12.570268 5.468114 32 H 2.097515 2.150111 6.314998 9.560467 1.080776 33 H 3.230457 2.143937 6.154070 12.242236 3.145044 34 H 3.194348 4.962571 1.954997 8.166167 4.319751 35 H 5.088851 6.145445 3.317594 10.940944 6.150015 36 H 6.893228 8.935794 3.344482 7.700200 8.190634 37 H 6.857904 9.068046 4.065330 5.629713 8.050713 38 H 8.037395 10.262429 5.831538 3.484041 9.058671 39 H 6.591806 8.627227 4.893820 3.489341 7.429125 40 H 5.102051 7.179662 2.528531 5.643155 6.177320 41 H 4.216873 4.530027 4.953494 10.749822 4.598667 42 H 7.157493 6.272614 8.286139 14.944515 7.173651 43 H 6.738409 6.140215 7.440221 14.700181 7.020507 44 H 3.260411 3.963809 4.084830 10.963389 4.120343 45 H 2.509948 4.179082 2.754962 9.207391 3.738196 46 H 5.625043 6.938750 3.005946 9.654499 6.645531 47 H 6.629963 7.919562 3.470372 10.540777 7.734831 48 H 6.094973 6.952542 4.187813 11.337946 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230697 4.806028 4.827240 3.916559 4.667304 18 C 6.670962 4.391140 4.280520 3.673819 4.351485 19 C 10.335323 8.959386 8.936851 8.923736 9.274899 20 C 7.370388 5.364961 5.292840 4.938518 5.488154 21 C 8.349569 6.398542 6.529775 6.144866 6.774797 22 C 9.219744 7.474819 7.595537 7.342151 7.890763 23 C 9.218222 7.666764 7.632418 7.541542 7.940000 24 C 8.339235 6.828840 6.607381 6.601064 6.881263 25 C 7.372516 5.635379 5.354625 5.241000 5.571262 26 C 3.312729 2.514789 1.525449 2.537097 3.000093 27 C 3.714724 3.580271 2.535294 3.621695 3.665542 28 C 4.381189 4.715812 3.805695 4.765107 4.657537 29 C 4.703031 5.072918 4.347160 5.118546 5.098350 30 C 4.386481 4.384754 3.844005 4.416999 4.641242 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338338 2.647761 1.931231 2.503916 3.102242 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154755 5.767000 5.886578 4.952447 5.664170 37 H 8.592966 6.547793 6.816107 6.306864 7.048659 38 H 10.053827 8.333401 8.555028 8.272104 8.869212 39 H 8.586213 7.286601 6.950369 7.077769 7.223754 40 H 6.827506 5.151454 4.641218 4.617595 4.798687 41 H 3.987642 3.823205 2.730369 3.865650 3.818622 42 H 5.533645 6.119654 5.429922 6.168926 6.062164 43 H 5.039565 5.061268 4.689257 5.087834 5.352308 44 H 2.734936 1.090096 2.183880 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054642 4.216481 2.778103 2.167473 1.091062 47 H 6.849327 4.714011 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308126 6.777408 27 C 4.880026 7.248862 6.573118 10.557987 7.394237 28 C 6.129724 8.535388 7.921593 11.895697 8.771850 29 C 6.575768 8.987859 8.559760 12.934503 9.560390 30 C 5.868091 8.212981 7.964358 12.740863 9.099208 31 C 4.528527 6.855002 6.612109 11.494056 7.768916 32 H 6.749541 7.925261 7.022344 8.811612 7.094435 33 H 5.745178 7.656571 7.228632 11.258646 8.076323 34 H 2.469006 4.220080 3.205842 7.110672 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821478 2.743571 2.723889 4.582663 2.157449 38 H 6.860644 5.068821 4.645556 2.670836 3.401869 39 H 6.182471 5.870415 4.631772 2.672967 3.401105 40 H 3.779341 4.020172 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305175 9.805947 6.940203 42 H 7.639350 10.053367 9.635628 13.953596 10.630647 43 H 6.506938 8.764962 8.657318 13.625817 9.867032 44 H 3.398065 5.168811 5.020382 9.876389 6.133999 45 H 2.560505 3.945790 3.543689 8.122126 4.482036 46 H 2.769921 4.798392 4.201925 8.595217 5.103481 47 H 2.685973 4.466554 4.389349 9.435894 5.581493 48 H 3.436685 5.699905 5.408051 10.257123 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082736 9.042481 7.942113 6.732798 27 C 8.717607 9.627893 9.390103 8.176937 7.091256 28 C 10.097780 11.009913 10.750468 9.516761 8.453450 29 C 10.848439 11.859607 11.726857 10.548763 9.404945 30 C 10.320837 11.430486 11.459387 10.376035 9.145158 31 C 8.966047 10.097992 10.185427 9.152692 7.891687 32 H 7.855180 8.292087 8.021372 7.269243 6.775072 33 H 9.084527 10.038663 10.091994 9.193991 8.147651 34 H 5.126738 6.014303 5.856828 4.743229 3.560495 35 H 6.797683 8.066563 8.396304 7.543764 6.170797 36 H 2.929184 4.245963 5.260078 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282469 9.078490 8.709044 7.443241 6.458459 42 H 11.925494 12.926103 12.765307 11.566962 10.444326 43 H 11.040966 12.202758 12.315643 11.279281 10.015943 44 H 7.088958 8.242589 8.555223 7.784550 6.554328 45 H 5.413288 6.510775 6.810486 6.097331 4.912079 46 H 6.457255 7.444842 7.323639 6.168262 4.937950 47 H 6.777347 7.933151 8.086320 7.122078 5.809972 48 H 7.837641 8.941640 8.944149 7.835784 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484466 7.252514 7.258343 33 H 3.142397 3.628083 4.034499 4.052569 3.612981 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041298 4.089312 36 H 7.308604 8.324101 9.605187 10.027076 9.207998 37 H 8.336865 9.153583 10.518967 11.155278 10.503662 38 H 10.057959 10.648568 12.032170 12.851704 12.376186 39 H 8.168837 8.220410 9.508624 10.633623 10.601866 40 H 5.918519 6.160961 7.501496 8.502969 8.335526 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319327 3.650753 4.733166 5.439836 5.223303 47 H 4.010574 4.727224 5.639675 5.964329 5.413314 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509093 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949118 4.921879 0.000000 35 H 2.822892 7.125381 4.809197 3.502664 0.000000 36 H 7.853027 8.730494 8.587321 5.259501 5.208006 37 H 9.127651 8.313599 9.264212 5.654070 6.806386 38 H 11.028608 9.041876 10.877342 7.036121 8.933879 39 H 9.453468 7.321688 9.464004 5.025905 8.083232 40 H 7.140005 6.421417 7.561676 2.777069 5.630785 41 H 3.363077 5.298591 4.172483 3.177008 4.518752 42 H 3.383904 8.037448 4.816941 6.932151 6.048098 43 H 2.131886 8.047877 4.133099 6.555889 4.557094 44 H 2.787651 5.156052 2.701678 3.637422 2.575941 45 H 4.093569 4.586327 3.795193 2.552126 3.022843 46 H 4.244909 7.387750 6.231199 2.675524 3.059591 47 H 4.434741 8.578288 6.847059 3.910614 2.518632 48 H 3.076736 7.890722 5.746368 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317708 0.000000 38 H 4.710016 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829833 10.121391 7.384018 5.482490 42 H 11.088498 12.237669 13.923291 11.611176 9.522245 43 H 9.710567 11.139584 13.116407 11.558318 9.249049 44 H 6.064592 7.097589 9.047577 8.299433 6.114769 45 H 4.854287 5.511652 7.327051 6.669230 4.602836 46 H 5.806699 6.889493 8.470142 6.394110 4.056562 47 H 5.354182 6.961423 8.863241 7.540312 5.150470 48 H 6.693275 8.112033 9.929972 8.103322 5.716673 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954645 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491728 6.394763 6.057131 4.763915 4.402880 47 H 4.895605 6.878811 5.992310 4.923310 4.823437 48 H 3.557416 5.140402 4.555962 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989941330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000016 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 4.22D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000574 -0.000000561 2 9 0.000000136 0.000000051 -0.000000026 3 9 0.000000623 0.000000850 0.000000376 4 8 0.000000069 0.000000184 0.000000117 5 7 -0.000000147 0.000000080 0.000000443 6 7 -0.000000434 0.000000197 0.000000486 7 7 -0.000000307 0.000000392 0.000000750 8 7 0.000000004 -0.000000186 -0.000000159 9 7 -0.000000333 -0.000000358 0.000000015 10 6 -0.000000397 0.000000192 0.000000732 11 6 -0.000000252 0.000000292 0.000000593 12 6 -0.000000182 0.000000002 0.000000196 13 6 0.000000137 0.000000125 -0.000000059 14 6 0.000000160 -0.000000043 -0.000000243 15 6 0.000000490 0.000000048 -0.000000381 16 6 0.000000065 -0.000000215 -0.000000316 17 6 -0.000000183 -0.000000612 -0.000000463 18 6 -0.000000134 -0.000000372 -0.000000393 19 6 -0.000000524 -0.000000341 -0.000000201 20 6 -0.000000193 -0.000000419 -0.000000251 21 6 -0.000000367 -0.000000597 -0.000000328 22 6 -0.000000287 -0.000000640 -0.000000265 23 6 -0.000000301 -0.000000348 -0.000000146 24 6 -0.000000123 -0.000000195 0.000000023 25 6 -0.000000122 -0.000000192 -0.000000124 26 6 0.000000206 0.000000291 0.000000073 27 6 0.000000339 0.000000502 0.000000203 28 6 0.000000535 0.000000628 0.000000244 29 6 0.000000505 0.000000624 0.000000248 30 6 0.000000354 0.000000415 0.000000119 31 6 0.000000238 0.000000208 0.000000093 32 1 -0.000000447 0.000000323 0.000000859 33 1 -0.000000189 0.000000271 0.000000525 34 1 0.000000070 0.000000080 0.000000033 35 1 0.000000146 -0.000000116 -0.000000311 36 1 -0.000000295 -0.000000744 -0.000000562 37 1 -0.000000496 -0.000000701 -0.000000397 38 1 -0.000000556 -0.000000703 -0.000000306 39 1 -0.000000071 -0.000000025 -0.000000009 40 1 0.000000039 -0.000000050 -0.000000150 41 1 0.000000382 0.000000515 0.000000214 42 1 0.000000603 0.000000747 0.000000265 43 1 0.000000361 0.000000371 0.000000076 44 1 -0.000000198 -0.000000048 0.000000110 45 1 -0.000000241 -0.000000145 0.000000097 46 1 0.000000445 0.000000128 -0.000000342 47 1 0.000000441 -0.000000077 -0.000000563 48 1 0.000000525 0.000000189 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000361 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 0.000000042 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= 3.87D-11 DEPred=-2.49D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.00839634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16193 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 -0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 -0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 -0.00000 -0.00000 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.22823 0.00000 0.00000 -0.00001 -0.00001 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00001 -0.00001 -0.88295 D7 -2.97946 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 -0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 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-3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.559207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973662 7.928233 6.666296 2 9 0 -2.012116 10.806894 2.820647 3 9 0 2.347903 9.408339 -0.072990 4 8 0 1.087446 8.426205 4.446908 5 7 0 1.127626 11.186050 5.097264 6 7 0 2.117653 10.906713 5.974751 7 7 0 2.737481 12.579314 4.591103 8 7 0 -0.487020 7.382620 6.488841 9 7 0 3.761098 4.252867 12.000372 10 6 0 3.055642 11.765375 5.631117 11 6 0 1.519846 12.182327 4.282830 12 6 0 -0.105025 10.428587 5.106134 13 6 0 -0.056478 9.192649 4.168622 14 6 0 -1.346591 8.331819 4.367056 15 6 0 -1.353561 7.107242 3.441420 16 6 0 -1.470734 7.876722 5.798010 17 6 0 -2.190374 7.235964 8.031284 18 6 0 -0.870755 7.018982 7.765143 19 6 0 2.981825 4.724075 11.286744 20 6 0 0.123776 6.437853 8.684450 21 6 0 -0.112274 6.381102 10.061838 22 6 0 0.818488 5.818556 10.917104 23 6 0 2.013421 5.306814 10.403159 24 6 0 2.264258 5.366901 9.030222 25 6 0 1.324754 5.928626 8.182379 26 6 0 0.058011 9.654070 2.719147 27 6 0 1.168235 9.311362 1.951935 28 6 0 1.265842 9.754698 0.644578 29 6 0 0.293954 10.539160 0.050139 30 6 0 -0.818773 10.888962 0.804428 31 6 0 -0.913279 10.444080 2.109447 32 1 0 4.001424 11.811992 6.152078 33 1 0 0.892648 12.581540 3.498834 34 1 0 0.947402 8.008146 5.317025 35 1 0 -2.208161 8.960425 4.132016 36 1 0 -2.740300 7.011914 8.932377 37 1 0 -1.024552 6.795700 10.475504 38 1 0 0.629812 5.780386 11.983598 39 1 0 3.192103 4.971465 8.633569 40 1 0 1.514479 5.970980 7.117137 41 1 0 1.950669 8.702560 2.383660 42 1 0 0.410657 10.865287 -0.976097 43 1 0 -1.614024 11.500616 0.395497 44 1 0 -0.926967 11.085917 4.822166 45 1 0 -0.255361 10.104980 6.135543 46 1 0 -0.463373 6.500801 3.615230 47 1 0 -2.237250 6.493072 3.627203 48 1 0 -1.365182 7.414067 2.394246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899007 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654703 4.233166 4.794040 0.000000 5 N 5.467705 3.896758 5.601862 2.835723 0.000000 6 N 5.938945 5.197435 6.234847 3.090073 1.352097 7 N 7.652198 5.369792 5.653372 4.471210 2.188382 8 N 2.551974 5.244732 7.429533 2.781637 4.360006 9 N 9.344393 12.670936 13.203866 9.034378 10.131984 10 C 7.221341 5.873636 6.212355 4.052925 2.082753 11 C 6.630976 4.062580 5.230092 3.784487 1.345253 12 C 4.112779 3.000594 5.820747 2.422003 1.446810 13 C 4.043153 2.871819 4.880455 1.404793 2.497625 14 C 2.845478 2.993376 5.875559 2.437175 3.847284 15 C 3.701159 3.808737 5.598836 2.951133 5.053196 16 C 1.736482 4.212327 7.169134 2.944774 4.265463 17 C 1.719293 6.319339 9.539100 5.000853 5.934709 18 C 2.540949 6.332378 8.803699 4.101891 5.336250 19 C 8.190421 11.559192 12.303973 8.004860 9.138098 20 C 3.986013 7.618053 9.511219 4.779013 6.034981 21 C 4.702219 8.696659 10.859621 6.095015 7.019393 22 C 6.074579 9.922119 11.662239 6.981089 7.923137 23 C 6.760694 10.195603 11.255403 6.787117 7.968850 24 C 6.291612 9.297296 9.960356 5.634802 7.114955 25 C 4.977281 7.979998 9.017004 4.499773 6.098959 26 C 5.267783 2.371651 3.619395 2.356385 3.024315 27 C 6.426007 3.620209 2.345494 2.648569 3.661857 28 C 7.587520 4.072764 1.343772 4.031679 4.679133 29 C 7.827375 3.614604 2.347897 4.942245 5.156253 30 C 6.911654 2.344343 3.604157 4.792339 4.722835 31 C 5.598172 1.358265 4.058460 3.679462 3.693624 32 H 7.999989 6.947756 6.874820 4.781466 3.124604 33 H 6.828941 3.470873 4.994487 4.266568 2.134850 34 H 4.147489 4.777409 5.742317 0.975443 3.190588 35 H 2.841476 2.273229 6.216142 3.353443 4.124632 36 H 2.455448 7.230862 10.617405 6.063934 6.862387 37 H 4.426254 8.698379 11.378491 6.592651 7.268598 38 H 6.772886 10.779854 12.707289 8.000718 8.768730 39 H 7.115427 9.743008 9.808298 5.821765 7.442351 40 H 4.917063 7.367683 8.012987 3.652480 5.605934 41 H 6.571879 4.508087 2.586707 2.253556 3.769452 42 H 8.859236 4.504276 2.586739 5.984659 6.123940 43 H 7.343940 2.553640 4.504883 5.758808 5.451807 44 H 4.190554 2.293792 6.123854 3.357491 2.075345 45 H 3.522653 3.816727 6.768174 2.733662 2.039458 46 H 4.200966 4.644610 5.473574 2.608430 5.165197 47 H 3.440651 4.394346 6.573723 3.932241 5.958818 48 H 4.593690 3.480175 4.883787 3.354583 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412237 6.403471 0.000000 9 N 9.125935 11.192622 7.630127 0.000000 10 C 1.317273 1.358438 5.700411 9.874354 0.000000 11 C 2.201627 1.317294 5.650768 11.289818 2.085760 12 C 2.433803 3.601489 3.366855 10.030800 3.471660 13 C 3.305596 4.410692 2.974052 10.015570 4.294543 14 C 4.606056 5.896699 2.478268 10.049570 5.724231 15 C 5.736120 6.928345 3.180173 10.371252 6.777466 16 C 4.699851 6.424957 1.299644 8.886713 5.969719 17 C 6.021862 8.041765 2.302618 7.750648 7.334647 18 C 5.220204 7.349231 1.381460 6.858762 6.519118 19 C 8.196894 10.324538 6.490040 1.156965 9.031692 20 C 5.593632 7.829718 2.467054 5.385129 6.804496 21 C 6.492920 8.744591 3.729582 4.826003 7.658810 22 C 7.211381 9.455616 4.874440 3.504826 8.265057 23 C 7.140065 9.337747 5.087540 2.591576 8.097631 24 C 6.328263 8.482254 4.253384 3.507619 7.288393 25 C 5.503059 7.689260 2.874839 4.829183 6.600951 26 C 4.050950 4.386437 4.434764 11.359005 4.682197 27 C 4.430529 4.484110 5.200330 11.544799 4.808415 28 C 5.519372 5.071414 6.546349 12.862757 5.666726 29 C 6.209831 5.545575 7.213221 13.940826 6.346482 30 C 5.946020 5.462888 6.687081 13.797179 6.251089 31 C 4.933675 4.903661 5.360347 12.570255 5.468118 32 H 2.097515 2.150111 6.314972 9.560370 1.080776 33 H 3.230457 2.143937 6.154055 12.242179 3.145044 34 H 3.194336 4.962553 1.954994 8.166158 4.319734 35 H 5.088849 6.145445 3.317592 10.940941 6.150014 36 H 6.893237 8.935809 3.344482 7.700201 8.190644 37 H 6.857890 9.068035 4.065329 5.629713 8.050698 38 H 8.037359 10.262392 5.831537 3.484041 9.058629 39 H 6.591732 8.627142 4.893821 3.489341 7.429035 40 H 5.101992 7.179601 2.528534 5.643155 6.177253 41 H 4.216884 4.530022 4.953491 10.749817 4.598671 42 H 7.157502 6.272616 8.286138 14.944507 7.173658 43 H 6.738413 6.140219 7.440219 14.700167 7.020512 44 H 3.260410 3.963811 4.084821 10.963355 4.120344 45 H 2.509945 4.179082 2.754946 9.207355 3.738195 46 H 5.625042 6.938740 3.005962 9.654531 6.645525 47 H 6.629961 7.919558 3.470385 10.540809 7.734827 48 H 6.094976 6.952539 4.187823 11.337971 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381718 1.552041 0.000000 14 C 4.801039 2.546401 1.563584 0.000000 15 C 5.892447 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975881 2.527190 1.506704 2.481803 17 C 7.230708 4.806040 4.827244 3.916559 4.667299 18 C 6.670952 4.391136 4.280518 3.673820 4.351491 19 C 10.335265 8.959355 8.936839 8.923737 9.274922 20 C 7.370363 5.364946 5.292834 4.938520 5.488167 21 C 8.349548 6.398530 6.529771 6.144866 6.774807 22 C 9.219711 7.474800 7.595530 7.342151 7.890777 23 C 9.218173 7.666736 7.632408 7.541543 7.940021 24 C 8.339179 6.828809 6.607369 6.601067 6.881288 25 C 7.372470 5.635353 5.354614 5.241003 5.571284 26 C 3.312726 2.514789 1.525449 2.537096 3.000091 27 C 3.714719 3.580273 2.535294 3.621694 3.665538 28 C 4.381185 4.715812 3.805695 4.765106 4.657534 29 C 4.703029 5.072918 4.347160 5.118547 5.098349 30 C 4.386481 4.384753 3.844005 4.417001 4.641243 31 C 3.696646 3.103811 2.557418 3.121891 3.619735 32 H 3.128812 4.457660 5.221266 6.625645 7.626152 33 H 1.080463 2.866003 3.582463 4.881407 5.917490 34 H 4.338322 2.647756 1.931231 2.503919 3.102250 35 H 4.929649 2.743645 2.164488 1.092105 2.154425 36 H 8.154772 5.767015 5.886584 4.952447 5.664163 37 H 8.592958 6.547788 6.816106 6.306862 7.048663 38 H 10.053797 8.333383 8.555022 8.272104 8.869224 39 H 8.586146 7.286565 6.950355 7.077772 7.223782 40 H 6.827456 5.151426 4.641206 4.617600 4.798713 41 H 3.987635 3.823207 2.730369 3.865648 3.818617 42 H 5.533643 6.119654 5.429922 6.168927 6.062163 43 H 5.039566 5.061267 4.689257 5.087836 5.352309 44 H 2.734939 1.090096 2.183881 2.822812 4.233001 45 H 3.301405 1.089498 2.177311 2.731745 4.177413 46 H 6.054633 4.216480 2.778101 2.167473 1.091062 47 H 6.849324 4.714011 3.512352 2.172935 1.092074 48 H 5.884423 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717469 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540447 4.933054 3.762725 2.453572 2.418297 25 C 4.158731 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254699 5.767874 10.308116 6.777405 27 C 4.880025 7.248863 6.573117 10.557981 7.394234 28 C 6.129723 8.535389 7.921593 11.895691 8.771848 29 C 6.575768 8.987862 8.559760 12.934495 9.560387 30 C 5.868093 8.212986 7.964358 12.740853 9.099204 31 C 4.528529 6.855007 6.612109 11.494044 7.768912 32 H 6.749535 7.925264 7.022325 8.811523 7.094394 33 H 5.745181 7.656586 7.228626 11.258595 8.076303 34 H 2.469007 4.220083 3.205841 7.110664 3.805750 35 H 2.119847 4.263610 4.330989 9.801671 5.703153 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821476 2.743572 2.723888 4.582663 2.157449 38 H 6.860642 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870414 4.631772 2.672967 3.401105 40 H 3.779344 4.020172 2.684690 4.592766 2.146740 41 H 4.903651 7.155053 6.305174 9.805943 6.940200 42 H 7.639350 10.053370 9.635629 13.953589 10.630645 43 H 6.506941 8.764968 8.657318 13.625806 9.867028 44 H 3.398071 5.168827 5.020382 9.876358 6.133987 45 H 2.560506 3.945803 3.543683 8.122092 4.482019 46 H 2.769921 4.798388 4.201934 8.595247 5.103499 47 H 2.685971 4.466544 4.389354 9.435924 5.581509 48 H 3.436685 5.699900 5.408057 10.257146 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082730 9.042472 7.942104 6.732791 27 C 8.717606 9.627890 9.390097 8.176930 7.091250 28 C 10.097779 11.009910 10.750463 9.516755 8.453445 29 C 10.848437 11.859602 11.726851 10.548756 9.404940 30 C 10.320833 11.430480 11.459378 10.376027 9.145152 31 C 8.966042 10.097985 10.185417 9.152683 7.891680 32 H 7.855144 8.292034 8.021296 7.269158 6.775004 33 H 9.084510 10.038635 10.091951 9.193943 8.147612 34 H 5.126737 6.014300 5.856821 4.743218 3.560485 35 H 6.797679 8.066558 8.396301 7.543764 6.170797 36 H 2.929185 4.245964 5.260078 5.268893 4.273251 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078489 8.709040 7.443235 6.458453 42 H 11.925492 12.926099 12.765302 11.566957 10.444322 43 H 11.040961 12.202751 12.315634 11.279273 10.015938 44 H 7.088947 8.242571 8.555197 7.784523 6.554306 45 H 5.413274 6.510753 6.810457 6.097298 4.912051 46 H 6.457271 7.444863 7.323667 6.168293 4.937979 47 H 6.777358 7.933168 8.086346 7.122110 5.810000 48 H 7.837650 8.941654 8.944169 7.835809 6.553226 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656160 5.649894 6.484475 7.252523 7.258350 33 H 3.142390 3.628072 4.034487 4.052560 3.612977 34 H 3.201414 3.615379 4.998361 5.879891 5.637554 35 H 2.759144 4.034348 4.986160 5.041300 4.089315 36 H 7.308608 8.324102 9.605189 10.027079 9.208004 37 H 8.336864 9.153584 10.518968 11.155276 10.503659 38 H 10.057954 10.648566 12.032168 12.851700 12.376179 39 H 8.168826 8.220400 9.508616 10.633615 10.601857 40 H 5.918510 6.160953 7.501491 8.502965 8.335521 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972045 4.902326 4.955990 4.024018 45 H 3.460243 4.489881 5.708543 6.125554 5.417827 46 H 3.319323 3.650746 4.733160 5.439831 5.223301 47 H 4.010573 4.727220 5.639673 5.964329 5.413316 48 H 2.673696 3.195868 3.932197 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509097 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949102 4.921865 0.000000 35 H 2.822895 7.125379 4.809201 3.502665 0.000000 36 H 7.853034 8.730501 8.587342 5.259505 5.208007 37 H 9.127648 8.313581 9.264207 5.654072 6.806380 38 H 11.028600 9.041829 10.877316 7.036120 8.933873 39 H 9.453457 7.321585 9.463945 5.025891 8.083232 40 H 7.139999 6.421343 7.561633 2.777053 5.630788 41 H 3.363077 5.298597 4.172471 3.177008 4.518751 42 H 3.383904 8.037457 4.816933 6.932152 6.048101 43 H 2.131886 8.047883 4.133098 6.555889 4.557098 44 H 2.787649 5.156053 2.701684 3.637419 2.575943 45 H 4.093567 4.586325 3.795196 2.552122 3.022839 46 H 4.244907 7.387743 6.231190 2.675533 3.059591 47 H 4.434743 8.578283 6.847057 3.910620 2.518633 48 H 3.076736 7.890722 5.746363 3.774070 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710018 2.458075 0.000000 39 H 6.280614 4.949822 4.294459 0.000000 40 H 4.741495 4.290160 4.949890 2.472453 0.000000 41 H 8.230988 8.829835 10.121392 7.384009 5.482480 42 H 11.088501 12.237668 13.923287 11.611169 9.522242 43 H 9.710575 11.139580 13.116399 11.558309 9.249045 44 H 6.064612 7.097585 9.047560 8.299401 6.114747 45 H 4.854303 5.511647 7.327032 6.669192 4.602806 46 H 5.806693 6.889503 8.470162 6.394147 4.056595 47 H 5.354169 6.961426 8.863256 7.540349 5.150503 48 H 6.693268 8.112036 9.929984 8.103351 5.716698 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954642 4.498824 0.000000 45 H 4.572743 7.183110 6.061509 1.771511 0.000000 46 H 3.491719 6.394759 6.057130 4.763916 4.402880 47 H 4.895600 6.878811 5.992314 4.923312 4.823436 48 H 3.557414 5.140402 4.555963 4.423721 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724191 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4998076167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000029 -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 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3043 2474. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000073 -0.000000424 -0.000000487 2 9 0.000000078 0.000000011 -0.000000012 3 9 0.000000560 0.000000888 0.000000427 4 8 0.000000034 0.000000235 0.000000085 5 7 -0.000000179 -0.000000024 0.000000336 6 7 -0.000000344 0.000000119 0.000000414 7 7 -0.000000522 0.000000376 0.000000750 8 7 0.000000108 -0.000000314 -0.000000181 9 7 -0.000000442 -0.000000435 -0.000000035 10 6 -0.000000347 0.000000261 0.000000825 11 6 -0.000000077 0.000000481 0.000000576 12 6 -0.000000252 0.000000033 0.000000244 13 6 0.000000360 0.000000066 0.000000035 14 6 0.000000087 -0.000000242 -0.000000253 15 6 0.000000528 0.000000054 -0.000000427 16 6 -0.000000203 -0.000000107 -0.000000369 17 6 -0.000000236 -0.000000556 -0.000000406 18 6 -0.000000177 -0.000000362 -0.000000398 19 6 -0.000000274 -0.000000314 -0.000000062 20 6 -0.000000177 -0.000000398 -0.000000221 21 6 -0.000000369 -0.000000498 -0.000000299 22 6 -0.000000440 -0.000000582 -0.000000232 23 6 -0.000000352 -0.000000399 -0.000000141 24 6 -0.000000093 -0.000000205 -0.000000123 25 6 -0.000000116 -0.000000232 -0.000000168 26 6 0.000000191 0.000000327 0.000000100 27 6 0.000000355 0.000000541 0.000000189 28 6 0.000000640 0.000000603 0.000000164 29 6 0.000000434 0.000000622 0.000000285 30 6 0.000000355 0.000000397 0.000000074 31 6 0.000000288 0.000000210 0.000000060 32 1 -0.000000452 0.000000329 0.000000869 33 1 -0.000000195 0.000000214 0.000000553 34 1 0.000000062 0.000000096 0.000000045 35 1 0.000000127 -0.000000138 -0.000000308 36 1 -0.000000286 -0.000000759 -0.000000574 37 1 -0.000000491 -0.000000710 -0.000000402 38 1 -0.000000564 -0.000000724 -0.000000282 39 1 -0.000000044 -0.000000068 -0.000000023 40 1 0.000000046 -0.000000049 -0.000000158 41 1 0.000000398 0.000000539 0.000000242 42 1 0.000000603 0.000000735 0.000000266 43 1 0.000000351 0.000000347 0.000000067 44 1 -0.000000172 -0.000000066 0.000000101 45 1 -0.000000266 -0.000000118 0.000000108 46 1 0.000000427 0.000000131 -0.000000347 47 1 0.000000438 -0.000000072 -0.000000567 48 1 0.000000528 0.000000181 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000888 RMS 0.000000364 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 0.000000054 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= -2.27D-11 DEPred=-9.56D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.01466402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -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 0.000282 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.750088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973639 7.928285 6.666315 2 9 0 -2.012124 10.806865 2.820633 3 9 0 2.347924 9.408353 -0.072981 4 8 0 1.087460 8.426225 4.446920 5 7 0 1.127607 11.186079 5.097252 6 7 0 2.117638 10.906761 5.974740 7 7 0 2.737431 12.579380 4.591097 8 7 0 -0.487011 7.382615 6.488844 9 7 0 3.761064 4.252772 12.000357 10 6 0 3.055609 11.765445 5.631109 11 6 0 1.519806 12.182368 4.282823 12 6 0 -0.105034 10.428599 5.106128 13 6 0 -0.056470 9.192655 4.168624 14 6 0 -1.346576 8.331813 4.367058 15 6 0 -1.353527 7.107228 3.441433 16 6 0 -1.470720 7.876731 5.798017 17 6 0 -2.190355 7.236010 8.031303 18 6 0 -0.870744 7.018997 7.765151 19 6 0 2.981801 4.724002 11.286732 20 6 0 0.123780 6.437849 8.684454 21 6 0 -0.112244 6.381144 10.061848 22 6 0 0.818509 5.818576 10.917109 23 6 0 2.013407 5.306765 10.403153 24 6 0 2.264219 5.366806 9.030209 25 6 0 1.324725 5.928553 8.182371 26 6 0 0.058019 9.654069 2.719147 27 6 0 1.168251 9.311373 1.951941 28 6 0 1.265856 9.754701 0.644581 29 6 0 0.293959 10.539145 0.050134 30 6 0 -0.818776 10.888936 0.804416 31 6 0 -0.913280 10.444061 2.109439 32 1 0 4.001390 11.812080 6.152071 33 1 0 0.892599 12.581568 3.498826 34 1 0 0.947413 8.008160 5.317034 35 1 0 -2.208151 8.960407 4.132006 36 1 0 -2.740278 7.011975 8.932402 37 1 0 -1.024495 6.795797 10.475521 38 1 0 0.629853 5.780441 11.983608 39 1 0 3.192038 4.971316 8.633548 40 1 0 1.514428 5.970872 7.117124 41 1 0 1.950692 8.702583 2.383673 42 1 0 0.410660 10.865266 -0.976104 43 1 0 -1.614034 11.500576 0.395479 44 1 0 -0.926984 11.085916 4.822154 45 1 0 -0.255366 10.104998 6.135539 46 1 0 -0.463337 6.500795 3.615257 47 1 0 -2.237213 6.493053 3.627212 48 1 0 -1.365139 7.414045 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898980 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233165 4.794043 0.000000 5 N 5.467669 3.896756 5.601857 2.835726 0.000000 6 N 5.938914 5.197433 6.234836 3.090075 1.352096 7 N 7.652160 5.369789 5.653385 4.471230 2.188382 8 N 2.551974 5.244734 7.429537 2.781643 4.360030 9 N 9.344390 12.670958 13.203881 9.034394 10.132063 10 C 7.221307 5.873634 6.212354 4.052938 2.082753 11 C 6.630936 4.062578 5.230102 3.784503 1.345254 12 C 4.112743 3.000594 5.820745 2.422003 1.446810 13 C 4.043139 2.871818 4.880455 1.404792 2.497625 14 C 2.845480 2.993371 5.875561 2.437175 3.847285 15 C 3.701184 3.808734 5.598841 2.951131 5.053196 16 C 1.736481 4.212318 7.169137 2.944774 4.265462 17 C 1.719293 6.319323 9.539102 5.000849 5.934692 18 C 2.540948 6.332374 8.803702 4.101891 5.336260 19 C 8.190418 11.559211 12.303984 8.004874 9.138169 20 C 3.986012 7.618057 9.511224 4.779018 6.035013 21 C 4.702219 8.696651 10.859612 6.095003 7.019390 22 C 6.074579 9.922119 11.662234 6.981083 7.923154 23 C 6.760691 10.195617 11.255412 6.787129 7.968912 24 C 6.291608 9.297322 9.960381 5.634833 7.115053 25 C 4.977277 7.980020 9.017027 4.499806 6.099049 26 C 5.267772 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648572 3.661852 28 C 7.587516 4.072764 1.343772 4.031681 4.679128 29 C 7.827365 3.614604 2.347897 4.942247 5.156249 30 C 6.911639 2.344343 3.604156 4.792340 4.722832 31 C 5.598154 1.358265 4.058460 3.679462 3.693621 32 H 7.999959 6.947754 6.874818 4.781479 3.124603 33 H 6.828897 3.470869 4.994504 4.266583 2.134850 34 H 4.147480 4.777408 5.742319 0.975443 3.190602 35 H 2.841473 2.273221 6.216140 3.353442 4.124633 36 H 2.455449 7.230845 10.617407 6.063928 6.862364 37 H 4.426256 8.698355 11.378469 6.592623 7.268555 38 H 6.772887 10.779847 12.707276 8.000703 8.768727 39 H 7.115423 9.743045 9.808337 5.821812 7.442482 40 H 4.917056 7.367715 8.013027 3.652540 5.606059 41 H 6.571879 4.508087 2.586707 2.253560 3.769448 42 H 8.859227 4.504276 2.586739 5.984661 6.123936 43 H 7.343921 2.553641 4.504882 5.758809 5.451805 44 H 4.190508 2.293793 6.123854 3.357491 2.075345 45 H 3.522614 3.816729 6.768172 2.733660 2.039459 46 H 4.200989 4.644611 5.473589 2.608432 5.165201 47 H 3.440692 4.394338 6.573727 3.932242 5.958819 48 H 4.593713 3.480175 4.883786 3.354576 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412268 6.403502 0.000000 9 N 9.126033 11.192737 7.630127 0.000000 10 C 1.317273 1.358438 5.700444 9.874474 0.000000 11 C 2.201627 1.317294 5.650794 11.289910 2.085760 12 C 2.433803 3.601490 3.366872 10.030850 3.471661 13 C 3.305596 4.410700 2.974060 10.015591 4.294548 14 C 4.606059 5.896706 2.478266 10.049568 5.724237 15 C 5.736121 6.928356 3.180157 10.371217 6.777473 16 C 4.699855 6.424960 1.299645 8.886713 5.969725 17 C 6.021850 8.041747 2.302619 7.750645 7.334633 18 C 5.220222 7.349246 1.381459 6.858761 6.519137 19 C 8.196984 10.324641 6.490040 1.156965 9.031801 20 C 5.593675 7.829761 2.467054 5.385128 6.804543 21 C 6.492922 8.744592 3.729578 4.826003 7.658814 22 C 7.211406 9.455642 4.874437 3.504825 8.265087 23 C 7.140145 9.337833 5.087539 2.591576 8.097724 24 C 6.328387 8.482386 4.253386 3.507619 7.288536 25 C 5.503172 7.689375 2.874842 4.829183 6.601076 26 C 4.050945 4.386445 4.434769 11.359024 4.682198 27 C 4.430520 4.484122 5.200335 11.544816 4.808416 28 C 5.519363 5.071424 6.546353 12.862773 5.666725 29 C 6.209823 5.545581 7.213223 13.940844 6.346480 30 C 5.946015 5.462890 6.687083 13.797199 6.251087 31 C 4.933671 4.903663 5.360350 12.570275 5.468116 32 H 2.097515 2.150112 6.315007 9.560509 1.080776 33 H 3.230456 2.143937 6.154076 12.242261 3.145044 34 H 3.194353 4.962580 1.954998 8.166173 4.319759 35 H 5.088852 6.145447 3.317595 10.940946 6.150018 36 H 6.893219 8.935783 3.344482 7.700195 8.190623 37 H 6.857847 9.067986 4.065322 5.629714 8.050650 38 H 8.037361 10.262392 5.831534 3.484040 9.058631 39 H 6.591897 8.627324 4.893825 3.489341 7.429228 40 H 5.102147 7.179758 2.528539 5.643156 6.177422 41 H 4.216875 4.530037 4.953498 10.749832 4.598674 42 H 7.157494 6.272621 8.286140 14.944524 7.173656 43 H 6.738408 6.140219 7.440220 14.700188 7.020509 44 H 3.260410 3.963807 4.084834 10.963405 4.120342 45 H 2.509947 4.179080 2.754969 9.207407 3.738194 46 H 5.625045 6.938759 3.005939 9.654485 6.645538 47 H 6.629965 7.919567 3.470369 10.540765 7.734835 48 H 6.094970 6.952545 4.187808 11.337934 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552041 0.000000 14 C 4.801043 2.546402 1.563586 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975876 2.527189 1.506703 2.481805 17 C 7.230688 4.806021 4.827237 3.916559 4.667309 18 C 6.670963 4.391139 4.280519 3.673818 4.351483 19 C 10.335347 8.959400 8.936857 8.923735 9.274889 20 C 7.370397 5.364966 5.292842 4.938518 5.488149 21 C 8.349546 6.398523 6.529762 6.144861 6.774797 22 C 9.219730 7.474808 7.595529 7.342147 7.890760 23 C 9.218243 7.666776 7.632423 7.541541 7.939991 24 C 8.339288 6.828874 6.607400 6.601067 6.881248 25 C 7.372567 5.635414 5.354645 5.241003 5.571248 26 C 3.312733 2.514788 1.525449 2.537097 3.000093 27 C 3.714729 3.580271 2.535294 3.621696 3.665543 28 C 4.381194 4.715811 3.805695 4.765107 4.657538 29 C 4.703035 5.072917 4.347159 5.118545 5.098350 30 C 4.386484 4.384753 3.844005 4.416998 4.641242 31 C 3.696649 3.103811 2.557417 3.121888 3.619735 32 H 3.128811 4.457660 5.221271 6.625652 7.626160 33 H 1.080463 2.866002 3.582470 4.881409 5.917498 34 H 4.338345 2.647763 1.931231 2.503915 3.102238 35 H 4.929649 2.743647 2.164489 1.092104 2.154425 36 H 8.154745 5.766992 5.886576 4.952448 5.664176 37 H 8.592911 6.547751 6.816081 6.306853 7.048663 38 H 10.053795 8.333377 8.555012 8.272098 8.869212 39 H 8.586294 7.286653 6.950400 7.077774 7.223734 40 H 6.827589 5.151513 4.641256 4.617602 4.798664 41 H 3.987648 3.823205 2.730369 3.865651 3.818622 42 H 5.533649 6.119653 5.429922 6.168925 6.062164 43 H 5.039567 5.061267 4.689256 5.087832 5.352308 44 H 2.734935 1.090096 2.183881 2.822810 4.233000 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054649 4.216482 2.778105 2.167474 1.091061 47 H 6.849330 4.714011 3.512352 2.172934 1.092074 48 H 5.884428 4.246133 2.832745 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718315 3.028606 2.501398 3.717469 1.398620 22 C 5.973414 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793557 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158732 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767874 10.308132 6.777410 27 C 4.880027 7.248862 6.573119 10.557995 7.394240 28 C 6.129724 8.535388 7.921594 11.895704 8.771853 29 C 6.575766 8.987857 8.559759 12.934509 9.560391 30 C 5.868088 8.212977 7.964356 12.740869 9.099208 31 C 4.528524 6.854997 6.612107 11.494061 7.768916 32 H 6.749542 7.925253 7.022347 8.811649 7.094447 33 H 5.745176 7.656562 7.228631 11.258667 8.076330 34 H 2.469005 4.220078 3.205841 7.110677 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821471 2.743578 2.723887 4.582664 2.157448 38 H 6.860640 5.068824 4.645556 2.670835 3.401869 39 H 6.182474 5.870408 4.631771 2.672967 3.401105 40 H 3.779345 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155056 6.305178 9.805956 6.940207 42 H 7.639348 10.053365 9.635628 13.953603 10.630649 43 H 6.506935 8.764957 8.657315 13.625823 9.867032 44 H 3.398062 5.168802 5.020381 9.876402 6.134003 45 H 2.560504 3.945781 3.543688 8.122140 4.482042 46 H 2.769921 4.798395 4.201921 8.595202 5.103473 47 H 2.685976 4.466564 4.389350 9.435883 5.581490 48 H 3.436686 5.699909 5.408049 10.257112 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040913 9.082728 9.042486 7.942132 6.732818 27 C 8.717597 9.627886 9.390109 8.176958 7.091277 28 C 10.097770 11.009906 10.750474 9.516781 8.453470 29 C 10.848428 11.859599 11.726863 10.548781 9.404963 30 C 10.320824 11.430477 11.459391 10.376052 9.145174 31 C 8.966034 10.097983 10.185431 9.152709 7.891703 32 H 7.855151 8.292069 8.021402 7.269319 6.775142 33 H 9.084504 10.038649 10.092012 9.194038 8.147695 34 H 5.126726 6.014295 5.856832 4.743248 3.560518 35 H 6.797679 8.066560 8.396305 7.543769 6.170803 36 H 2.929190 4.245966 5.260073 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141724 1.082834 41 H 8.282461 9.078484 8.709051 7.443263 6.458481 42 H 11.925483 12.926095 12.765313 11.566981 10.444343 43 H 11.040953 12.202749 12.315647 11.279297 10.015959 44 H 7.088940 8.242578 8.555234 7.784582 6.554360 45 H 5.413268 6.510763 6.810499 6.097367 4.912118 46 H 6.457253 7.444837 7.323626 6.168242 4.937930 47 H 6.777356 7.933155 8.086310 7.122057 5.809951 48 H 7.837639 8.941636 8.944139 7.835770 6.553191 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656161 5.649894 6.484474 7.252520 7.258347 33 H 3.142400 3.628087 4.034503 4.052572 3.612984 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759142 4.034346 4.986157 5.041294 4.089308 36 H 7.308602 8.324101 9.605187 10.027074 9.207993 37 H 8.336840 9.153560 10.518945 11.155253 10.503636 38 H 10.057944 10.648554 12.032156 12.851689 12.376170 39 H 8.168867 8.220442 9.508656 10.633653 10.601894 40 H 5.918553 6.160998 7.501530 8.503000 8.335555 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728196 3.972044 4.902326 4.955990 4.024019 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319332 3.650759 4.733173 5.439841 5.223308 47 H 4.010573 4.727223 5.639674 5.964326 5.413310 48 H 2.673694 3.195866 3.932196 4.244263 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949128 4.921884 0.000000 35 H 2.822889 7.125384 4.809197 3.502663 0.000000 36 H 7.853022 8.730482 8.587310 5.259499 5.208008 37 H 9.127624 8.313533 9.264160 5.654046 6.806376 38 H 11.028592 9.041833 10.877311 7.036106 8.933874 39 H 9.453495 7.321805 9.464075 5.025936 8.083240 40 H 7.140035 6.421527 7.561749 2.777116 5.630794 41 H 3.363076 5.298600 4.172488 3.177011 4.518751 42 H 3.383904 8.037454 4.816945 6.932152 6.048094 43 H 2.131886 8.047880 4.133101 6.555889 4.557090 44 H 2.787649 5.156051 2.701676 3.637424 2.575943 45 H 4.093568 4.586325 3.795192 2.552128 3.022846 46 H 4.244913 7.387757 6.231206 2.675521 3.059591 47 H 4.434738 8.578293 6.847059 3.910612 2.518630 48 H 3.076735 7.890723 5.746369 3.774056 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317727 0.000000 38 H 4.710023 2.458077 0.000000 39 H 6.280603 4.949823 4.294459 0.000000 40 H 4.741482 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829812 10.121378 7.384053 5.482529 42 H 11.088496 12.237645 13.923276 11.611206 9.522275 43 H 9.710562 11.139558 13.116391 11.558345 9.249076 44 H 6.064582 7.097548 9.047554 8.299482 6.114822 45 H 4.854278 5.511607 7.327026 6.669283 4.602898 46 H 5.806703 6.889496 8.470141 6.394084 4.056531 47 H 5.354194 6.961442 8.863252 7.540281 5.150433 48 H 6.693281 8.112034 9.929971 8.103304 5.716653 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572741 7.183109 6.061510 1.771511 0.000000 46 H 3.491733 6.394769 6.057135 4.763917 4.402880 47 H 4.895606 6.878808 5.992306 4.923309 4.823439 48 H 3.557411 5.140401 4.555963 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985361948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000017 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 3.33D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 567. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000000597 -0.000000522 2 9 0.000000096 0.000000087 -0.000000138 3 9 0.000000756 0.000000813 0.000000287 4 8 0.000000301 0.000000162 0.000000076 5 7 -0.000000424 0.000000280 0.000000460 6 7 -0.000000215 0.000000147 0.000000648 7 7 -0.000000139 0.000000327 0.000000910 8 7 -0.000000187 -0.000000148 -0.000000463 9 7 -0.000000412 -0.000000293 -0.000000092 10 6 -0.000000374 0.000000352 0.000000562 11 6 -0.000000430 -0.000000003 0.000000583 12 6 0.000000002 -0.000000081 0.000000019 13 6 -0.000000295 0.000000136 0.000000059 14 6 0.000000295 0.000000195 -0.000000202 15 6 0.000000229 0.000000044 -0.000000309 16 6 0.000000285 -0.000000389 -0.000000241 17 6 -0.000000223 -0.000000454 -0.000000563 18 6 -0.000000092 -0.000000488 -0.000000196 19 6 -0.000000373 -0.000000496 0.000000007 20 6 -0.000000222 -0.000000362 -0.000000308 21 6 -0.000000392 -0.000000671 -0.000000283 22 6 -0.000000479 -0.000000527 -0.000000286 23 6 -0.000000220 -0.000000379 -0.000000131 24 6 -0.000000198 -0.000000186 -0.000000105 25 6 0.000000017 -0.000000150 -0.000000198 26 6 0.000000325 0.000000230 0.000000063 27 6 0.000000442 0.000000423 0.000000216 28 6 0.000000307 0.000000723 0.000000421 29 6 0.000000574 0.000000588 0.000000126 30 6 0.000000367 0.000000381 0.000000192 31 6 0.000000179 0.000000322 0.000000011 32 1 -0.000000463 0.000000313 0.000000848 33 1 -0.000000175 0.000000386 0.000000503 34 1 0.000000104 0.000000076 -0.000000024 35 1 0.000000134 -0.000000111 -0.000000259 36 1 -0.000000298 -0.000000667 -0.000000591 37 1 -0.000000448 -0.000000745 -0.000000343 38 1 -0.000000578 -0.000000714 -0.000000243 39 1 0.000000008 -0.000000028 -0.000000035 40 1 0.000000087 -0.000000057 -0.000000106 41 1 0.000000387 0.000000530 0.000000247 42 1 0.000000593 0.000000742 0.000000297 43 1 0.000000328 0.000000374 0.000000101 44 1 -0.000000231 -0.000000068 0.000000146 45 1 -0.000000276 -0.000000167 0.000000135 46 1 0.000000546 0.000000105 -0.000000317 47 1 0.000000523 -0.000000073 -0.000000586 48 1 0.000000536 0.000000121 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000371 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 0.000000059 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= 5.00D-11 DEPred=-2.75D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.39217223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Quartic linear search produced a step of -0.85430. Iteration 1 RMS(Cart)= 0.00004723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 -0.00000 0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 0.00000 -0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 -0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 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0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A62 2.09998 -0.00000 -0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 -0.00000 -0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 -0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 -0.00000 -0.00000 -0.00000 -0.00000 2.06270 A76 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0.00000 0.00000 -3.12037 D28 0.01212 0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14010 D30 0.90093 -0.00000 -0.00001 -0.00000 -0.00001 0.90092 D31 3.01875 -0.00000 -0.00001 0.00000 -0.00000 3.01874 D32 -1.14635 0.00000 -0.00000 -0.00000 -0.00000 -1.14635 D33 3.03098 -0.00000 -0.00000 -0.00000 -0.00000 3.03098 D34 -1.13438 -0.00000 -0.00000 -0.00000 -0.00000 -1.13439 D35 0.98371 0.00000 -0.00000 -0.00000 -0.00000 0.98371 D36 -1.16157 -0.00000 -0.00000 -0.00000 -0.00001 -1.16158 D37 0.95625 -0.00000 -0.00000 -0.00000 -0.00001 0.95624 D38 3.07434 0.00000 -0.00000 -0.00000 -0.00000 3.07433 D39 -1.04379 0.00000 -0.00000 -0.00000 -0.00001 -1.04380 D40 1.08601 -0.00000 -0.00000 -0.00000 -0.00001 1.08601 D41 -3.13219 0.00000 -0.00000 -0.00000 -0.00001 -3.13220 D42 3.12548 0.00000 -0.00000 -0.00000 -0.00001 3.12547 D43 -1.02791 -0.00000 -0.00000 -0.00000 -0.00001 -1.02791 D44 1.03707 0.00000 -0.00000 -0.00000 -0.00001 1.03707 D45 1.01613 -0.00000 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0.00000 3.13855 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 -0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 -0.00000 0.00000 -0.00000 -3.13799 D108 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14061 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.888524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928258 6.666308 2 9 0 -2.012119 10.806883 2.820637 3 9 0 2.347911 9.408333 -0.072986 4 8 0 1.087449 8.426211 4.446914 5 7 0 1.127623 11.186061 5.097258 6 7 0 2.117651 10.906730 5.974745 7 7 0 2.737472 12.579330 4.591093 8 7 0 -0.487019 7.382625 6.488846 9 7 0 3.761088 4.252827 12.000361 10 6 0 3.055637 11.765395 5.631109 11 6 0 1.519840 12.182338 4.282821 12 6 0 -0.105026 10.428595 5.106130 13 6 0 -0.056476 9.192652 4.168623 14 6 0 -1.346589 8.331823 4.367061 15 6 0 -1.353561 7.107243 3.441429 16 6 0 -1.470731 7.876731 5.798017 17 6 0 -2.190368 7.235987 8.031295 18 6 0 -0.870752 7.018992 7.765150 19 6 0 2.981819 4.724046 11.286736 20 6 0 0.123778 6.437855 8.684454 21 6 0 -0.112279 6.381081 10.061839 22 6 0 0.818480 5.818525 10.917102 23 6 0 2.013418 5.306796 10.403156 24 6 0 2.264262 5.366906 9.030221 25 6 0 1.324761 5.928640 8.182381 26 6 0 0.058013 9.654068 2.719147 27 6 0 1.168241 9.311361 1.951939 28 6 0 1.265847 9.754690 0.644579 29 6 0 0.293957 10.539145 0.050134 30 6 0 -0.818773 10.888946 0.804419 31 6 0 -0.913279 10.444070 2.109441 32 1 0 4.001419 11.812016 6.152069 33 1 0 0.892639 12.581547 3.498824 34 1 0 0.947404 8.008155 5.317031 35 1 0 -2.208159 8.960429 4.132020 36 1 0 -2.740292 7.011944 8.932391 37 1 0 -1.024562 6.795667 10.475508 38 1 0 0.629798 5.780337 11.983594 39 1 0 3.192111 4.971480 8.633567 40 1 0 1.514491 5.971011 7.117141 41 1 0 1.950677 8.702565 2.383668 42 1 0 0.410660 10.865266 -0.976103 43 1 0 -1.614026 11.500594 0.395485 44 1 0 -0.926969 11.085922 4.822157 45 1 0 -0.255364 10.104993 6.135540 46 1 0 -0.463371 6.500805 3.615236 47 1 0 -2.237247 6.493071 3.627218 48 1 0 -1.365187 7.414064 2.394254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899002 0.000000 3 F 8.713655 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467695 3.896762 5.601860 2.835724 0.000000 6 N 5.938936 5.197439 6.234842 3.090074 1.352097 7 N 7.652188 5.369795 5.653371 4.471215 2.188382 8 N 2.551974 5.244733 7.429533 2.781638 4.360013 9 N 9.344393 12.670947 13.203864 9.034382 10.132015 10 C 7.221331 5.873640 6.212351 4.052928 2.082753 11 C 6.630966 4.062584 5.230091 3.784491 1.345253 12 C 4.112770 3.000597 5.820745 2.422004 1.446810 13 C 4.043150 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875561 2.437176 3.847284 15 C 3.701165 3.808729 5.598841 2.951137 5.053197 16 C 1.736481 4.212325 7.169136 2.944774 4.265463 17 C 1.719293 6.319337 9.539100 5.000851 5.934705 18 C 2.540949 6.332380 8.803698 4.101891 5.336255 19 C 8.190422 11.559202 12.303970 8.004864 9.138125 20 C 3.986014 7.618058 9.511217 4.779013 6.034993 21 C 4.702219 8.696673 10.859626 6.095023 7.019421 22 C 6.074579 9.922134 11.662242 6.981096 7.923169 23 C 6.760695 10.195611 11.255400 6.787120 7.968874 24 C 6.291612 9.297296 9.960347 5.634798 7.114965 25 C 4.977282 7.979995 9.016994 4.499766 6.098961 26 C 5.267781 2.371652 3.619395 2.356384 3.024315 27 C 6.426007 3.620209 2.345494 2.648569 3.661855 28 C 7.587521 4.072764 1.343772 4.031678 4.679132 29 C 7.827374 3.614604 2.347897 4.942245 5.156254 30 C 6.911652 2.344343 3.604156 4.792338 4.722838 31 C 5.598169 1.358265 4.058460 3.679462 3.693627 32 H 7.999980 6.947760 6.874816 4.781469 3.124604 33 H 6.828931 3.470878 4.994490 4.266572 2.134850 34 H 4.147486 4.777410 5.742317 0.975443 3.190591 35 H 2.841475 2.273224 6.216146 3.353443 4.124629 36 H 2.455447 7.230860 10.617406 6.063931 6.862381 37 H 4.426254 8.698400 11.378502 6.592664 7.268634 38 H 6.772885 10.779874 12.707297 8.000728 8.768770 39 H 7.115429 9.743002 9.808282 5.821756 7.442353 40 H 4.917065 7.367671 8.012970 3.652463 5.605921 41 H 6.571880 4.508087 2.586707 2.253556 3.769448 42 H 8.859236 4.504276 2.586739 5.984659 6.123941 43 H 7.343937 2.553640 4.504883 5.758808 5.451811 44 H 4.190544 2.293795 6.123852 3.357491 2.075345 45 H 3.522641 3.816729 6.768173 2.733663 2.039459 46 H 4.200975 4.644600 5.473573 2.608432 5.165198 47 H 3.440658 4.394340 6.573731 3.932243 5.958819 48 H 4.593693 3.480164 4.883798 3.354591 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412247 6.403480 0.000000 9 N 9.125972 11.192663 7.630128 0.000000 10 C 1.317273 1.358438 5.700421 9.874397 0.000000 11 C 2.201627 1.317294 5.650776 11.289852 2.085760 12 C 2.433804 3.601489 3.366862 10.030821 3.471661 13 C 3.305596 4.410693 2.974055 10.015578 4.294545 14 C 4.606056 5.896700 2.478267 10.049570 5.724232 15 C 5.736123 6.928349 3.180170 10.371242 6.777470 16 C 4.699852 6.424957 1.299644 8.886714 5.969721 17 C 6.021858 8.041761 2.302618 7.750649 7.334643 18 C 5.220211 7.349236 1.381460 6.858763 6.519125 19 C 8.196927 10.324574 6.490041 1.156965 9.031731 20 C 5.593647 7.829733 2.467054 5.385129 6.804512 21 C 6.492952 8.744624 3.729585 4.826003 7.658845 22 C 7.211419 9.455655 4.874442 3.504826 8.265098 23 C 7.140094 9.337777 5.087541 2.591576 8.097663 24 C 6.328276 8.482267 4.253382 3.507619 7.288408 25 C 5.503063 7.689264 2.874836 4.829183 6.600956 26 C 4.050950 4.386439 4.434766 11.359010 4.682198 27 C 4.430525 4.484110 5.200331 11.544801 4.808413 28 C 5.519369 5.071414 6.546350 12.862757 5.666724 29 C 6.209830 5.545577 7.213221 13.940829 6.346483 30 C 5.946021 5.462891 6.687081 13.797185 6.251092 31 C 4.933676 4.903663 5.360348 12.570262 5.468120 32 H 2.097515 2.150112 6.314982 9.560419 1.080776 33 H 3.230457 2.143937 6.154062 12.242210 3.145044 34 H 3.194339 4.962557 1.954995 8.166162 4.319739 35 H 5.088846 6.145443 3.317592 10.940943 6.150012 36 H 6.893232 8.935802 3.344482 7.700202 8.190638 37 H 6.857930 9.068076 4.065335 5.629712 8.050740 38 H 8.037405 10.262440 5.831541 3.484041 9.058680 39 H 6.591737 8.627148 4.893817 3.489341 7.429042 40 H 5.101979 7.179588 2.528527 5.643155 6.177241 41 H 4.216877 4.530020 4.953492 10.749816 4.598667 42 H 7.157501 6.272618 8.286138 14.944509 7.173659 43 H 6.738415 6.140223 7.440219 14.700175 7.020515 44 H 3.260411 3.963810 4.084827 10.963379 4.120344 45 H 2.509948 4.179083 2.754955 9.207381 3.738196 46 H 5.625044 6.938743 3.005960 9.654521 6.645529 47 H 6.629962 7.919560 3.470377 10.540789 7.734830 48 H 6.094981 6.952546 4.187822 11.337964 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381720 1.552040 0.000000 14 C 4.801039 2.546400 1.563585 0.000000 15 C 5.892449 3.919368 2.561284 1.535069 0.000000 16 C 5.456883 2.975880 2.527190 1.506704 2.481804 17 C 7.230704 4.806037 4.827242 3.916559 4.667301 18 C 6.670957 4.391140 4.280519 3.673820 4.351489 19 C 10.335295 8.959374 8.936846 8.923737 9.274913 20 C 7.370376 5.364956 5.292837 4.938519 5.488162 21 C 8.349578 6.398553 6.529782 6.144869 6.774801 22 C 9.219745 7.474825 7.595541 7.342154 7.890770 23 C 9.218199 7.666754 7.632414 7.541543 7.940013 24 C 8.339189 6.828815 6.607367 6.601064 6.881281 25 C 7.372473 5.635353 5.354610 5.240999 5.571279 26 C 3.312728 2.514789 1.525449 2.537097 3.000091 27 C 3.714719 3.580271 2.535294 3.621696 3.665543 28 C 4.381186 4.715811 3.805695 4.765107 4.657536 29 C 4.703032 5.072918 4.347160 5.118547 5.098347 30 C 4.386485 4.384754 3.844005 4.416999 4.641238 31 C 3.696650 3.103813 2.557418 3.121889 3.619731 32 H 3.128812 4.457660 5.221268 6.625647 7.626157 33 H 1.080463 2.866002 3.582465 4.881407 5.917492 34 H 4.338326 2.647758 1.931231 2.503919 3.102253 35 H 4.929646 2.743642 2.164488 1.092105 2.154426 36 H 8.154765 5.767010 5.886582 4.952447 5.664166 37 H 8.592995 6.547819 6.816122 6.306869 7.048659 38 H 10.053840 8.333414 8.555036 8.272108 8.869216 39 H 8.586149 7.286565 6.950348 7.077767 7.223775 40 H 6.827443 5.151413 4.641193 4.617592 4.798709 41 H 3.987634 3.823204 2.730368 3.865651 3.818625 42 H 5.533646 6.119654 5.429922 6.168927 6.062161 43 H 5.039571 5.061268 4.689257 5.087833 5.352303 44 H 2.734937 1.090096 2.183880 2.822810 4.232998 45 H 3.301405 1.089498 2.177311 2.731744 4.177413 46 H 6.054635 4.216480 2.778100 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884428 4.246136 2.832753 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717469 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540445 4.933056 3.762726 2.453572 2.418297 25 C 4.158729 3.753414 2.486609 3.719396 1.397762 26 C 3.869810 6.254698 5.767874 10.308120 6.777406 27 C 4.880026 7.248863 6.573117 10.557982 7.394234 28 C 6.129724 8.535389 7.921593 11.895691 8.771847 29 C 6.575768 8.987862 8.559760 12.934497 9.560388 30 C 5.868092 8.212985 7.964359 12.740858 9.099206 31 C 4.528529 6.855006 6.612110 11.494051 7.768914 32 H 6.749536 7.925260 7.022332 8.811567 7.094412 33 H 5.745180 7.656581 7.228630 11.258622 8.076314 34 H 2.469007 4.220081 3.205841 7.110667 3.805750 35 H 2.119846 4.263609 4.330989 9.801672 5.703154 36 H 3.490550 1.079160 2.204015 6.596967 2.931544 37 H 4.821482 2.743567 2.723889 4.582662 2.157449 38 H 6.860646 5.068819 4.645556 2.670836 3.401870 39 H 6.182469 5.870418 4.631772 2.672967 3.401105 40 H 3.779339 4.020177 2.684690 4.592766 2.146741 41 H 4.903653 7.155053 6.305174 9.805941 6.940199 42 H 7.639350 10.053369 9.635628 13.953590 10.630645 43 H 6.506940 8.764967 8.657319 13.625812 9.867030 44 H 3.398070 5.168824 5.020386 9.876379 6.133997 45 H 2.560505 3.945798 3.543689 8.122116 4.482032 46 H 2.769924 4.798395 4.201935 8.595238 5.103496 47 H 2.685969 4.466544 4.389348 9.435906 5.581498 48 H 3.436685 5.699901 5.408056 10.257139 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040932 9.082740 9.042476 7.942100 6.732785 27 C 8.717613 9.627896 9.390098 8.176923 7.091242 28 C 10.097785 11.009916 10.750463 9.516747 8.453437 29 C 10.848446 11.859610 11.726853 10.548750 9.404933 30 C 10.320843 11.430490 11.459382 10.376023 9.145146 31 C 8.966054 10.097997 10.185423 9.152680 7.891675 32 H 7.855181 8.292078 8.021332 7.269176 6.775011 33 H 9.084537 10.038665 10.091974 9.193951 8.147613 34 H 5.126744 6.014307 5.856824 4.743215 3.560479 35 H 6.797684 8.066563 8.396302 7.543761 6.170794 36 H 2.929180 4.245961 5.260080 5.268898 4.273257 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141722 1.082834 41 H 8.282475 9.078493 8.709039 7.443226 6.458444 42 H 11.925500 12.926106 12.765303 11.566950 10.444314 43 H 11.040972 12.202762 12.315639 11.279269 10.015932 44 H 7.088971 8.242597 8.555215 7.784529 6.554307 45 H 5.413300 6.510781 6.810477 6.097307 4.912054 46 H 6.457267 7.444857 7.323660 6.168288 4.937976 47 H 6.777343 7.933151 8.086330 7.122097 5.809991 48 H 7.837646 8.941649 8.944164 7.835804 6.553223 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656160 5.649891 6.484473 7.252523 7.258352 33 H 3.142393 3.628075 4.034491 4.052566 3.612983 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759145 4.034351 4.986163 5.041302 4.089315 36 H 7.308607 8.324102 9.605188 10.027079 9.208002 37 H 8.336880 9.153597 10.518981 11.155292 10.503677 38 H 10.057968 10.648576 12.032178 12.851713 12.376195 39 H 8.168817 8.220388 9.508603 10.633603 10.601847 40 H 5.918495 6.160937 7.501474 8.502949 8.335506 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319319 3.650745 4.733156 5.439824 5.223292 47 H 4.010575 4.727226 5.639678 5.964331 5.413315 48 H 2.673700 3.195878 3.932205 4.244265 3.860174 31 32 33 34 35 31 C 0.000000 32 H 6.509099 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949106 4.921869 0.000000 35 H 2.822894 7.125378 4.809198 3.502665 0.000000 36 H 7.853032 8.730495 8.587335 5.259503 5.208005 37 H 9.127667 8.313625 9.264242 5.654083 6.806389 38 H 11.028617 9.041884 10.877356 7.036129 8.933880 39 H 9.453448 7.321595 9.463946 5.025884 8.083227 40 H 7.139985 6.421333 7.561620 2.777037 5.630780 41 H 3.363077 5.298592 4.172472 3.177008 4.518755 42 H 3.383904 8.037457 4.816938 6.932151 6.048102 43 H 2.131886 8.047886 4.133104 6.555889 4.557096 44 H 2.787649 5.156053 2.701681 3.637420 2.575938 45 H 4.093568 4.586327 3.795195 2.552124 3.022835 46 H 4.244899 7.387748 6.231190 2.675536 3.059591 47 H 4.434741 8.578286 6.847058 3.910620 2.518635 48 H 3.076731 7.890730 5.746367 3.774076 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317696 0.000000 38 H 4.710012 2.458074 0.000000 39 H 6.280621 4.949822 4.294459 0.000000 40 H 4.741503 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829845 10.121399 7.383995 5.482464 42 H 11.088500 12.237683 13.923300 11.611156 9.522225 43 H 9.710572 11.139599 13.116416 11.558299 9.249031 44 H 6.064607 7.097618 9.047593 8.299401 6.114735 45 H 4.854296 5.511681 7.327066 6.669196 4.602796 46 H 5.806701 6.889500 8.470154 6.394140 4.056594 47 H 5.354170 6.961410 8.863236 7.540338 5.150499 48 H 6.693269 8.112035 9.929979 8.103346 5.716696 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954642 4.498826 0.000000 45 H 4.572741 7.183110 6.061510 1.771510 0.000000 46 H 3.491723 6.394751 6.057119 4.763914 4.402882 47 H 4.895608 6.878813 5.992311 4.923310 4.823434 48 H 3.557429 5.140402 4.555954 4.423719 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724190 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4993466888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= 0.000002 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 -0.000017 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 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000000 -0.000000401 -0.000000508 2 9 0.000000137 0.000000053 -0.000000014 3 9 0.000000612 0.000000868 0.000000402 4 8 -0.000000005 0.000000271 0.000000095 5 7 0.000000057 -0.000000132 0.000000320 6 7 -0.000000518 0.000000165 0.000000511 7 7 -0.000000360 0.000000487 0.000000765 8 7 0.000000063 -0.000000345 -0.000000048 9 7 -0.000000380 -0.000000382 -0.000000005 10 6 -0.000000471 0.000000149 0.000000673 11 6 -0.000000176 0.000000479 0.000000657 12 6 -0.000000268 0.000000038 0.000000300 13 6 0.000000283 0.000000107 -0.000000093 14 6 0.000000048 -0.000000139 -0.000000257 15 6 0.000000636 0.000000102 -0.000000380 16 6 0.000000024 -0.000000140 -0.000000350 17 6 -0.000000182 -0.000000726 -0.000000470 18 6 -0.000000119 -0.000000269 -0.000000431 19 6 -0.000000292 -0.000000424 -0.000000031 20 6 -0.000000191 -0.000000438 -0.000000226 21 6 -0.000000349 -0.000000459 -0.000000387 22 6 -0.000000400 -0.000000613 -0.000000189 23 6 -0.000000413 -0.000000310 -0.000000216 24 6 -0.000000059 -0.000000214 -0.000000124 25 6 -0.000000263 -0.000000252 -0.000000138 26 6 0.000000181 0.000000312 0.000000107 27 6 0.000000328 0.000000558 0.000000206 28 6 0.000000582 0.000000605 0.000000200 29 6 0.000000487 0.000000632 0.000000289 30 6 0.000000334 0.000000412 0.000000086 31 6 0.000000249 0.000000163 0.000000103 32 1 -0.000000463 0.000000317 0.000000854 33 1 -0.000000208 0.000000225 0.000000510 34 1 0.000000014 0.000000015 0.000000050 35 1 0.000000110 -0.000000196 -0.000000360 36 1 -0.000000292 -0.000000756 -0.000000567 37 1 -0.000000479 -0.000000680 -0.000000408 38 1 -0.000000540 -0.000000708 -0.000000283 39 1 -0.000000063 -0.000000055 -0.000000001 40 1 0.000000036 -0.000000037 -0.000000146 41 1 0.000000388 0.000000509 0.000000203 42 1 0.000000598 0.000000741 0.000000251 43 1 0.000000366 0.000000356 0.000000059 44 1 -0.000000209 -0.000000049 0.000000100 45 1 -0.000000208 -0.000000101 0.000000103 46 1 0.000000427 0.000000112 -0.000000317 47 1 0.000000418 -0.000000066 -0.000000574 48 1 0.000000529 0.000000216 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000051 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= -1.32D-11 DEPred=-2.89D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.13802095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47212 0.52788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 -0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 0.00000 2.13796 A41 2.16192 0.00000 -0.00000 0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 0.00000 2.07799 A54 2.09054 -0.00000 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2.06994 A73 2.07428 0.00000 0.00000 -0.00000 0.00000 2.07428 A74 2.13897 -0.00000 -0.00000 0.00000 -0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 0.00000 2.06270 A76 2.09698 -0.00000 -0.00000 0.00000 -0.00000 2.09698 A77 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 -0.00000 0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 0.00000 0.00000 -0.00000 0.00000 2.08056 A81 2.07893 -0.00000 -0.00000 0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 -0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00000 0.00000 -3.11261 D5 1.22823 0.00000 0.00001 0.00000 0.00001 1.22823 D6 -0.88294 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 0.000025 0.000004 NO Predicted change in Energy=-2.692101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928274 6.666312 2 9 0 -2.012121 10.806876 2.820636 3 9 0 2.347918 9.408343 -0.072982 4 8 0 1.087455 8.426218 4.446917 5 7 0 1.127614 11.186071 5.097254 6 7 0 2.117647 10.906746 5.974738 7 7 0 2.737447 12.579360 4.591092 8 7 0 -0.487015 7.382618 6.488845 9 7 0 3.761075 4.252797 12.000359 10 6 0 3.055623 11.765422 5.631102 11 6 0 1.519817 12.182356 4.282822 12 6 0 -0.105030 10.428596 5.106130 13 6 0 -0.056473 9.192653 4.168624 14 6 0 -1.346582 8.331817 4.367059 15 6 0 -1.353541 7.107234 3.441432 16 6 0 -1.470725 7.876731 5.798017 17 6 0 -2.190361 7.236001 8.031300 18 6 0 -0.870748 7.018994 7.765151 19 6 0 2.981808 4.724021 11.286735 20 6 0 0.123779 6.437851 8.684454 21 6 0 -0.112262 6.381113 10.061844 22 6 0 0.818494 5.818551 10.917106 23 6 0 2.013411 5.306779 10.403155 24 6 0 2.264239 5.366853 9.030216 25 6 0 1.324741 5.928594 8.182376 26 6 0 0.058016 9.654069 2.719147 27 6 0 1.168246 9.311367 1.951940 28 6 0 1.265852 9.754696 0.644581 29 6 0 0.293959 10.539146 0.050135 30 6 0 -0.818773 10.888943 0.804419 31 6 0 -0.913279 10.444067 2.109441 32 1 0 4.001406 11.812050 6.152060 33 1 0 0.892610 12.581562 3.498828 34 1 0 0.947408 8.008155 5.317031 35 1 0 -2.208155 8.960416 4.132012 36 1 0 -2.740285 7.011964 8.932398 37 1 0 -1.024528 6.795735 10.475515 38 1 0 0.629826 5.780390 11.983602 39 1 0 3.192072 4.971393 8.633558 40 1 0 1.514458 5.970938 7.117133 41 1 0 1.950684 8.702573 2.383671 42 1 0 0.410662 10.865268 -0.976102 43 1 0 -1.614029 11.500587 0.395483 44 1 0 -0.926978 11.085917 4.822160 45 1 0 -0.255362 10.104993 6.135541 46 1 0 -0.463351 6.500799 3.615250 47 1 0 -2.237227 6.493061 3.627215 48 1 0 -1.365158 7.414052 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233166 4.794041 0.000000 5 N 5.467680 3.896757 5.601857 2.835726 0.000000 6 N 5.938926 5.197433 6.234834 3.090073 1.352097 7 N 7.652172 5.369786 5.653377 4.471225 2.188382 8 N 2.551974 5.244735 7.429534 2.781641 4.360024 9 N 9.344392 12.670954 13.203873 9.034389 10.132042 10 C 7.221320 5.873632 6.212347 4.052933 2.082753 11 C 6.630947 4.062576 5.230099 3.784500 1.345254 12 C 4.112754 3.000596 5.820745 2.422003 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847284 15 C 3.701176 3.808735 5.598840 2.951132 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265462 17 C 1.719293 6.319330 9.539100 5.000850 5.934698 18 C 2.540948 6.332378 8.803700 4.101891 5.336258 19 C 8.190420 11.559208 12.303978 8.004870 9.138151 20 C 3.986013 7.618058 9.511221 4.779017 6.035005 21 C 4.702219 8.696663 10.859619 6.095013 7.019407 22 C 6.074579 9.922127 11.662238 6.981090 7.923163 23 C 6.760693 10.195615 11.255407 6.787125 7.968896 24 C 6.291610 9.297311 9.960365 5.634817 7.115013 25 C 4.977279 7.980009 9.017011 4.499788 6.099009 26 C 5.267776 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679128 29 C 7.827369 3.614604 2.347897 4.942246 5.156249 30 C 6.911645 2.344343 3.604156 4.792339 4.722832 31 C 5.598161 1.358265 4.058460 3.679462 3.693621 32 H 7.999971 6.947753 6.874808 4.781474 3.124603 33 H 6.828908 3.470867 4.994504 4.266582 2.134850 34 H 4.147483 4.777409 5.742317 0.975443 3.190600 35 H 2.841474 2.273225 6.216142 3.353442 4.124632 36 H 2.455448 7.230851 10.617406 6.063930 6.862371 37 H 4.426255 8.698377 11.378485 6.592643 7.268594 38 H 6.772886 10.779861 12.707286 8.000716 8.768750 39 H 7.115426 9.743025 9.808311 5.821786 7.442423 40 H 4.917060 7.367695 8.013000 3.652504 5.605994 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859231 4.504276 2.586739 5.984659 6.123936 43 H 7.343929 2.553640 4.504882 5.758808 5.451805 44 H 4.190520 2.293795 6.123856 3.357491 2.075345 45 H 3.522627 3.816731 6.768172 2.733660 2.039459 46 H 4.200982 4.644610 5.473582 2.608430 5.165199 47 H 3.440678 4.394342 6.573727 3.932241 5.958819 48 H 4.593705 3.480174 4.883789 3.354579 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412261 6.403495 0.000000 9 N 9.126008 11.192708 7.630127 0.000000 10 C 1.317273 1.358438 5.700437 9.874444 0.000000 11 C 2.201627 1.317294 5.650788 11.289886 2.085760 12 C 2.433803 3.601489 3.366867 10.030835 3.471660 13 C 3.305595 4.410697 2.974058 10.015585 4.294546 14 C 4.606058 5.896703 2.478267 10.049569 5.724234 15 C 5.736120 6.928352 3.180162 10.371227 6.777470 16 C 4.699855 6.424959 1.299644 8.886714 5.969724 17 C 6.021856 8.041754 2.302618 7.750647 7.334641 18 C 5.220220 7.349244 1.381459 6.858762 6.519135 19 C 8.196961 10.324616 6.490040 1.156965 9.031775 20 C 5.593666 7.829752 2.467054 5.385129 6.804534 21 C 6.492941 8.744612 3.729581 4.826003 7.658835 22 C 7.211417 9.455653 4.874439 3.504826 8.265099 23 C 7.140125 9.337813 5.087540 2.591577 8.097701 24 C 6.328337 8.482335 4.253384 3.507619 7.288481 25 C 5.503124 7.689327 2.874839 4.829183 6.601024 26 C 4.050944 4.386440 4.434768 11.359018 4.682194 27 C 4.430518 4.484115 5.200333 11.544809 4.808410 28 C 5.519361 5.071417 6.546351 12.862766 5.666718 29 C 6.209822 5.545574 7.213222 13.940838 6.346474 30 C 5.946014 5.462884 6.687083 13.797193 6.251083 31 C 4.933670 4.903658 5.360350 12.570269 5.468113 32 H 2.097514 2.150111 6.315000 9.560475 1.080776 33 H 3.230456 2.143937 6.154071 12.242240 3.145044 34 H 3.194349 4.962574 1.954997 8.166169 4.319753 35 H 5.088851 6.145445 3.317594 10.940945 6.150015 36 H 6.893227 8.935792 3.344482 7.700199 8.190632 37 H 6.857891 9.068032 4.065328 5.629713 8.050699 38 H 8.037387 10.262420 5.831537 3.484041 9.058662 39 H 6.591823 8.627246 4.893821 3.489341 7.429144 40 H 5.102068 7.179681 2.528533 5.643155 6.177339 41 H 4.216873 4.530031 4.953495 10.749824 4.598668 42 H 7.157492 6.272614 8.286139 14.944517 7.173650 43 H 6.738407 6.140214 7.440221 14.700182 7.020505 44 H 3.260411 3.963808 4.084829 10.963390 4.120343 45 H 2.509947 4.179081 2.754962 9.207391 3.738195 46 H 5.625043 6.938752 3.005946 9.654499 6.645532 47 H 6.629963 7.919563 3.470372 10.540776 7.734832 48 H 6.094972 6.952543 4.187813 11.337946 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381724 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975878 2.527189 1.506703 2.481804 17 C 7.230695 4.806026 4.827239 3.916559 4.667305 18 C 6.670961 4.391139 4.280519 3.673819 4.351485 19 C 10.335327 8.959387 8.936853 8.923736 9.274899 20 C 7.370389 5.364960 5.292840 4.938519 5.488154 21 C 8.349563 6.398537 6.529772 6.144865 6.774798 22 C 9.219740 7.474815 7.595535 7.342150 7.890764 23 C 9.218225 7.666764 7.632419 7.541542 7.940000 24 C 8.339245 6.828845 6.607384 6.601065 6.881262 25 C 7.372525 5.635384 5.354629 5.241001 5.571261 26 C 3.312730 2.514789 1.525449 2.537097 3.000092 27 C 3.714726 3.580272 2.535294 3.621695 3.665542 28 C 4.381191 4.715812 3.805695 4.765107 4.657537 29 C 4.703032 5.072918 4.347160 5.118546 5.098350 30 C 4.386481 4.384754 3.844005 4.416999 4.641242 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221268 6.625649 7.626156 33 H 1.080463 2.866002 3.582469 4.881408 5.917496 34 H 4.338341 2.647761 1.931231 2.503916 3.102241 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154752 5.766998 5.886578 4.952447 5.664172 37 H 8.592953 6.547782 6.816101 6.306861 7.048660 38 H 10.053819 8.333394 8.555024 8.272103 8.869213 39 H 8.586229 7.286610 6.950375 7.077770 7.223752 40 H 6.827522 5.151464 4.641226 4.617597 4.798684 41 H 3.987645 3.823205 2.730369 3.865650 3.818621 42 H 5.533645 6.119654 5.429922 6.168926 6.062164 43 H 5.039564 5.061269 4.689257 5.087834 5.352308 44 H 2.734935 1.090096 2.183881 2.822809 4.232999 45 H 3.301404 1.089498 2.177311 2.731748 4.177413 46 H 6.054643 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158731 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254695 5.767874 10.308127 6.777409 27 C 4.880026 7.248862 6.573118 10.557989 7.394237 28 C 6.129724 8.535388 7.921593 11.895698 8.771850 29 C 6.575767 8.987859 8.559760 12.934504 9.560390 30 C 5.868090 8.212980 7.964358 12.740865 9.099208 31 C 4.528527 6.855001 6.612109 11.494057 7.768916 32 H 6.749541 7.925260 7.022345 8.811618 7.094437 33 H 5.745177 7.656568 7.228630 11.258649 8.076323 34 H 2.469006 4.220079 3.205841 7.110674 3.805753 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805949 6.940203 42 H 7.639349 10.053367 9.635628 13.953597 10.630648 43 H 6.506938 8.764962 8.657317 13.625818 9.867032 44 H 3.398063 5.168807 5.020380 9.876389 6.133997 45 H 2.560505 3.945788 3.543687 8.122126 4.482035 46 H 2.769921 4.798394 4.201925 8.595216 5.103481 47 H 2.685973 4.466556 4.389350 9.435893 5.581494 48 H 3.436685 5.699906 5.408052 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042482 7.942117 6.732802 27 C 8.717604 9.627891 9.390104 8.176941 7.091260 28 C 10.097777 11.009911 10.750469 9.516765 8.453454 29 C 10.848437 11.859605 11.726858 10.548767 9.404949 30 C 10.320834 11.430484 11.459387 10.376039 9.145161 31 C 8.966044 10.097990 10.185428 9.152696 7.891690 32 H 7.855173 8.292082 8.021377 7.269257 6.775085 33 H 9.084520 10.038658 10.091996 9.194000 8.147659 34 H 5.126735 6.014302 5.856829 4.743233 3.560499 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929185 4.245964 5.260076 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282467 9.078489 8.709046 7.443245 6.458463 42 H 11.925492 12.926101 12.765308 11.566966 10.444329 43 H 11.040963 12.202756 12.315644 11.279285 10.015947 44 H 7.088951 8.242584 8.555222 7.784555 6.554333 45 H 5.413281 6.510769 6.810486 6.097336 4.912084 46 H 6.457257 7.444843 7.323639 6.168260 4.937949 47 H 6.777350 7.933153 8.086319 7.122076 5.809969 48 H 7.837641 8.941640 8.944148 7.835784 6.553204 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484465 7.252513 7.258342 33 H 3.142398 3.628087 4.034503 4.052571 3.612982 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308603 8.324100 9.605187 10.027076 9.207997 37 H 8.336859 9.153578 10.518962 11.155272 10.503656 38 H 10.057956 10.648565 12.032167 12.851701 12.376182 39 H 8.168844 8.220417 9.508631 10.633630 10.601872 40 H 5.918526 6.160969 7.501503 8.502976 8.335532 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955993 4.024022 45 H 3.460244 4.489879 5.708542 6.125554 5.417830 46 H 3.319328 3.650753 4.733166 5.439836 5.223304 47 H 4.010573 4.727223 5.639675 5.964328 5.413314 48 H 2.673696 3.195869 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949121 4.921882 0.000000 35 H 2.822892 7.125381 4.809196 3.502663 0.000000 36 H 7.853026 8.730492 8.587318 5.259501 5.208007 37 H 9.127645 8.313585 9.264199 5.654065 6.806383 38 H 11.028604 9.041867 10.877333 7.036118 8.933878 39 H 9.453474 7.321710 9.464018 5.025911 8.083234 40 H 7.140011 6.421438 7.561691 2.777078 5.630787 41 H 3.363077 5.298591 4.172487 3.177008 4.518752 42 H 3.383904 8.037446 4.816944 6.932151 6.048098 43 H 2.131886 8.047875 4.133098 6.555889 4.557094 44 H 2.787652 5.156052 2.701678 3.637422 2.575941 45 H 4.093569 4.586326 3.795193 2.552126 3.022845 46 H 4.244910 7.387750 6.231201 2.675523 3.059591 47 H 4.434741 8.578289 6.847059 3.910613 2.518632 48 H 3.076736 7.890721 5.746369 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829828 10.121388 7.384025 5.482498 42 H 11.088498 12.237663 13.923288 11.611183 9.522252 43 H 9.710567 11.139578 13.116404 11.558324 9.249055 44 H 6.064588 7.097577 9.047569 8.299441 6.114778 45 H 4.854285 5.511641 7.327043 6.669238 4.602846 46 H 5.806701 6.889495 8.470144 6.394108 4.056558 47 H 5.354185 6.961427 8.863245 7.540307 5.150464 48 H 6.693276 8.112034 9.929973 8.103321 5.716671 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498829 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491727 6.394763 6.057131 4.763915 4.402879 47 H 4.895605 6.878810 5.992310 4.923309 4.823438 48 H 3.557415 5.140402 4.555963 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989619412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000003 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 3.89D-15 for 3511. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000535 -0.000000483 2 9 0.000000107 0.000000041 -0.000000026 3 9 0.000000643 0.000000840 0.000000362 4 8 0.000000171 0.000000162 0.000000157 5 7 -0.000000272 0.000000107 0.000000529 6 7 -0.000000423 0.000000181 0.000000286 7 7 -0.000000118 0.000000302 0.000000768 8 7 -0.000000049 -0.000000084 -0.000000328 9 7 -0.000000366 -0.000000371 -0.000000009 10 6 -0.000000341 0.000000373 0.000000839 11 6 -0.000000419 0.000000112 0.000000635 12 6 -0.000000058 0.000000084 0.000000166 13 6 0.000000066 0.000000116 0.000000035 14 6 0.000000183 -0.000000001 -0.000000258 15 6 0.000000409 0.000000010 -0.000000391 16 6 0.000000165 -0.000000318 -0.000000214 17 6 -0.000000299 -0.000000557 -0.000000459 18 6 -0.000000156 -0.000000398 -0.000000454 19 6 -0.000000606 -0.000000248 -0.000000300 20 6 -0.000000208 -0.000000405 -0.000000211 21 6 -0.000000376 -0.000000653 -0.000000180 22 6 -0.000000306 -0.000000671 -0.000000334 23 6 -0.000000219 -0.000000413 -0.000000055 24 6 -0.000000105 -0.000000170 0.000000123 25 6 0.000000025 -0.000000197 -0.000000210 26 6 0.000000219 0.000000284 0.000000086 27 6 0.000000397 0.000000481 0.000000192 28 6 0.000000469 0.000000673 0.000000265 29 6 0.000000508 0.000000603 0.000000222 30 6 0.000000378 0.000000405 0.000000113 31 6 0.000000236 0.000000250 0.000000044 32 1 -0.000000437 0.000000328 0.000000862 33 1 -0.000000192 0.000000315 0.000000491 34 1 0.000000091 0.000000104 -0.000000001 35 1 0.000000112 -0.000000127 -0.000000284 36 1 -0.000000291 -0.000000738 -0.000000579 37 1 -0.000000512 -0.000000769 -0.000000397 38 1 -0.000000604 -0.000000752 -0.000000325 39 1 -0.000000037 0.000000027 -0.000000032 40 1 0.000000074 -0.000000004 -0.000000143 41 1 0.000000382 0.000000528 0.000000232 42 1 0.000000597 0.000000741 0.000000284 43 1 0.000000347 0.000000369 0.000000085 44 1 -0.000000209 -0.000000073 0.000000108 45 1 -0.000000280 -0.000000163 0.000000070 46 1 0.000000462 0.000000128 -0.000000341 47 1 0.000000459 -0.000000078 -0.000000574 48 1 0.000000529 0.000000159 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000367 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 0.000000094 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= -6.23D-11 DEPred=-2.69D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.16050032D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34976 0.65024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 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 0.000017 0.000004 NO Predicted change in Energy=-3.898550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973652 7.928266 6.666310 2 9 0 -2.012119 10.806882 2.820638 3 9 0 2.347912 9.408335 -0.072986 4 8 0 1.087451 8.426214 4.446915 5 7 0 1.127620 11.186066 5.097255 6 7 0 2.117652 10.906736 5.974740 7 7 0 2.737463 12.579342 4.591090 8 7 0 -0.487018 7.382622 6.488846 9 7 0 3.761083 4.252816 12.000361 10 6 0 3.055633 11.765405 5.631103 11 6 0 1.519831 12.182346 4.282821 12 6 0 -0.105027 10.428596 5.106130 13 6 0 -0.056475 9.192654 4.168624 14 6 0 -1.346586 8.331821 4.367061 15 6 0 -1.353552 7.107239 3.441431 16 6 0 -1.470728 7.876733 5.798018 17 6 0 -2.190366 7.235993 8.031297 18 6 0 -0.870751 7.018993 7.765150 19 6 0 2.981814 4.724037 11.286736 20 6 0 0.123777 6.437853 8.684454 21 6 0 -0.112275 6.381089 10.061841 22 6 0 0.818483 5.818531 10.917103 23 6 0 2.013414 5.306789 10.403156 24 6 0 2.264254 5.366888 9.030220 25 6 0 1.324754 5.928625 8.182380 26 6 0 0.058014 9.654069 2.719147 27 6 0 1.168242 9.311363 1.951939 28 6 0 1.265848 9.754692 0.644579 29 6 0 0.293957 10.539145 0.050134 30 6 0 -0.818774 10.888945 0.804419 31 6 0 -0.913279 10.444070 2.109442 32 1 0 4.001416 11.812028 6.152062 33 1 0 0.892627 12.581555 3.498827 34 1 0 0.947405 8.008154 5.317031 35 1 0 -2.208158 8.960423 4.132016 36 1 0 -2.740290 7.011952 8.932393 37 1 0 -1.024552 6.795686 10.475510 38 1 0 0.629805 5.780351 11.983597 39 1 0 3.192098 4.971452 8.633565 40 1 0 1.514480 5.970988 7.117139 41 1 0 1.950678 8.702567 2.383669 42 1 0 0.410659 10.865266 -0.976103 43 1 0 -1.614027 11.500592 0.395484 44 1 0 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6.319335 9.539100 5.000851 5.934704 18 C 2.540949 6.332380 8.803699 4.101892 5.336258 19 C 8.190421 11.559204 12.303973 8.004867 9.138136 20 C 3.986014 7.618059 9.511219 4.779016 6.035000 21 C 4.702219 8.696671 10.859625 6.095021 7.019420 22 C 6.074579 9.922132 11.662242 6.981096 7.923170 23 C 6.760694 10.195613 11.255403 6.787122 7.968884 24 C 6.291612 9.297301 9.960353 5.634805 7.114982 25 C 4.977281 7.980000 9.017000 4.499774 6.098979 26 C 5.267779 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648569 3.661854 28 C 7.587519 4.072764 1.343772 4.031679 4.679131 29 C 7.827372 3.614604 2.347897 4.942245 5.156252 30 C 6.911649 2.344343 3.604156 4.792339 4.722835 31 C 5.598166 1.358265 4.058460 3.679462 3.693624 32 H 7.999977 6.947756 6.874811 4.781470 3.124604 33 H 6.828921 3.470872 4.994499 4.266577 2.134850 34 H 4.147485 4.777410 5.742317 0.975443 3.190595 35 H 2.841475 2.273226 6.216143 3.353443 4.124632 36 H 2.455447 7.230857 10.617406 6.063931 6.862379 37 H 4.426255 8.698394 11.378498 6.592659 7.268625 38 H 6.772886 10.779870 12.707295 8.000726 8.768767 39 H 7.115428 9.743010 9.808292 5.821766 7.442377 40 H 4.917064 7.367679 8.012980 3.652477 5.605945 41 H 6.571879 4.508087 2.586707 2.253556 3.769449 42 H 8.859233 4.504276 2.586739 5.984659 6.123939 43 H 7.343933 2.553640 4.504883 5.758808 5.451808 44 H 4.190534 2.293795 6.123855 3.357491 2.075345 45 H 3.522636 3.816730 6.768173 2.733661 2.039459 46 H 4.200977 4.644607 5.473578 2.608430 5.165198 47 H 3.440667 4.394343 6.573727 3.932241 5.958818 48 H 4.593699 3.480172 4.883790 3.354583 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412253 6.403487 0.000000 9 N 9.125986 11.192682 7.630127 0.000000 10 C 1.317273 1.358438 5.700428 9.874416 0.000000 11 C 2.201627 1.317294 5.650782 11.289866 2.085760 12 C 2.433804 3.601489 3.366864 10.030827 3.471661 13 C 3.305595 4.410695 2.974057 10.015581 4.294544 14 C 4.606057 5.896701 2.478267 10.049569 5.724232 15 C 5.736120 6.928350 3.180165 10.371234 6.777469 16 C 4.699853 6.424958 1.299644 8.886714 5.969722 17 C 6.021860 8.041760 2.302618 7.750648 7.334645 18 C 5.220217 7.349241 1.381460 6.858763 6.519131 19 C 8.196942 10.324592 6.490040 1.156965 9.031750 20 C 5.593657 7.829743 2.467054 5.385129 6.804524 21 C 6.492954 8.744625 3.729584 4.826003 7.658847 22 C 7.211423 9.455659 4.874441 3.504826 8.265104 23 C 7.140108 9.337793 5.087540 2.591576 8.097680 24 C 6.328298 8.482293 4.253382 3.507619 7.288435 25 C 5.503085 7.689288 2.874836 4.829183 6.600982 26 C 4.050946 4.386439 4.434767 11.359013 4.682195 27 C 4.430521 4.484112 5.200332 11.544804 4.808411 28 C 5.519365 5.071416 6.546351 12.862761 5.666721 29 C 6.209826 5.545576 7.213222 13.940833 6.346478 30 C 5.946017 5.462888 6.687082 13.797188 6.251087 31 C 4.933673 4.903660 5.360349 12.570265 5.468116 32 H 2.097515 2.150111 6.314990 9.560442 1.080776 33 H 3.230457 2.143937 6.154066 12.242223 3.145044 34 H 3.194343 4.962565 1.954996 8.166165 4.319745 35 H 5.088849 6.145444 3.317593 10.940944 6.150014 36 H 6.893233 8.935800 3.344482 7.700202 8.190639 37 H 6.857923 9.068067 4.065333 5.629713 8.050733 38 H 8.037405 10.262439 5.831540 3.484041 9.058680 39 H 6.591766 8.627183 4.893818 3.489341 7.429077 40 H 5.102009 7.179621 2.528529 5.643155 6.177274 41 H 4.216875 4.530025 4.953493 10.749820 4.598667 42 H 7.157497 6.272617 8.286139 14.944513 7.173654 43 H 6.738411 6.140218 7.440220 14.700178 7.020510 44 H 3.260411 3.963809 4.084828 10.963383 4.120344 45 H 2.509948 4.179082 2.754958 9.207384 3.738196 46 H 5.625041 6.938747 3.005952 9.654508 6.645529 47 H 6.629962 7.919561 3.470375 10.540784 7.734830 48 H 6.094974 6.952543 4.187817 11.337953 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230701 4.806033 4.827241 3.916559 4.667301 18 C 6.670960 4.391141 4.280520 3.673820 4.351486 19 C 10.335309 8.959380 8.936849 8.923736 9.274905 20 C 7.370383 5.364959 5.292839 4.938519 5.488157 21 C 8.349576 6.398550 6.529780 6.144868 6.774798 22 C 9.219747 7.474823 7.595540 7.342153 7.890765 23 C 9.218211 7.666758 7.632416 7.541543 7.940006 24 C 8.339210 6.828825 6.607373 6.601064 6.881271 25 C 7.372492 5.635364 5.354617 5.240999 5.571270 26 C 3.312729 2.514789 1.525449 2.537097 3.000092 27 C 3.714723 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765107 4.657536 29 C 4.703033 5.072919 4.347160 5.118546 5.098349 30 C 4.386483 4.384754 3.844005 4.416999 4.641241 31 C 3.696648 3.103813 2.557418 3.121890 3.619734 32 H 3.128812 4.457660 5.221267 6.625647 7.626155 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338334 2.647760 1.931231 2.503917 3.102245 35 H 4.929648 2.743645 2.164488 1.092105 2.154425 36 H 8.154761 5.767006 5.886580 4.952447 5.664167 37 H 8.592985 6.547809 6.816117 6.306867 7.048658 38 H 10.053837 8.333410 8.555034 8.272107 8.869212 39 H 8.586177 7.286580 6.950357 7.077767 7.223764 40 H 6.827470 5.151430 4.641204 4.617593 4.798698 41 H 3.987640 3.823205 2.730369 3.865650 3.818621 42 H 5.533647 6.119655 5.429922 6.168926 6.062162 43 H 5.039568 5.061269 4.689257 5.087834 5.352307 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054639 4.216480 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717469 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762726 2.453572 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308123 6.777408 27 C 4.880026 7.248862 6.573118 10.557985 7.394236 28 C 6.129724 8.535389 7.921593 11.895694 8.771849 29 C 6.575768 8.987861 8.559760 12.934500 9.560389 30 C 5.868091 8.212983 7.964359 12.740861 9.099207 31 C 4.528528 6.855004 6.612110 11.494054 7.768916 32 H 6.749538 7.925263 7.022340 8.811589 7.094424 33 H 5.745179 7.656577 7.228632 11.258634 8.076319 34 H 2.469006 4.220081 3.205842 7.110670 3.805752 35 H 2.119847 4.263610 4.330990 9.801673 5.703155 36 H 3.490550 1.079160 2.204015 6.596967 2.931543 37 H 4.821480 2.743569 2.723889 4.582662 2.157449 38 H 6.860645 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870417 4.631772 2.672967 3.401105 40 H 3.779340 4.020175 2.684690 4.592766 2.146740 41 H 4.903652 7.155054 6.305175 9.805945 6.940201 42 H 7.639350 10.053368 9.635629 13.953593 10.630647 43 H 6.506939 8.764965 8.657319 13.625815 9.867032 44 H 3.398067 5.168818 5.020384 9.876383 6.133998 45 H 2.560505 3.945795 3.543689 8.122119 4.482034 46 H 2.769922 4.798391 4.201928 8.595225 5.103486 47 H 2.685972 4.466548 4.389348 9.435900 5.581495 48 H 3.436685 5.699902 5.408053 10.257130 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082739 9.042479 7.942106 6.732791 27 C 8.717611 9.627896 9.390101 8.176930 7.091249 28 C 10.097784 11.009916 10.750466 9.516754 8.453443 29 C 10.848444 11.859610 11.726856 10.548756 9.404938 30 C 10.320841 11.430489 11.459385 10.376028 9.145152 31 C 8.966051 10.097996 10.185425 9.152686 7.891680 32 H 7.855185 8.292086 8.021352 7.269206 6.775039 33 H 9.084534 10.038666 10.091984 9.193970 8.147631 34 H 5.126742 6.014307 5.856827 4.743221 3.560486 35 H 6.797684 8.066564 8.396303 7.543763 6.170795 36 H 2.929182 4.245962 5.260079 5.268896 4.273255 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282474 9.078493 8.709042 7.443234 6.458451 42 H 11.925498 12.926106 12.765305 11.566956 10.444319 43 H 11.040970 12.202761 12.315641 11.279275 10.015937 44 H 7.088966 8.242594 8.555218 7.784538 6.554316 45 H 5.413296 6.510779 6.810481 6.097317 4.912064 46 H 6.457258 7.444847 7.323647 6.168273 4.937961 47 H 6.777344 7.933150 8.086325 7.122089 5.809982 48 H 7.837642 8.941643 8.944155 7.835793 6.553212 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649888 6.484469 7.252517 7.258346 33 H 3.142396 3.628082 4.034499 4.052570 3.612984 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034349 4.986160 5.041299 4.089314 36 H 7.308606 8.324101 9.605188 10.027077 9.208000 37 H 8.336874 9.153592 10.518976 11.155287 10.503671 38 H 10.057965 10.648574 12.032176 12.851710 12.376192 39 H 8.168826 8.220398 9.508612 10.633612 10.601855 40 H 5.918506 6.160948 7.501484 8.502958 8.335515 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902326 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319324 3.650750 4.733162 5.439832 5.223300 47 H 4.010574 4.727223 5.639675 5.964329 5.413314 48 H 2.673697 3.195871 3.932200 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949113 4.921876 0.000000 35 H 2.822893 7.125380 4.809198 3.502664 0.000000 36 H 7.853030 8.730497 8.587329 5.259502 5.208006 37 H 9.127661 8.313619 9.264230 5.654079 6.806389 38 H 11.028614 9.041886 10.877352 7.036127 8.933880 39 H 9.453457 7.321635 9.463972 5.025893 8.083229 40 H 7.139993 6.421368 7.561645 2.777050 5.630783 41 H 3.363077 5.298591 4.172481 3.177008 4.518753 42 H 3.383904 8.037451 4.816943 6.932151 6.048100 43 H 2.131886 8.047880 4.133102 6.555889 4.557095 44 H 2.787651 5.156053 2.701679 3.637421 2.575941 45 H 4.093569 4.586327 3.795194 2.552125 3.022841 46 H 4.244907 7.387747 6.231197 2.675527 3.059591 47 H 4.434741 8.578286 6.847059 3.910615 2.518633 48 H 3.076735 7.890723 5.746368 3.774066 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317701 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280619 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829841 10.121397 7.384006 5.482475 42 H 11.088499 12.237678 13.923297 11.611165 9.522234 43 H 9.710570 11.139593 13.116413 11.558308 9.249039 44 H 6.064600 7.097606 9.047586 8.299414 6.114749 45 H 4.854293 5.511670 7.327061 6.669209 4.602812 46 H 5.806697 6.889494 8.470146 6.394124 4.056577 47 H 5.354176 6.961415 8.863238 7.540326 5.150487 48 H 6.693271 8.112033 9.929974 8.103333 5.716683 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491724 6.394759 6.057127 4.763915 4.402880 47 H 4.895605 6.878811 5.992311 4.923310 4.823436 48 H 3.557418 5.140402 4.555960 4.423721 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724189 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991776965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000007 -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 2458. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2433 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3345 934. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000002 -0.000000500 -0.000000548 2 9 0.000000127 0.000000025 -0.000000016 3 9 0.000000598 0.000000876 0.000000403 4 8 0.000000052 0.000000217 0.000000129 5 7 -0.000000156 0.000000096 0.000000326 6 7 -0.000000317 0.000000115 0.000000569 7 7 -0.000000513 0.000000379 0.000000787 8 7 0.000000051 -0.000000249 -0.000000159 9 7 -0.000000375 -0.000000396 -0.000000005 10 6 -0.000000379 0.000000219 0.000000723 11 6 -0.000000102 0.000000452 0.000000510 12 6 -0.000000263 -0.000000050 0.000000208 13 6 0.000000187 0.000000116 -0.000000087 14 6 0.000000145 -0.000000082 -0.000000232 15 6 0.000000520 0.000000032 -0.000000393 16 6 -0.000000090 -0.000000187 -0.000000427 17 6 -0.000000156 -0.000000593 -0.000000417 18 6 -0.000000144 -0.000000412 -0.000000300 19 6 -0.000000348 -0.000000382 -0.000000064 20 6 -0.000000179 -0.000000400 -0.000000280 21 6 -0.000000380 -0.000000504 -0.000000406 22 6 -0.000000382 -0.000000573 -0.000000203 23 6 -0.000000330 -0.000000361 -0.000000182 24 6 -0.000000122 -0.000000221 -0.000000120 25 6 -0.000000212 -0.000000201 -0.000000111 26 6 0.000000201 0.000000318 0.000000075 27 6 0.000000328 0.000000532 0.000000208 28 6 0.000000592 0.000000604 0.000000204 29 6 0.000000481 0.000000629 0.000000264 30 6 0.000000340 0.000000400 0.000000107 31 6 0.000000253 0.000000198 0.000000102 32 1 -0.000000459 0.000000321 0.000000867 33 1 -0.000000178 0.000000223 0.000000566 34 1 0.000000077 0.000000068 0.000000049 35 1 0.000000152 -0.000000143 -0.000000309 36 1 -0.000000288 -0.000000743 -0.000000556 37 1 -0.000000488 -0.000000682 -0.000000396 38 1 -0.000000546 -0.000000705 -0.000000273 39 1 -0.000000060 -0.000000068 -0.000000007 40 1 0.000000035 -0.000000065 -0.000000156 41 1 0.000000394 0.000000526 0.000000220 42 1 0.000000604 0.000000742 0.000000259 43 1 0.000000358 0.000000358 0.000000069 44 1 -0.000000189 -0.000000041 0.000000101 45 1 -0.000000239 -0.000000138 0.000000137 46 1 0.000000426 0.000000129 -0.000000347 47 1 0.000000438 -0.000000069 -0.000000566 48 1 0.000000531 0.000000190 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000361 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 0.000000048 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 6.28D-11 DEPred=-3.90D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.51202404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66014 0.33986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.803058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928268 6.666311 2 9 0 -2.012120 10.806880 2.820638 3 9 0 2.347913 9.408338 -0.072985 4 8 0 1.087453 8.426216 4.446915 5 7 0 1.127619 11.186068 5.097254 6 7 0 2.117650 10.906740 5.974739 7 7 0 2.737458 12.579349 4.591090 8 7 0 -0.487016 7.382621 6.488846 9 7 0 3.761079 4.252808 12.000361 10 6 0 3.055630 11.765412 5.631103 11 6 0 1.519827 12.182350 4.282820 12 6 0 -0.105027 10.428596 5.106130 13 6 0 -0.056474 9.192654 4.168624 14 6 0 -1.346584 8.331819 4.367060 15 6 0 -1.353548 7.107238 3.441432 16 6 0 -1.470727 7.876732 5.798018 17 6 0 -2.190364 7.235995 8.031298 18 6 0 -0.870750 7.018993 7.765151 19 6 0 2.981812 4.724031 11.286736 20 6 0 0.123778 6.437852 8.684454 21 6 0 -0.112271 6.381097 10.061842 22 6 0 0.818486 5.818537 10.917104 23 6 0 2.013413 5.306785 10.403156 24 6 0 2.264249 5.366876 9.030219 25 6 0 1.324750 5.928614 8.182379 26 6 0 0.058015 9.654069 2.719147 27 6 0 1.168243 9.311364 1.951939 28 6 0 1.265849 9.754693 0.644579 29 6 0 0.293957 10.539146 0.050134 30 6 0 -0.818774 10.888944 0.804419 31 6 0 -0.913279 10.444069 2.109442 32 1 0 4.001413 11.812037 6.152061 33 1 0 0.892622 12.581557 3.498826 34 1 0 0.947407 8.008155 5.317031 35 1 0 -2.208156 8.960421 4.132015 36 1 0 -2.740288 7.011955 8.932395 37 1 0 -1.024545 6.795702 10.475512 38 1 0 0.629811 5.780363 11.983599 39 1 0 3.192090 4.971433 8.633563 40 1 0 1.514473 5.970972 7.117137 41 1 0 1.950680 8.702569 2.383669 42 1 0 0.410659 10.865266 -0.976103 43 1 0 -1.614029 11.500590 0.395484 44 1 0 -0.926973 11.085919 4.822159 45 1 0 -0.255361 10.104994 6.135541 46 1 0 -0.463358 6.500801 3.615248 47 1 0 -2.237234 6.493065 3.627216 48 1 0 -1.365166 7.414056 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794041 0.000000 5 N 5.467687 3.896758 5.601859 2.835725 0.000000 6 N 5.938931 5.197434 6.234837 3.090073 1.352097 7 N 7.652179 5.369789 5.653375 4.471221 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360021 9 N 9.344392 12.670951 13.203871 9.034387 10.132032 10 C 7.221326 5.873635 6.212349 4.052931 2.082753 11 C 6.630955 4.062578 5.230097 3.784497 1.345253 12 C 4.112761 3.000595 5.820745 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437176 3.847284 15 C 3.701171 3.808734 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265463 17 C 1.719293 6.319333 9.539101 5.000851 5.934703 18 C 2.540949 6.332378 8.803700 4.101892 5.336259 19 C 8.190421 11.559205 12.303976 8.004868 9.138142 20 C 3.986013 7.618058 9.511220 4.779016 6.035002 21 C 4.702219 8.696667 10.859624 6.095019 7.019416 22 C 6.074579 9.922130 11.662242 6.981094 7.923169 23 C 6.760694 10.195613 11.255406 6.787124 7.968889 24 C 6.291611 9.297304 9.960359 5.634810 7.114993 25 C 4.977281 7.980003 9.017005 4.499779 6.098990 26 C 5.267778 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827370 3.614604 2.347897 4.942246 5.156251 30 C 6.911647 2.344343 3.604156 4.792339 4.722834 31 C 5.598164 1.358265 4.058460 3.679462 3.693623 32 H 7.999976 6.947755 6.874812 4.781472 3.124604 33 H 6.828918 3.470871 4.994499 4.266578 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190597 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063931 6.862377 37 H 4.426255 8.698388 11.378494 6.592654 7.268616 38 H 6.772886 10.779867 12.707293 8.000723 8.768763 39 H 7.115427 9.743015 9.808300 5.821773 7.442393 40 H 4.917062 7.367684 8.012988 3.652486 5.605962 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343931 2.553640 4.504882 5.758808 5.451807 44 H 4.190530 2.293794 6.123855 3.357491 2.075345 45 H 3.522634 3.816730 6.768173 2.733661 2.039459 46 H 4.200978 4.644608 5.473580 2.608431 5.165199 47 H 3.440670 4.394342 6.573727 3.932242 5.958819 48 H 4.593701 3.480173 4.883789 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403490 0.000000 9 N 9.125995 11.192692 7.630127 0.000000 10 C 1.317273 1.358438 5.700431 9.874427 0.000000 11 C 2.201627 1.317294 5.650784 11.289874 2.085760 12 C 2.433804 3.601489 3.366865 10.030830 3.471661 13 C 3.305595 4.410696 2.974057 10.015582 4.294545 14 C 4.606058 5.896702 2.478267 10.049569 5.724233 15 C 5.736120 6.928351 3.180164 10.371232 6.777470 16 C 4.699854 6.424959 1.299644 8.886713 5.969723 17 C 6.021860 8.041759 2.302618 7.750648 7.334644 18 C 5.220219 7.349243 1.381460 6.858762 6.519134 19 C 8.196950 10.324602 6.490040 1.156965 9.031760 20 C 5.593661 7.829747 2.467054 5.385129 6.804528 21 C 6.492951 8.744622 3.729583 4.826003 7.658844 22 C 7.211423 9.455659 4.874441 3.504826 8.265104 23 C 7.140115 9.337801 5.087540 2.591576 8.097689 24 C 6.328312 8.482308 4.253383 3.507619 7.288452 25 C 5.503099 7.689302 2.874837 4.829183 6.600997 26 C 4.050946 4.386439 4.434767 11.359015 4.682195 27 C 4.430521 4.484114 5.200333 11.544807 4.808412 28 C 5.519364 5.071416 6.546351 12.862764 5.666721 29 C 6.209825 5.545576 7.213222 13.940835 6.346478 30 C 5.946016 5.462887 6.687082 13.797190 6.251086 31 C 4.933672 4.903660 5.360349 12.570267 5.468115 32 H 2.097515 2.150111 6.314994 9.560455 1.080776 33 H 3.230457 2.143937 6.154068 12.242230 3.145044 34 H 3.194345 4.962568 1.954997 8.166166 4.319748 35 H 5.088850 6.145445 3.317593 10.940944 6.150015 36 H 6.893232 8.935799 3.344482 7.700200 8.190637 37 H 6.857914 9.068056 4.065331 5.629713 8.050723 38 H 8.037400 10.262435 5.831539 3.484041 9.058676 39 H 6.591786 8.627205 4.893819 3.489341 7.429101 40 H 5.102029 7.179641 2.528530 5.643155 6.177297 41 H 4.216875 4.530027 4.953494 10.749823 4.598668 42 H 7.157495 6.272616 8.286139 14.944515 7.173653 43 H 6.738410 6.140217 7.440220 14.700180 7.020509 44 H 3.260411 3.963809 4.084829 10.963386 4.120343 45 H 2.509948 4.179082 2.754960 9.207387 3.738195 46 H 5.625043 6.938749 3.005950 9.654505 6.645531 47 H 6.629963 7.919562 3.470374 10.540781 7.734831 48 H 6.094974 6.952543 4.187815 11.337951 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527190 1.506703 2.481804 17 C 7.230700 4.806032 4.827241 3.916559 4.667302 18 C 6.670961 4.391140 4.280520 3.673819 4.351486 19 C 10.335316 8.959383 8.936850 8.923736 9.274903 20 C 7.370386 5.364960 5.292839 4.938519 5.488156 21 C 8.349573 6.398546 6.529777 6.144867 6.774798 22 C 9.219746 7.474821 7.595539 7.342152 7.890765 23 C 9.218217 7.666761 7.632418 7.541542 7.940004 24 C 8.339222 6.828833 6.607377 6.601064 6.881268 25 C 7.372504 5.635371 5.354621 5.241000 5.571267 26 C 3.312729 2.514789 1.525449 2.537097 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765107 4.657536 29 C 4.703032 5.072918 4.347160 5.118546 5.098349 30 C 4.386482 4.384754 3.844005 4.416999 4.641241 31 C 3.696647 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221268 6.625648 7.626156 33 H 1.080463 2.866002 3.582468 4.881408 5.917495 34 H 4.338336 2.647760 1.931231 2.503917 3.102244 35 H 4.929648 2.743645 2.164488 1.092105 2.154425 36 H 8.154759 5.767004 5.886580 4.952447 5.664168 37 H 8.592975 6.547801 6.816112 6.306865 7.048658 38 H 10.053832 8.333405 8.555031 8.272105 8.869212 39 H 8.586195 7.286591 6.950364 7.077768 7.223760 40 H 6.827488 5.151441 4.641211 4.617594 4.798693 41 H 3.987641 3.823205 2.730369 3.865650 3.818621 42 H 5.533646 6.119654 5.429922 6.168926 6.062163 43 H 5.039566 5.061268 4.689257 5.087833 5.352307 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731747 4.177413 46 H 6.054641 4.216481 2.778102 2.167473 1.091062 47 H 6.849327 4.714010 3.512352 2.172934 1.092074 48 H 5.884427 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434612 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308125 6.777408 27 C 4.880026 7.248862 6.573119 10.557987 7.394237 28 C 6.129724 8.535389 7.921594 11.895697 8.771850 29 C 6.575768 8.987860 8.559760 12.934502 9.560390 30 C 5.868091 8.212982 7.964358 12.740863 9.099207 31 C 4.528527 6.855003 6.612110 11.494055 7.768916 32 H 6.749540 7.925263 7.022342 8.811601 7.094430 33 H 5.745179 7.656575 7.228632 11.258640 8.076321 34 H 2.469006 4.220081 3.205842 7.110672 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779341 4.020173 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805948 6.940203 42 H 7.639349 10.053368 9.635629 13.953596 10.630648 43 H 6.506938 8.764963 8.657318 13.625816 9.867031 44 H 3.398066 5.168815 5.020383 9.876385 6.133998 45 H 2.560506 3.945794 3.543689 8.122122 4.482035 46 H 2.769921 4.798391 4.201927 8.595222 5.103484 47 H 2.685972 4.466551 4.389349 9.435898 5.581495 48 H 3.436685 5.699903 5.408052 10.257127 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082738 9.042480 7.942110 6.732795 27 C 8.717610 9.627895 9.390103 8.176935 7.091254 28 C 10.097782 11.009915 10.750468 9.516759 8.453448 29 C 10.848442 11.859609 11.726857 10.548760 9.404942 30 C 10.320839 11.430488 11.459386 10.376032 9.145155 31 C 8.966049 10.097994 10.185426 9.152689 7.891684 32 H 7.855182 8.292087 8.021362 7.269225 6.775056 33 H 9.084531 10.038665 10.091989 9.193981 8.147641 34 H 5.126740 6.014305 5.856828 4.743226 3.560491 35 H 6.797684 8.066563 8.396303 7.543764 6.170796 36 H 2.929183 4.245962 5.260078 5.268894 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078493 8.709045 7.443239 6.458456 42 H 11.925497 12.926105 12.765307 11.566960 10.444323 43 H 11.040967 12.202760 12.315642 11.279278 10.015940 44 H 7.088962 8.242591 8.555220 7.784544 6.554322 45 H 5.413292 6.510777 6.810483 6.097324 4.912071 46 H 6.457257 7.444845 7.323644 6.168269 4.937957 47 H 6.777346 7.933151 8.086323 7.122085 5.809978 48 H 7.837642 8.941642 8.944152 7.835790 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649889 6.484469 7.252517 7.258346 33 H 3.142396 3.628083 4.034499 4.052569 3.612982 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759144 4.034348 4.986159 5.041298 4.089312 36 H 7.308605 8.324101 9.605188 10.027076 9.207999 37 H 8.336869 9.153588 10.518972 11.155282 10.503666 38 H 10.057963 10.648572 12.032174 12.851708 12.376189 39 H 8.168832 8.220405 9.508620 10.633619 10.601861 40 H 5.918513 6.160955 7.501491 8.502964 8.335521 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902326 4.955991 4.024020 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650752 4.733164 5.439834 5.223302 47 H 4.010573 4.727223 5.639675 5.964328 5.413313 48 H 2.673696 3.195870 3.932199 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949116 4.921877 0.000000 35 H 2.822892 7.125381 4.809198 3.502664 0.000000 36 H 7.853028 8.730497 8.587326 5.259502 5.208006 37 H 9.127655 8.313609 9.264221 5.654075 6.806387 38 H 11.028611 9.041882 10.877347 7.036125 8.933879 39 H 9.453463 7.321661 9.463988 5.025899 8.083231 40 H 7.139999 6.421393 7.561660 2.777060 5.630784 41 H 3.363077 5.298592 4.172482 3.177009 4.518752 42 H 3.383904 8.037451 4.816942 6.932151 6.048098 43 H 2.131886 8.047879 4.133100 6.555889 4.557094 44 H 2.787650 5.156053 2.701679 3.637421 2.575941 45 H 4.093568 4.586327 3.795193 2.552125 3.022842 46 H 4.244908 7.387749 6.231198 2.675527 3.059591 47 H 4.434741 8.578288 6.847059 3.910615 2.518632 48 H 3.076735 7.890723 5.746368 3.774064 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317704 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829838 10.121395 7.384014 5.482484 42 H 11.088498 12.237673 13.923295 11.611172 9.522241 43 H 9.710568 11.139588 13.116410 11.558313 9.249044 44 H 6.064597 7.097597 9.047582 8.299424 6.114759 45 H 4.854291 5.511661 7.327056 6.669219 4.602824 46 H 5.806698 6.889494 8.470145 6.394119 4.056571 47 H 5.354179 6.961420 8.863240 7.540321 5.150480 48 H 6.693273 8.112033 9.929974 8.103329 5.716679 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954644 4.498827 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491726 6.394761 6.057129 4.763915 4.402880 47 H 4.895605 6.878810 5.992310 4.923310 4.823437 48 H 3.557417 5.140401 4.555961 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990631570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000002 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 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1399 613. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000000514 -0.000000566 2 9 0.000000138 0.000000036 -0.000000057 3 9 0.000000612 0.000000857 0.000000384 4 8 0.000000108 0.000000203 0.000000069 5 7 -0.000000256 0.000000176 0.000000255 6 7 -0.000000167 0.000000088 0.000000775 7 7 -0.000000586 0.000000292 0.000000739 8 7 0.000000080 -0.000000268 -0.000000165 9 7 -0.000000327 -0.000000397 0.000000029 10 6 -0.000000405 0.000000219 0.000000654 11 6 -0.000000004 0.000000551 0.000000483 12 6 -0.000000346 -0.000000123 0.000000172 13 6 0.000000139 0.000000103 -0.000000039 14 6 0.000000166 -0.000000077 -0.000000207 15 6 0.000000471 0.000000049 -0.000000395 16 6 -0.000000160 -0.000000095 -0.000000455 17 6 -0.000000120 -0.000000608 -0.000000504 18 6 -0.000000145 -0.000000443 -0.000000128 19 6 -0.000000454 -0.000000329 -0.000000155 20 6 -0.000000186 -0.000000391 -0.000000359 21 6 -0.000000400 -0.000000581 -0.000000399 22 6 -0.000000406 -0.000000630 -0.000000217 23 6 -0.000000269 -0.000000387 -0.000000170 24 6 -0.000000120 -0.000000146 -0.000000093 25 6 -0.000000149 -0.000000160 -0.000000074 26 6 0.000000236 0.000000305 0.000000061 27 6 0.000000329 0.000000509 0.000000225 28 6 0.000000583 0.000000610 0.000000236 29 6 0.000000479 0.000000630 0.000000234 30 6 0.000000336 0.000000413 0.000000133 31 6 0.000000225 0.000000226 0.000000110 32 1 -0.000000470 0.000000306 0.000000860 33 1 -0.000000165 0.000000220 0.000000601 34 1 0.000000063 0.000000076 0.000000049 35 1 0.000000156 -0.000000137 -0.000000296 36 1 -0.000000296 -0.000000746 -0.000000571 37 1 -0.000000510 -0.000000740 -0.000000379 38 1 -0.000000580 -0.000000742 -0.000000275 39 1 -0.000000035 -0.000000009 -0.000000007 40 1 0.000000071 -0.000000028 -0.000000140 41 1 0.000000391 0.000000520 0.000000224 42 1 0.000000604 0.000000744 0.000000260 43 1 0.000000358 0.000000366 0.000000073 44 1 -0.000000179 -0.000000041 0.000000121 45 1 -0.000000238 -0.000000135 0.000000147 46 1 0.000000451 0.000000123 -0.000000344 47 1 0.000000458 -0.000000067 -0.000000566 48 1 0.000000528 0.000000175 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000367 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 0.000000064 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= -7.28D-12 DEPred=-6.80D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.68760923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47308 0.52692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 -0.00000 0.00000 0.00000 0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 -0.00000 0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 -0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 A1 1.56152 0.00000 -0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 -0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 -0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 -0.00000 0.00000 0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 0.00000 0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 -0.00000 0.00000 -0.00000 1.89707 A37 1.89424 0.00000 -0.00000 0.00000 -0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A43 2.11105 0.00000 -0.00000 0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.627661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973651 7.928267 6.666310 2 9 0 -2.012118 10.806882 2.820640 3 9 0 2.347912 9.408337 -0.072986 4 8 0 1.087453 8.426214 4.446915 5 7 0 1.127620 11.186067 5.097253 6 7 0 2.117656 10.906739 5.974733 7 7 0 2.737456 12.579350 4.591085 8 7 0 -0.487017 7.382621 6.488846 9 7 0 3.761078 4.252811 12.000363 10 6 0 3.055633 11.765412 5.631095 11 6 0 1.519824 12.182351 4.282819 12 6 0 -0.105025 10.428594 5.106131 13 6 0 -0.056473 9.192653 4.168624 14 6 0 -1.346584 8.331819 4.367061 15 6 0 -1.353548 7.107238 3.441432 16 6 0 -1.470727 7.876732 5.798018 17 6 0 -2.190365 7.235994 8.031297 18 6 0 -0.870750 7.018992 7.765151 19 6 0 2.981811 4.724033 11.286738 20 6 0 0.123777 6.437852 8.684455 21 6 0 -0.112274 6.381092 10.061842 22 6 0 0.818483 5.818533 10.917105 23 6 0 2.013412 5.306786 10.403157 24 6 0 2.264250 5.366882 9.030221 25 6 0 1.324751 5.928619 8.182381 26 6 0 0.058015 9.654069 2.719148 27 6 0 1.168243 9.311364 1.951939 28 6 0 1.265848 9.754693 0.644579 29 6 0 0.293957 10.539147 0.050135 30 6 0 -0.818773 10.888947 0.804421 31 6 0 -0.913278 10.444070 2.109443 32 1 0 4.001418 11.812037 6.152050 33 1 0 0.892617 12.581558 3.498827 34 1 0 0.947407 8.008152 5.317030 35 1 0 -2.208156 8.960421 4.132015 36 1 0 -2.740290 7.011954 8.932394 37 1 0 -1.024550 6.795693 10.475511 38 1 0 0.629806 5.780355 11.983599 39 1 0 3.192093 4.971442 8.633566 40 1 0 1.514477 5.970979 7.117139 41 1 0 1.950679 8.702567 2.383668 42 1 0 0.410659 10.865269 -0.976102 43 1 0 -1.614027 11.500593 0.395487 44 1 0 -0.926972 11.085917 4.822163 45 1 0 -0.255355 10.104991 6.135543 46 1 0 -0.463359 6.500800 3.615248 47 1 0 -2.237235 6.493066 3.627216 48 1 0 -1.365166 7.414057 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898994 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467689 3.896755 5.601857 2.835727 0.000000 6 N 5.938937 5.197432 6.234832 3.090073 1.352097 7 N 7.652181 5.369783 5.653373 4.471223 2.188382 8 N 2.551974 5.244734 7.429535 2.781641 4.360022 9 N 9.344393 12.670949 13.203872 9.034387 10.132032 10 C 7.221330 5.873630 6.212343 4.052932 2.082753 11 C 6.630956 4.062573 5.230097 3.784500 1.345253 12 C 4.112761 3.000595 5.820746 2.422003 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701171 3.808735 5.598839 2.951132 5.053196 16 C 1.736481 4.212323 7.169135 2.944775 4.265464 17 C 1.719293 6.319333 9.539101 5.000852 5.934705 18 C 2.540949 6.332378 8.803701 4.101893 5.336261 19 C 8.190421 11.559204 12.303977 8.004868 9.138142 20 C 3.986013 7.618057 9.511221 4.779017 6.035004 21 C 4.702219 8.696668 10.859626 6.095021 7.019421 22 C 6.074579 9.922130 11.662244 6.981096 7.923173 23 C 6.760694 10.195612 11.255407 6.787124 7.968889 24 C 6.291612 9.297302 9.960358 5.634808 7.114991 25 C 4.977281 7.980001 9.017005 4.499777 6.098987 26 C 5.267778 2.371651 3.619395 2.356385 3.024311 27 C 6.426005 3.620209 2.345494 2.648570 3.661852 28 C 7.587518 4.072764 1.343772 4.031679 4.679128 29 C 7.827370 3.614604 2.347897 4.942246 5.156248 30 C 6.911647 2.344343 3.604156 4.792339 4.722831 31 C 5.598164 1.358265 4.058460 3.679462 3.693620 32 H 7.999982 6.947750 6.874804 4.781472 3.124604 33 H 6.828915 3.470864 4.994504 4.266582 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190599 35 H 2.841474 2.273225 6.216141 3.353443 4.124632 36 H 2.455447 7.230854 10.617406 6.063932 6.862380 37 H 4.426254 8.698389 11.378497 6.592657 7.268624 38 H 6.772885 10.779867 12.707296 8.000726 8.768769 39 H 7.115427 9.743012 9.808299 5.821770 7.442387 40 H 4.917063 7.367681 8.012986 3.652482 5.605956 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984659 6.123935 43 H 7.343930 2.553640 4.504883 5.758808 5.451803 44 H 4.190528 2.293795 6.123857 3.357491 2.075345 45 H 3.522637 3.816732 6.768172 2.733659 2.039459 46 H 4.200977 4.644610 5.473580 2.608430 5.165199 47 H 3.440669 4.394343 6.573726 3.932241 5.958819 48 H 4.593700 3.480175 4.883788 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403493 0.000000 9 N 9.125996 11.192697 7.630127 0.000000 10 C 1.317273 1.358438 5.700436 9.874432 0.000000 11 C 2.201627 1.317294 5.650786 11.289876 2.085760 12 C 2.433804 3.601489 3.366864 10.030827 3.471661 13 C 3.305595 4.410695 2.974057 10.015581 4.294545 14 C 4.606059 5.896702 2.478267 10.049569 5.724234 15 C 5.736121 6.928350 3.180165 10.371233 6.777469 16 C 4.699858 6.424961 1.299644 8.886714 5.969726 17 C 6.021866 8.041763 2.302618 7.750648 7.334650 18 C 5.220224 7.349247 1.381460 6.858762 6.519139 19 C 8.196952 10.324606 6.490040 1.156965 9.031765 20 C 5.593666 7.829751 2.467054 5.385129 6.804534 21 C 6.492960 8.744630 3.729583 4.826003 7.658855 22 C 7.211430 9.455667 4.874441 3.504826 8.265114 23 C 7.140118 9.337806 5.087540 2.591576 8.097694 24 C 6.328311 8.482309 4.253382 3.507619 7.288452 25 C 5.503098 7.689302 2.874837 4.829183 6.600997 26 C 4.050943 4.386436 4.434767 11.359015 4.682192 27 C 4.430517 4.484112 5.200333 11.544807 4.808407 28 C 5.519359 5.071412 6.546352 12.862764 5.666715 29 C 6.209820 5.545569 7.213222 13.940836 6.346471 30 C 5.946012 5.462880 6.687082 13.797190 6.251079 31 C 4.933669 4.903654 5.360349 12.570266 5.468110 32 H 2.097514 2.150111 6.314999 9.560462 1.080776 33 H 3.230457 2.143937 6.154068 12.242231 3.145044 34 H 3.194348 4.962572 1.954997 8.166166 4.319751 35 H 5.088851 6.145443 3.317593 10.940944 6.150015 36 H 6.893239 8.935803 3.344482 7.700201 8.190645 37 H 6.857927 9.068068 4.065332 5.629713 8.050737 38 H 8.037411 10.262445 5.831539 3.484041 9.058689 39 H 6.591780 8.627202 4.893818 3.489341 7.429097 40 H 5.102023 7.179638 2.528529 5.643155 6.177292 41 H 4.216872 4.530028 4.953495 10.749823 4.598665 42 H 7.157490 6.272609 8.286139 14.944516 7.173646 43 H 6.738405 6.140209 7.440220 14.700179 7.020502 44 H 3.260411 3.963809 4.084825 10.963381 4.120343 45 H 2.509948 4.179082 2.754958 9.207382 3.738196 46 H 5.625043 6.938750 3.005950 9.654506 6.645531 47 H 6.629964 7.919562 3.470375 10.540783 7.734831 48 H 6.094973 6.952541 4.187816 11.337952 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892451 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230702 4.806031 4.827241 3.916559 4.667302 18 C 6.670963 4.391140 4.280520 3.673820 4.351486 19 C 10.335318 8.959380 8.936850 8.923736 9.274904 20 C 7.370388 5.364958 5.292839 4.938519 5.488156 21 C 8.349578 6.398547 6.529779 6.144867 6.774798 22 C 9.219751 7.474821 7.595540 7.342152 7.890765 23 C 9.218219 7.666758 7.632417 7.541542 7.940005 24 C 8.339221 6.828827 6.607375 6.601064 6.881270 25 C 7.372503 5.635366 5.354619 5.240999 5.571268 26 C 3.312728 2.514789 1.525449 2.537096 3.000092 27 C 3.714724 3.580272 2.535294 3.621695 3.665541 28 C 4.381189 4.715812 3.805695 4.765106 4.657536 29 C 4.703029 5.072919 4.347160 5.118546 5.098349 30 C 4.386477 4.384754 3.844005 4.416999 4.641242 31 C 3.696643 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221267 6.625649 7.626156 33 H 1.080462 2.866002 3.582469 4.881407 5.917494 34 H 4.338339 2.647760 1.931231 2.503917 3.102243 35 H 4.929646 2.743646 2.164488 1.092105 2.154425 36 H 8.154761 5.767004 5.886580 4.952447 5.664168 37 H 8.592983 6.547804 6.816114 6.306866 7.048658 38 H 10.053839 8.333406 8.555032 8.272106 8.869212 39 H 8.586192 7.286584 6.950360 7.077768 7.223762 40 H 6.827484 5.151434 4.641207 4.617593 4.798695 41 H 3.987644 3.823205 2.730369 3.865650 3.818620 42 H 5.533642 6.119654 5.429922 6.168926 6.062163 43 H 5.039560 5.061268 4.689257 5.087834 5.352308 44 H 2.734936 1.090096 2.183880 2.822808 4.232999 45 H 3.301404 1.089498 2.177311 2.731748 4.177414 46 H 6.054642 4.216480 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718319 3.028602 2.501398 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933055 3.762725 2.453572 2.418297 25 C 4.158730 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308125 6.777409 27 C 4.880026 7.248863 6.573119 10.557988 7.394238 28 C 6.129724 8.535389 7.921594 11.895697 8.771851 29 C 6.575767 8.987860 8.559760 12.934502 9.560390 30 C 5.868091 8.212982 7.964358 12.740862 9.099207 31 C 4.528527 6.855003 6.612110 11.494054 7.768915 32 H 6.749544 7.925271 7.022350 8.811608 7.094438 33 H 5.745178 7.656574 7.228632 11.258641 8.076322 34 H 2.469007 4.220082 3.205843 7.110672 3.805754 35 H 2.119846 4.263610 4.330990 9.801673 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743569 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870416 4.631771 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805949 6.940204 42 H 7.639349 10.053367 9.635629 13.953596 10.630648 43 H 6.506938 8.764963 8.657318 13.625816 9.867031 44 H 3.398063 5.168812 5.020380 9.876380 6.133994 45 H 2.560506 3.945795 3.543688 8.122117 4.482032 46 H 2.769921 4.798391 4.201927 8.595223 5.103485 47 H 2.685972 4.466551 4.389349 9.435900 5.581496 48 H 3.436685 5.699903 5.408053 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082739 9.042480 7.942109 6.732794 27 C 8.717611 9.627897 9.390103 8.176934 7.091253 28 C 10.097784 11.009917 10.750468 9.516758 8.453447 29 C 10.848443 11.859610 11.726858 10.548759 9.404942 30 C 10.320840 11.430489 11.459386 10.376031 9.145154 31 C 8.966050 10.097994 10.185426 9.152688 7.891682 32 H 7.855196 8.292100 8.021370 7.269227 6.775057 33 H 9.084534 10.038668 10.091990 9.193979 8.147639 34 H 5.126743 6.014307 5.856828 4.743224 3.560489 35 H 6.797684 8.066563 8.396303 7.543763 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078495 8.709046 7.443238 6.458456 42 H 11.925498 12.926106 12.765308 11.566960 10.444323 43 H 11.040968 12.202760 12.315642 11.279277 10.015939 44 H 7.088960 8.242588 8.555215 7.784537 6.554315 45 H 5.413292 6.510775 6.810478 6.097316 4.912064 46 H 6.457257 7.444846 7.323645 6.168271 4.937959 47 H 6.777346 7.933151 8.086325 7.122088 5.809981 48 H 7.837642 8.941642 8.944153 7.835791 6.553211 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656153 5.649883 6.484461 7.252508 7.258338 33 H 3.142397 3.628086 4.034501 4.052569 3.612979 34 H 3.201414 3.615379 4.998360 5.879891 5.637553 35 H 2.759143 4.034347 4.986159 5.041298 4.089312 36 H 7.308605 8.324101 9.605188 10.027076 9.207998 37 H 8.336872 9.153591 10.518975 11.155284 10.503668 38 H 10.057964 10.648574 12.032176 12.851710 12.376190 39 H 8.168830 8.220403 9.508618 10.633617 10.601859 40 H 5.918510 6.160953 7.501489 8.502962 8.335518 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972047 4.902329 4.955994 4.024022 45 H 3.460244 4.489879 5.708542 6.125554 5.417830 46 H 3.319327 3.650752 4.733165 5.439835 5.223303 47 H 4.010573 4.727223 5.639674 5.964328 5.413314 48 H 2.673697 3.195869 3.932198 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949119 4.921880 0.000000 35 H 2.822892 7.125381 4.809194 3.502664 0.000000 36 H 7.853028 8.730506 8.587325 5.259503 5.208006 37 H 9.127657 8.313626 9.264226 5.654078 6.806388 38 H 11.028612 9.041898 10.877351 7.036127 8.933880 39 H 9.453460 7.321658 9.463985 5.025896 8.083230 40 H 7.139997 6.421389 7.561656 2.777055 5.630783 41 H 3.363077 5.298588 4.172488 3.177008 4.518752 42 H 3.383904 8.037441 4.816941 6.932151 6.048098 43 H 2.131886 8.047871 4.133094 6.555889 4.557094 44 H 2.787652 5.156053 2.701678 3.637421 2.575940 45 H 4.093570 4.586327 3.795193 2.552123 3.022845 46 H 4.244909 7.387749 6.231199 2.675526 3.059591 47 H 4.434741 8.578289 6.847057 3.910615 2.518632 48 H 3.076736 7.890720 5.746367 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317702 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741499 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829841 10.121398 7.384012 5.482481 42 H 11.088498 12.237676 13.923297 11.611170 9.522239 43 H 9.710568 11.139590 13.116411 11.558311 9.249042 44 H 6.064593 7.097597 9.047580 8.299416 6.114751 45 H 4.854293 5.511664 7.327056 6.669209 4.602813 46 H 5.806698 6.889493 8.470145 6.394121 4.056574 47 H 5.354178 6.961418 8.863240 7.540324 5.150484 48 H 6.693272 8.112033 9.929974 8.103330 5.716681 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461782 5.954647 4.498829 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491726 6.394762 6.057130 4.763915 4.402879 47 H 4.895604 6.878810 5.992311 4.923309 4.823438 48 H 3.557415 5.140402 4.555962 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990904389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 -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 3.33D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 725. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000103 -0.000000509 -0.000000503 2 9 0.000000102 0.000000033 -0.000000022 3 9 0.000000615 0.000000868 0.000000393 4 8 0.000000103 0.000000182 0.000000131 5 7 -0.000000211 -0.000000006 0.000000436 6 7 -0.000000458 0.000000228 0.000000345 7 7 -0.000000255 0.000000401 0.000000744 8 7 0.000000018 -0.000000225 -0.000000221 9 7 -0.000000462 -0.000000344 -0.000000089 10 6 -0.000000365 0.000000269 0.000000838 11 6 -0.000000266 0.000000221 0.000000664 12 6 -0.000000122 0.000000046 0.000000193 13 6 0.000000156 0.000000114 0.000000007 14 6 0.000000144 -0.000000075 -0.000000266 15 6 0.000000473 0.000000036 -0.000000395 16 6 0.000000074 -0.000000252 -0.000000246 17 6 -0.000000236 -0.000000567 -0.000000425 18 6 -0.000000133 -0.000000346 -0.000000482 19 6 -0.000000171 -0.000000489 0.000000097 20 6 -0.000000197 -0.000000408 -0.000000213 21 6 -0.000000376 -0.000000521 -0.000000320 22 6 -0.000000500 -0.000000510 -0.000000207 23 6 -0.000000370 -0.000000342 -0.000000183 24 6 -0.000000096 -0.000000230 -0.000000192 25 6 -0.000000155 -0.000000203 -0.000000199 26 6 0.000000208 0.000000287 0.000000089 27 6 0.000000361 0.000000517 0.000000204 28 6 0.000000544 0.000000639 0.000000222 29 6 0.000000484 0.000000611 0.000000255 30 6 0.000000358 0.000000394 0.000000096 31 6 0.000000252 0.000000220 0.000000066 32 1 -0.000000437 0.000000338 0.000000872 33 1 -0.000000206 0.000000278 0.000000494 34 1 0.000000069 0.000000100 0.000000018 35 1 0.000000124 -0.000000124 -0.000000310 36 1 -0.000000293 -0.000000736 -0.000000579 37 1 -0.000000458 -0.000000703 -0.000000393 38 1 -0.000000543 -0.000000708 -0.000000260 39 1 -0.000000025 -0.000000078 -0.000000018 40 1 0.000000044 -0.000000070 -0.000000137 41 1 0.000000393 0.000000532 0.000000231 42 1 0.000000600 0.000000740 0.000000271 43 1 0.000000351 0.000000357 0.000000072 44 1 -0.000000202 -0.000000050 0.000000101 45 1 -0.000000260 -0.000000149 0.000000075 46 1 0.000000450 0.000000128 -0.000000338 47 1 0.000000446 -0.000000073 -0.000000567 48 1 0.000000529 0.000000180 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000361 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 0.000000046 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= -3.68D-11 DEPred=-4.63D-12 R= 7.96D+00 Trust test= 7.96D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.05648539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54982 0.45018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 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2.61160 0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -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 0.000024 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.113089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973651 7.928268 6.666311 2 9 0 -2.012120 10.806880 2.820638 3 9 0 2.347913 9.408336 -0.072985 4 8 0 1.087453 8.426216 4.446916 5 7 0 1.127619 11.186068 5.097254 6 7 0 2.117650 10.906741 5.974740 7 7 0 2.737460 12.579347 4.591089 8 7 0 -0.487016 7.382622 6.488847 9 7 0 3.761080 4.252809 12.000360 10 6 0 3.055631 11.765411 5.631103 11 6 0 1.519829 12.182348 4.282819 12 6 0 -0.105027 10.428597 5.106129 13 6 0 -0.056474 9.192654 4.168624 14 6 0 -1.346584 8.331820 4.367061 15 6 0 -1.353549 7.107239 3.441432 16 6 0 -1.470727 7.876733 5.798018 17 6 0 -2.190365 7.235994 8.031298 18 6 0 -0.870750 7.018994 7.765151 19 6 0 2.981812 4.724031 11.286736 20 6 0 0.123777 6.437852 8.684455 21 6 0 -0.112272 6.381093 10.061842 22 6 0 0.818484 5.818533 10.917104 23 6 0 2.013413 5.306785 10.403156 24 6 0 2.264250 5.366880 9.030219 25 6 0 1.324752 5.928618 8.182380 26 6 0 0.058015 9.654069 2.719147 27 6 0 1.168243 9.311364 1.951939 28 6 0 1.265848 9.754692 0.644579 29 6 0 0.293956 10.539144 0.050134 30 6 0 -0.818775 10.888943 0.804419 31 6 0 -0.913279 10.444068 2.109441 32 1 0 4.001413 11.812037 6.152062 33 1 0 0.892625 12.581555 3.498823 34 1 0 0.947407 8.008156 5.317032 35 1 0 -2.208156 8.960422 4.132015 36 1 0 -2.740289 7.011954 8.932394 37 1 0 -1.024548 6.795695 10.475512 38 1 0 0.629808 5.780356 11.983598 39 1 0 3.192093 4.971439 8.633563 40 1 0 1.514476 5.970979 7.117138 41 1 0 1.950680 8.702569 2.383669 42 1 0 0.410658 10.865265 -0.976104 43 1 0 -1.614029 11.500589 0.395484 44 1 0 -0.926972 11.085921 4.822158 45 1 0 -0.255361 10.104996 6.135541 46 1 0 -0.463359 6.500801 3.615248 47 1 0 -2.237235 6.493067 3.627217 48 1 0 -1.365167 7.414057 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794041 0.000000 5 N 5.467689 3.896759 5.601859 2.835725 0.000000 6 N 5.938932 5.197435 6.234839 3.090074 1.352097 7 N 7.652181 5.369790 5.653375 4.471220 2.188382 8 N 2.551974 5.244734 7.429534 2.781640 4.360020 9 N 9.344393 12.670951 13.203870 9.034386 10.132032 10 C 7.221327 5.873635 6.212350 4.052931 2.082753 11 C 6.630957 4.062579 5.230095 3.784495 1.345253 12 C 4.112762 3.000595 5.820745 2.422004 1.446810 13 C 4.043147 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847284 15 C 3.701170 3.808733 5.598839 2.951133 5.053196 16 C 1.736481 4.212323 7.169135 2.944774 4.265463 17 C 1.719293 6.319334 9.539100 5.000851 5.934704 18 C 2.540949 6.332379 8.803700 4.101892 5.336259 19 C 8.190421 11.559205 12.303976 8.004868 9.138142 20 C 3.986013 7.618058 9.511220 4.779016 6.035003 21 C 4.702219 8.696669 10.859624 6.095020 7.019419 22 C 6.074579 9.922131 11.662243 6.981095 7.923172 23 C 6.760694 10.195614 11.255405 6.787124 7.968889 24 C 6.291611 9.297303 9.960357 5.634808 7.114991 25 C 4.977281 7.980002 9.017003 4.499777 6.098987 26 C 5.267778 2.371651 3.619395 2.356385 3.024313 27 C 6.426005 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031679 4.679130 29 C 7.827371 3.614604 2.347897 4.942246 5.156251 30 C 6.911647 2.344343 3.604156 4.792339 4.722835 31 C 5.598164 1.358265 4.058460 3.679462 3.693624 32 H 7.999977 6.947756 6.874814 4.781472 3.124604 33 H 6.828920 3.470872 4.994496 4.266576 2.134850 34 H 4.147484 4.777409 5.742317 0.975443 3.190596 35 H 2.841474 2.273225 6.216142 3.353443 4.124632 36 H 2.455447 7.230855 10.617406 6.063931 6.862379 37 H 4.426255 8.698390 11.378496 6.592656 7.268621 38 H 6.772886 10.779869 12.707294 8.000725 8.768767 39 H 7.115427 9.743013 9.808297 5.821770 7.442388 40 H 4.917062 7.367682 8.012985 3.652482 5.605957 41 H 6.571879 4.508087 2.586707 2.253557 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123938 43 H 7.343931 2.553640 4.504883 5.758808 5.451807 44 H 4.190533 2.293794 6.123854 3.357491 2.075345 45 H 3.522635 3.816729 6.768173 2.733661 2.039459 46 H 4.200977 4.644608 5.473580 2.608431 5.165199 47 H 3.440669 4.394341 6.573726 3.932242 5.958819 48 H 4.593700 3.480172 4.883789 3.354582 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412256 6.403489 0.000000 9 N 9.125995 11.192691 7.630127 0.000000 10 C 1.317273 1.358438 5.700431 9.874426 0.000000 11 C 2.201627 1.317294 5.650784 11.289874 2.085760 12 C 2.433804 3.601489 3.366866 10.030831 3.471661 13 C 3.305596 4.410695 2.974057 10.015582 4.294545 14 C 4.606058 5.896702 2.478267 10.049569 5.724233 15 C 5.736121 6.928350 3.180165 10.371232 6.777470 16 C 4.699854 6.424959 1.299644 8.886714 5.969723 17 C 6.021861 8.041760 2.302618 7.750648 7.334645 18 C 5.220219 7.349243 1.381460 6.858762 6.519134 19 C 8.196949 10.324601 6.490040 1.156965 9.031759 20 C 5.593661 7.829747 2.467054 5.385129 6.804528 21 C 6.492953 8.744625 3.729583 4.826003 7.658847 22 C 7.211425 9.455661 4.874441 3.504826 8.265106 23 C 7.140115 9.337800 5.087540 2.591576 8.097688 24 C 6.328309 8.482304 4.253382 3.507619 7.288448 25 C 5.503096 7.689298 2.874837 4.829183 6.600993 26 C 4.050947 4.386439 4.434767 11.359015 4.682196 27 C 4.430522 4.484113 5.200332 11.544807 4.808412 28 C 5.519366 5.071416 6.546351 12.862763 5.666722 29 C 6.209826 5.545576 7.213222 13.940835 6.346479 30 C 5.946018 5.462888 6.687082 13.797190 6.251088 31 C 4.933673 4.903661 5.360349 12.570267 5.468116 32 H 2.097515 2.150111 6.314993 9.560454 1.080776 33 H 3.230457 2.143937 6.154067 12.242229 3.145044 34 H 3.194345 4.962567 1.954997 8.166166 4.319747 35 H 5.088850 6.145445 3.317593 10.940944 6.150015 36 H 6.893233 8.935801 3.344482 7.700201 8.190639 37 H 6.857919 9.068062 4.065332 5.629713 8.050728 38 H 8.037404 10.262439 5.831539 3.484041 9.058680 39 H 6.591781 8.627198 4.893818 3.489341 7.429094 40 H 5.102023 7.179634 2.528529 5.643155 6.177290 41 H 4.216876 4.530026 4.953494 10.749822 4.598668 42 H 7.157497 6.272617 8.286139 14.944515 7.173655 43 H 6.738411 6.140218 7.440220 14.700180 7.020510 44 H 3.260411 3.963809 4.084830 10.963387 4.120343 45 H 2.509948 4.179082 2.754960 9.207389 3.738196 46 H 5.625043 6.938748 3.005950 9.654505 6.645531 47 H 6.629963 7.919561 3.470374 10.540781 7.734831 48 H 6.094975 6.952542 4.187816 11.337950 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801040 2.546401 1.563585 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975879 2.527190 1.506703 2.481804 17 C 7.230702 4.806033 4.827241 3.916559 4.667302 18 C 6.670962 4.391142 4.280520 3.673820 4.351485 19 C 10.335316 8.959383 8.936850 8.923736 9.274903 20 C 7.370386 5.364961 5.292840 4.938519 5.488156 21 C 8.349576 6.398549 6.529779 6.144867 6.774797 22 C 9.219749 7.474824 7.595540 7.342152 7.890764 23 C 9.218217 7.666762 7.632418 7.541542 7.940003 24 C 8.339219 6.828831 6.607376 6.601064 6.881268 25 C 7.372501 5.635370 5.354620 5.240999 5.571267 26 C 3.312728 2.514789 1.525449 2.537096 3.000092 27 C 3.714723 3.580271 2.535294 3.621695 3.665541 28 C 4.381188 4.715812 3.805695 4.765106 4.657536 29 C 4.703032 5.072918 4.347160 5.118546 5.098348 30 C 4.386483 4.384754 3.844005 4.416999 4.641241 31 C 3.696647 3.103812 2.557418 3.121889 3.619734 32 H 3.128812 4.457660 5.221268 6.625648 7.626156 33 H 1.080462 2.866002 3.582467 4.881407 5.917493 34 H 4.338334 2.647760 1.931231 2.503917 3.102245 35 H 4.929648 2.743645 2.164488 1.092105 2.154425 36 H 8.154762 5.767006 5.886580 4.952447 5.664167 37 H 8.592981 6.547806 6.816114 6.306866 7.048657 38 H 10.053837 8.333409 8.555033 8.272106 8.869212 39 H 8.586190 7.286588 6.950361 7.077768 7.223761 40 H 6.827482 5.151438 4.641208 4.617593 4.798694 41 H 3.987640 3.823205 2.730369 3.865650 3.818621 42 H 5.533646 6.119654 5.429922 6.168926 6.062162 43 H 5.039567 5.061268 4.689257 5.087833 5.352306 44 H 2.734936 1.090096 2.183880 2.822810 4.232999 45 H 3.301405 1.089498 2.177311 2.731746 4.177413 46 H 6.054640 4.216481 2.778102 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172934 1.092074 48 H 5.884426 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738905 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718319 3.028602 2.501398 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308125 6.777408 27 C 4.880026 7.248862 6.573119 10.557987 7.394237 28 C 6.129724 8.535389 7.921594 11.895696 8.771850 29 C 6.575767 8.987860 8.559760 12.934502 9.560390 30 C 5.868091 8.212982 7.964358 12.740862 9.099208 31 C 4.528527 6.855003 6.612110 11.494055 7.768916 32 H 6.749540 7.925264 7.022342 8.811600 7.094429 33 H 5.745179 7.656577 7.228633 11.258640 8.076322 34 H 2.469006 4.220081 3.205842 7.110671 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743569 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870416 4.631771 2.672967 3.401105 40 H 3.779340 4.020173 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305176 9.805947 6.940203 42 H 7.639349 10.053368 9.635629 13.953595 10.630647 43 H 6.506938 8.764964 8.657318 13.625816 9.867032 44 H 3.398067 5.168818 5.020385 9.876387 6.134000 45 H 2.560506 3.945796 3.543691 8.122123 4.482036 46 H 2.769921 4.798390 4.201926 8.595222 5.103484 47 H 2.685972 4.466549 4.389348 9.435898 5.581495 48 H 3.436685 5.699902 5.408052 10.257127 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082739 9.042480 7.942109 6.732794 27 C 8.717610 9.627896 9.390103 8.176933 7.091252 28 C 10.097783 11.009916 10.750467 9.516757 8.453446 29 C 10.848443 11.859610 11.726857 10.548759 9.404941 30 C 10.320840 11.430489 11.459386 10.376031 9.145154 31 C 8.966050 10.097995 10.185426 9.152688 7.891682 32 H 7.855185 8.292089 8.021361 7.269220 6.775051 33 H 9.084534 10.038667 10.091989 9.193977 8.147637 34 H 5.126741 6.014306 5.856828 4.743224 3.560489 35 H 6.797684 8.066563 8.396303 7.543763 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078493 8.709044 7.443237 6.458455 42 H 11.925498 12.926106 12.765307 11.566959 10.444322 43 H 11.040969 12.202761 12.315642 11.279277 10.015939 44 H 7.088966 8.242595 8.555222 7.784543 6.554321 45 H 5.413295 6.510780 6.810485 6.097323 4.912070 46 H 6.457257 7.444845 7.323644 6.168269 4.937957 47 H 6.777345 7.933150 8.086323 7.122085 5.809979 48 H 7.837641 8.941641 8.944152 7.835790 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656158 5.649890 6.484470 7.252519 7.258347 33 H 3.142395 3.628080 4.034496 4.052568 3.612982 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759144 4.034348 4.986160 5.041298 4.089312 36 H 7.308606 8.324101 9.605188 10.027077 9.207999 37 H 8.336872 9.153590 10.518974 11.155284 10.503669 38 H 10.057964 10.648573 12.032175 12.851709 12.376191 39 H 8.168830 8.220402 9.508617 10.633616 10.601859 40 H 5.918510 6.160952 7.501488 8.502962 8.335518 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972044 4.902326 4.955991 4.024019 45 H 3.460243 4.489880 5.708542 6.125554 5.417829 46 H 3.319326 3.650751 4.733164 5.439833 5.223301 47 H 4.010573 4.727223 5.639674 5.964327 5.413313 48 H 2.673696 3.195870 3.932199 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124183 4.158894 0.000000 34 H 4.436717 4.949115 4.921875 0.000000 35 H 2.822892 7.125381 4.809198 3.502664 0.000000 36 H 7.853029 8.730498 8.587329 5.259502 5.208006 37 H 9.127658 8.313614 9.264227 5.654076 6.806388 38 H 11.028613 9.041886 10.877351 7.036126 8.933880 39 H 9.453460 7.321654 9.463982 5.025897 8.083230 40 H 7.139997 6.421385 7.561654 2.777056 5.630783 41 H 3.363077 5.298593 4.172479 3.177009 4.518753 42 H 3.383904 8.037453 4.816940 6.932151 6.048098 43 H 2.131886 8.047881 4.133101 6.555889 4.557094 44 H 2.787650 5.156052 2.701679 3.637421 2.575941 45 H 4.093568 4.586327 3.795194 2.552125 3.022841 46 H 4.244907 7.387749 6.231197 2.675527 3.059591 47 H 4.434740 8.578288 6.847058 3.910616 2.518632 48 H 3.076734 7.890723 5.746366 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741498 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829839 10.121397 7.384011 5.482480 42 H 11.088499 12.237675 13.923297 11.611169 9.522238 43 H 9.710569 11.139590 13.116412 11.558311 9.249042 44 H 6.064600 7.097603 9.047586 8.299421 6.114756 45 H 4.854294 5.511666 7.327060 6.669217 4.602820 46 H 5.806697 6.889493 8.470144 6.394119 4.056572 47 H 5.354177 6.961417 8.863239 7.540322 5.150482 48 H 6.693272 8.112032 9.929973 8.103329 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572741 7.183110 6.061511 1.771511 0.000000 46 H 3.491726 6.394760 6.057128 4.763915 4.402880 47 H 4.895605 6.878809 5.992309 4.923310 4.823437 48 H 3.557417 5.140401 4.555960 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990453885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2934 2796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2429 612. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000482 -0.000000508 2 9 0.000000108 0.000000045 -0.000000040 3 9 0.000000619 0.000000858 0.000000376 4 8 0.000000075 0.000000224 0.000000108 5 7 -0.000000152 0.000000040 0.000000503 6 7 -0.000000428 0.000000133 0.000000299 7 7 -0.000000276 0.000000544 0.000000832 8 7 -0.000000011 -0.000000250 -0.000000177 9 7 -0.000000497 -0.000000316 -0.000000099 10 6 -0.000000379 0.000000163 0.000000729 11 6 -0.000000341 0.000000205 0.000000648 12 6 -0.000000132 0.000000071 0.000000199 13 6 0.000000176 0.000000120 -0.000000023 14 6 0.000000150 -0.000000083 -0.000000260 15 6 0.000000474 0.000000043 -0.000000391 16 6 0.000000040 -0.000000252 -0.000000297 17 6 -0.000000185 -0.000000590 -0.000000436 18 6 -0.000000109 -0.000000373 -0.000000428 19 6 -0.000000006 -0.000000579 0.000000220 20 6 -0.000000194 -0.000000408 -0.000000228 21 6 -0.000000394 -0.000000530 -0.000000415 22 6 -0.000000613 -0.000000487 -0.000000163 23 6 -0.000000409 -0.000000319 -0.000000223 24 6 -0.000000084 -0.000000191 -0.000000322 25 6 -0.000000212 -0.000000159 -0.000000178 26 6 0.000000234 0.000000279 0.000000082 27 6 0.000000333 0.000000501 0.000000210 28 6 0.000000544 0.000000628 0.000000240 29 6 0.000000498 0.000000626 0.000000246 30 6 0.000000354 0.000000419 0.000000108 31 6 0.000000256 0.000000209 0.000000083 32 1 -0.000000435 0.000000324 0.000000845 33 1 -0.000000216 0.000000305 0.000000522 34 1 0.000000065 0.000000072 0.000000012 35 1 0.000000136 -0.000000132 -0.000000304 36 1 -0.000000295 -0.000000729 -0.000000576 37 1 -0.000000464 -0.000000721 -0.000000384 38 1 -0.000000539 -0.000000727 -0.000000233 39 1 0.000000005 -0.000000073 -0.000000005 40 1 0.000000058 -0.000000060 -0.000000118 41 1 0.000000384 0.000000518 0.000000223 42 1 0.000000603 0.000000747 0.000000267 43 1 0.000000353 0.000000372 0.000000074 44 1 -0.000000194 -0.000000079 0.000000146 45 1 -0.000000237 -0.000000135 0.000000088 46 1 0.000000450 0.000000126 -0.000000337 47 1 0.000000448 -0.000000075 -0.000000570 48 1 0.000000529 0.000000179 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000058 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -4.55D-13 DEPred=-2.11D-12 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.52009473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 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-0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000022 0.000004 NO Predicted change in Energy=-1.481210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928269 6.666307 2 9 0 -2.012112 10.806885 2.820652 3 9 0 2.347910 9.408348 -0.072989 4 8 0 1.087459 8.426206 4.446910 5 7 0 1.127620 11.186067 5.097247 6 7 0 2.117673 10.906736 5.974706 7 7 0 2.737431 12.579377 4.591074 8 7 0 -0.487015 7.382609 6.488843 9 7 0 3.761065 4.252809 12.000378 10 6 0 3.055635 11.765425 5.631065 11 6 0 1.519798 12.182368 4.282823 12 6 0 -0.105018 10.428582 5.106138 13 6 0 -0.056467 9.192646 4.168624 14 6 0 -1.346578 8.331810 4.367057 15 6 0 -1.353537 7.107230 3.441427 16 6 0 -1.470724 7.876723 5.798014 17 6 0 -2.190363 7.235996 8.031296 18 6 0 -0.870750 7.018988 7.765149 19 6 0 2.981801 4.724030 11.286749 20 6 0 0.123775 6.437847 8.684456 21 6 0 -0.112270 6.381111 10.061845 22 6 0 0.818484 5.818553 10.917111 23 6 0 2.013404 5.306783 10.403165 24 6 0 2.264236 5.366855 9.030226 25 6 0 1.324740 5.928592 8.182383 26 6 0 0.058019 9.654069 2.719150 27 6 0 1.168245 9.311366 1.951937 28 6 0 1.265849 9.754702 0.644580 29 6 0 0.293957 10.539161 0.050142 30 6 0 -0.818771 10.888958 0.804431 31 6 0 -0.913274 10.444075 2.109451 32 1 0 4.001428 11.812053 6.152004 33 1 0 0.892572 12.581580 3.498848 34 1 0 0.947412 8.008139 5.317023 35 1 0 -2.208149 8.960411 4.132009 36 1 0 -2.740288 7.011961 8.932394 37 1 0 -1.024538 6.795731 10.475512 38 1 0 0.629813 5.780393 11.983607 39 1 0 3.192072 4.971398 8.633572 40 1 0 1.514460 5.970935 7.117140 41 1 0 1.950681 8.702565 2.383661 42 1 0 0.410658 10.865288 -0.976094 43 1 0 -1.614025 11.500609 0.395502 44 1 0 -0.926975 11.085899 4.822186 45 1 0 -0.255331 10.104971 6.135549 46 1 0 -0.463350 6.500791 3.615247 47 1 0 -2.237226 6.493059 3.627205 48 1 0 -1.365149 7.414050 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654701 4.233165 4.794041 0.000000 5 N 5.467685 3.896740 5.601851 2.835733 0.000000 6 N 5.938948 5.197418 6.234806 3.090070 1.352097 7 N 7.652176 5.369756 5.653374 4.471244 2.188382 8 N 2.551974 5.244731 7.429540 2.781645 4.360031 9 N 9.344392 12.670945 13.203893 9.034395 10.132044 10 C 7.221338 5.873609 6.212320 4.052940 2.082753 11 C 6.630942 4.062547 5.230110 3.784520 1.345254 12 C 4.112751 3.000594 5.820747 2.422002 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993376 5.875558 2.437175 3.847286 15 C 3.701177 3.808744 5.598838 2.951128 5.053196 16 C 1.736481 4.212319 7.169137 2.944777 4.265468 17 C 1.719293 6.319322 9.539103 5.000854 5.934704 18 C 2.540948 6.332371 8.803705 4.101896 5.336265 19 C 8.190420 11.559200 12.303996 8.004876 9.138153 20 C 3.986013 7.618051 9.511230 4.779022 6.035011 21 C 4.702217 8.696652 10.859628 6.095019 7.019412 22 C 6.074577 9.922116 11.662251 6.981096 7.923168 23 C 6.760693 10.195607 11.255423 6.787131 7.968899 24 C 6.291611 9.297305 9.960381 5.634822 7.115015 25 C 4.977280 7.980005 9.017025 4.499792 6.099013 26 C 5.267773 2.371651 3.619395 2.356385 3.024304 27 C 6.426002 3.620209 2.345494 2.648571 3.661848 28 C 7.587514 4.072764 1.343772 4.031680 4.679120 29 C 7.827364 3.614604 2.347897 4.942246 5.156235 30 C 6.911639 2.344343 3.604157 4.792339 4.722815 31 C 5.598156 1.358265 4.058460 3.679462 3.693606 32 H 7.999997 6.947729 6.874770 4.781477 3.124603 33 H 6.828890 3.470833 4.994541 4.266607 2.134850 34 H 4.147487 4.777409 5.742318 0.975443 3.190612 35 H 2.841473 2.273225 6.216135 3.353442 4.124632 36 H 2.455448 7.230842 10.617408 6.063934 6.862377 37 H 4.426252 8.698364 11.378491 6.592649 7.268601 38 H 6.772884 10.779848 12.707298 8.000722 8.768755 39 H 7.115427 9.743022 9.808331 5.821789 7.442423 40 H 4.917062 7.367694 8.013015 3.652507 5.605997 41 H 6.571879 4.508087 2.586707 2.253558 3.769451 42 H 8.859226 4.504276 2.586739 5.984660 6.123921 43 H 7.343921 2.553641 4.504882 5.758809 5.451786 44 H 4.190498 2.293798 6.123871 3.357491 2.075344 45 H 3.522637 3.816740 6.768168 2.733650 2.039459 46 H 4.200982 4.644620 5.473588 2.608428 5.165203 47 H 3.440681 4.394349 6.573723 3.932239 5.958820 48 H 4.593707 3.480188 4.883781 3.354572 5.267655 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403513 0.000000 9 N 9.126018 11.192737 7.630128 0.000000 10 C 1.317273 1.358438 5.700458 9.874471 0.000000 11 C 2.201627 1.317294 5.650797 11.289900 2.085759 12 C 2.433803 3.601489 3.366860 10.030819 3.471660 13 C 3.305590 4.410701 2.974058 10.015584 4.294544 14 C 4.606063 5.896705 2.478267 10.049570 5.724238 15 C 5.736119 6.928355 3.180163 10.371235 6.777470 16 C 4.699871 6.424969 1.299645 8.886715 5.969740 17 C 6.021883 8.041766 2.302619 7.750647 7.334667 18 C 5.220243 7.349262 1.381459 6.858763 6.519162 19 C 8.196973 10.324643 6.490041 1.156965 9.031803 20 C 5.593687 7.829774 2.467054 5.385129 6.804563 21 C 6.492968 8.744634 3.729581 4.826003 7.658868 22 C 7.211440 9.455678 4.874440 3.504826 8.265133 23 C 7.140139 9.337839 5.087541 2.591577 8.097730 24 C 6.328346 8.482361 4.253384 3.507620 7.288505 25 C 5.503135 7.689352 2.874839 4.829184 6.601048 26 C 4.050926 4.386431 4.434769 11.359021 4.682177 27 C 4.430496 4.484115 5.200337 11.544821 4.808392 28 C 5.519333 5.071406 6.546355 12.862780 5.666690 29 C 6.209792 5.545549 7.213225 13.940847 6.346439 30 C 5.945987 5.462852 6.687083 13.797195 6.251049 31 C 4.933649 4.903633 5.360349 12.570269 5.468086 32 H 2.097514 2.150111 6.315026 9.560514 1.080776 33 H 3.230456 2.143937 6.154074 12.242250 3.145043 34 H 3.194358 4.962599 1.955002 8.166173 4.319771 35 H 5.088856 6.145439 3.317594 10.940945 6.150016 36 H 6.893256 8.935803 3.344482 7.700198 8.190660 37 H 6.857923 9.068053 4.065328 5.629713 8.050735 38 H 8.037413 10.262445 5.831538 3.484041 9.058698 39 H 6.591824 8.627273 4.893821 3.489342 7.429164 40 H 5.102073 7.179705 2.528534 5.643156 6.177358 41 H 4.216855 4.530046 4.953500 10.749841 4.598659 42 H 7.157461 6.272586 8.286142 14.944528 7.173611 43 H 6.738381 6.140174 7.440220 14.700182 7.020468 44 H 3.260412 3.963806 4.084809 10.963362 4.120343 45 H 2.509949 4.179080 2.754950 9.207359 3.738196 46 H 5.625041 6.938764 3.005947 9.654508 6.645536 47 H 6.629967 7.919566 3.470376 10.540790 7.734835 48 H 6.094962 6.952539 4.187813 11.337953 6.996767 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456886 2.975874 2.527189 1.506703 2.481805 17 C 7.230695 4.806019 4.827238 3.916559 4.667307 18 C 6.670967 4.391129 4.280519 3.673819 4.351487 19 C 10.335339 8.959371 8.936851 8.923737 9.274906 20 C 7.370398 5.364948 5.292839 4.938519 5.488158 21 C 8.349570 6.398524 6.529770 6.144864 6.774801 22 C 9.219749 7.474800 7.595534 7.342150 7.890768 23 C 9.218237 7.666749 7.632418 7.541543 7.940006 24 C 8.339259 6.828830 6.607384 6.601067 6.881269 25 C 7.372538 5.635371 5.354628 5.241003 5.571267 26 C 3.312728 2.514789 1.525448 2.537096 3.000094 27 C 3.714737 3.580273 2.535294 3.621693 3.665540 28 C 4.381194 4.715813 3.805695 4.765105 4.657537 29 C 4.703021 5.072919 4.347159 5.118545 5.098354 30 C 4.386459 4.384754 3.844005 4.416999 4.641249 31 C 3.696627 3.103812 2.557417 3.121890 3.619741 32 H 3.128811 4.457660 5.221265 6.625654 7.626156 33 H 1.080463 2.866002 3.582478 4.881405 5.917501 34 H 4.338362 2.647759 1.931231 2.503915 3.102236 35 H 4.929639 2.743650 2.164488 1.092104 2.154425 36 H 8.154750 5.766990 5.886577 4.952447 5.664174 37 H 8.592957 6.547771 6.816099 6.306859 7.048661 38 H 10.053826 8.333379 8.555022 8.272103 8.869217 39 H 8.586245 7.286595 6.950375 7.077773 7.223760 40 H 6.827538 5.151451 4.641226 4.617599 4.798691 41 H 3.987668 3.823207 2.730369 3.865648 3.818615 42 H 5.533633 6.119655 5.429922 6.168926 6.062168 43 H 5.039534 5.061268 4.689257 5.087835 5.352317 44 H 2.734933 1.090096 2.183881 2.822803 4.232997 45 H 3.301402 1.089498 2.177311 2.731755 4.177417 46 H 6.054655 4.216480 2.778104 2.167474 1.091062 47 H 6.849329 4.714011 3.512352 2.172934 1.092074 48 H 5.884426 4.246135 2.832745 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028602 2.501398 3.717470 1.398620 22 C 5.973416 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198008 4.267214 1.434613 2.793558 24 C 5.540448 4.933052 3.762725 2.453573 2.418297 25 C 4.158731 3.753410 2.486609 3.719397 1.397761 26 C 3.869808 6.254694 5.767874 10.308130 6.777410 27 C 4.880027 7.248863 6.573122 10.558000 7.394244 28 C 6.129724 8.535389 7.921597 11.895711 8.771857 29 C 6.575767 8.987857 8.559761 12.934512 9.560393 30 C 5.868089 8.212976 7.964356 12.740866 9.099207 31 C 4.528525 6.854996 6.612106 11.494056 7.768913 32 H 6.749561 7.925296 7.022381 8.811658 7.094476 33 H 5.745172 7.656555 7.228627 11.258658 8.076325 34 H 2.469009 4.220085 3.205847 7.110678 3.805759 35 H 2.119846 4.263609 4.330989 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821474 2.743570 2.723887 4.582664 2.157449 38 H 6.860642 5.068820 4.645556 2.670836 3.401870 39 H 6.182473 5.870414 4.631772 2.672967 3.401105 40 H 3.779344 4.020171 2.684689 4.592767 2.146740 41 H 4.903655 7.155058 6.305182 9.805964 6.940213 42 H 7.639349 10.053365 9.635629 13.953607 10.630652 43 H 6.506936 8.764955 8.657314 13.625818 9.867029 44 H 3.398046 5.168781 5.020355 9.876361 6.133970 45 H 2.560508 3.945786 3.543674 8.122094 4.482013 46 H 2.769921 4.798394 4.201927 8.595225 5.103485 47 H 2.685975 4.466561 4.389355 9.435906 5.581501 48 H 3.436685 5.699907 5.408053 10.257129 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040922 9.082734 9.042484 7.942121 6.732806 27 C 8.717610 9.627898 9.390114 8.176952 7.091270 28 C 10.097783 11.009919 10.750480 9.516777 8.453465 29 C 10.848438 11.859608 11.726865 10.548775 9.404956 30 C 10.320830 11.430482 11.459388 10.376042 9.145165 31 C 8.966039 10.097986 10.185426 9.152697 7.891691 32 H 7.855221 8.292130 8.021418 7.269290 6.775117 33 H 9.084517 10.038658 10.092003 9.194012 8.147669 34 H 5.126742 6.014308 5.856834 4.743235 3.560502 35 H 6.797680 8.066561 8.396304 7.543766 6.170799 36 H 2.929183 4.245961 5.260075 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400708 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282477 9.078501 8.709059 7.443259 6.458475 42 H 11.925493 12.926105 12.765316 11.566977 10.444338 43 H 11.040956 12.202751 12.315642 11.279287 10.015948 44 H 7.088921 8.242553 8.555194 7.784530 6.554309 45 H 5.413261 6.510745 6.810456 6.097304 4.912056 46 H 6.457260 7.444848 7.323646 6.168268 4.937955 47 H 6.777356 7.933161 8.086330 7.122088 5.809980 48 H 7.837643 8.941644 8.944153 7.835789 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656135 5.649861 6.484429 7.252470 7.258303 33 H 3.142408 3.628117 4.034529 4.052579 3.612969 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759140 4.034342 4.986153 5.041292 4.089308 36 H 7.308601 8.324101 9.605187 10.027072 9.207991 37 H 8.336857 9.153581 10.518965 11.155270 10.503649 38 H 10.057956 10.648572 12.032174 12.851703 12.376178 39 H 8.168849 8.220429 9.508646 10.633642 10.601879 40 H 5.918531 6.160979 7.501515 8.502986 8.335538 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728207 3.972058 4.902342 4.956007 4.024033 45 H 3.460244 4.489876 5.708540 6.125555 5.417834 46 H 3.319334 3.650758 4.733174 5.439846 5.223315 47 H 4.010574 4.727220 5.639673 5.964329 5.413317 48 H 2.673696 3.195862 3.932195 4.244268 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509063 0.000000 33 H 3.124169 4.158893 0.000000 34 H 4.436717 4.949138 4.921903 0.000000 35 H 2.822889 7.125384 4.809182 3.502664 0.000000 36 H 7.853020 8.730532 8.587301 5.259507 5.208006 37 H 9.127638 8.313636 9.264189 5.654072 6.806380 38 H 11.028599 9.041919 10.877330 7.036125 8.933876 39 H 9.453476 7.321735 9.464035 5.025912 8.083235 40 H 7.140015 6.421460 7.561706 2.777078 5.630789 41 H 3.363076 5.298574 4.172528 3.177009 4.518747 42 H 3.383904 8.037398 4.816950 6.932152 6.048092 43 H 2.131886 8.047834 4.133072 6.555889 4.557090 44 H 2.787661 5.156053 2.701673 3.637417 2.575937 45 H 4.093574 4.586327 3.795190 2.552114 3.022862 46 H 4.244920 7.387753 6.231218 2.675517 3.059591 47 H 4.434744 8.578293 6.847058 3.910610 2.518630 48 H 3.076744 7.890709 5.746373 3.774052 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317707 0.000000 38 H 4.710015 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472454 0.000000 41 H 8.230992 8.829836 10.121400 7.384041 5.482510 42 H 11.088494 12.237662 13.923291 11.611197 9.522263 43 H 9.710559 11.139568 13.116396 11.558329 9.249060 44 H 6.064560 7.097546 9.047538 8.299419 6.114759 45 H 4.854283 5.511626 7.327020 6.669204 4.602818 46 H 5.806702 6.889496 8.470149 6.394117 4.056566 47 H 5.354190 6.961431 8.863253 7.540321 5.150476 48 H 6.693279 8.112034 9.929976 8.103328 5.716677 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461792 5.954660 4.498839 0.000000 45 H 4.572734 7.183112 6.061518 1.771511 0.000000 46 H 3.491727 6.394774 6.057144 4.763913 4.402876 47 H 4.895599 6.878811 5.992316 4.923304 4.823444 48 H 3.557402 5.140405 4.555975 4.423724 4.740260 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989575897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 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 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1411 183. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000000585 -0.000000499 2 9 0.000000051 0.000000049 -0.000000009 3 9 0.000000654 0.000000840 0.000000361 4 8 0.000000267 -0.000000018 0.000000136 5 7 -0.000000436 -0.000000005 0.000000411 6 7 -0.000000283 0.000000259 0.000000382 7 7 -0.000000087 0.000000034 0.000000769 8 7 -0.000000091 -0.000000099 -0.000000439 9 7 -0.000000396 -0.000000342 -0.000000082 10 6 -0.000000234 0.000000573 0.000000886 11 6 -0.000000459 0.000000278 0.000000683 12 6 -0.000000028 -0.000000018 0.000000097 13 6 -0.000000089 0.000000187 0.000000183 14 6 0.000000156 0.000000011 -0.000000274 15 6 0.000000324 0.000000022 -0.000000377 16 6 0.000000275 -0.000000259 -0.000000193 17 6 -0.000000345 -0.000000442 -0.000000439 18 6 -0.000000183 -0.000000407 -0.000000430 19 6 -0.000000570 -0.000000325 -0.000000195 20 6 -0.000000200 -0.000000412 -0.000000233 21 6 -0.000000335 -0.000000652 -0.000000067 22 6 -0.000000308 -0.000000608 -0.000000349 23 6 -0.000000260 -0.000000380 -0.000000119 24 6 -0.000000159 -0.000000210 0.000000107 25 6 0.000000107 -0.000000248 -0.000000208 26 6 0.000000216 0.000000264 0.000000133 27 6 0.000000462 0.000000468 0.000000181 28 6 0.000000409 0.000000721 0.000000274 29 6 0.000000502 0.000000570 0.000000213 30 6 0.000000400 0.000000368 0.000000100 31 6 0.000000253 0.000000294 -0.000000022 32 1 -0.000000461 0.000000331 0.000000882 33 1 -0.000000192 0.000000331 0.000000455 34 1 0.000000129 0.000000200 -0.000000013 35 1 0.000000091 -0.000000098 -0.000000273 36 1 -0.000000291 -0.000000742 -0.000000602 37 1 -0.000000470 -0.000000729 -0.000000372 38 1 -0.000000578 -0.000000708 -0.000000317 39 1 -0.000000040 -0.000000038 -0.000000048 40 1 0.000000070 -0.000000065 -0.000000164 41 1 0.000000402 0.000000553 0.000000263 42 1 0.000000590 0.000000736 0.000000309 43 1 0.000000331 0.000000358 0.000000095 44 1 -0.000000163 -0.000000044 0.000000009 45 1 -0.000000374 -0.000000203 0.000000082 46 1 0.000000501 0.000000117 -0.000000336 47 1 0.000000486 -0.000000066 -0.000000574 48 1 0.000000536 0.000000137 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000370 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 0.000000075 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= 2.64D-11 DEPred=-1.48D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-9.13580260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 -0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A60 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A61 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 -0.00000 -0.00000 2.07428 A74 2.13897 0.00000 0.00000 0.00000 0.00000 2.13897 A75 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A76 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A77 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11403 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11261 D5 1.22823 -0.00000 0.00000 -0.00000 -0.00000 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97946 -0.00000 0.00000 -0.00001 -0.00001 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00001 0.00001 -3.11110 D13 0.03752 -0.00000 0.00000 0.00000 0.00000 0.03752 D14 -1.57936 -0.00000 0.00000 -0.00001 -0.00001 -1.57937 D15 2.56106 -0.00000 0.00000 -0.00001 -0.00001 2.56105 D16 0.51957 -0.00000 0.00000 -0.00001 -0.00001 0.51957 D17 1.52509 -0.00000 0.00000 -0.00001 -0.00001 1.52507 D18 -0.61768 -0.00000 0.00000 -0.00001 -0.00001 -0.61769 D19 -2.65916 -0.00000 0.00000 -0.00001 -0.00001 -2.65918 D20 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00165 D23 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D25 3.13718 -0.00000 0.00000 -0.00000 -0.00000 3.13718 D26 -0.00631 0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12037 D28 0.01213 -0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14010 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D102 0.01309 -0.00000 0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 0.00000 0.00000 3.12418 D107 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.339782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928274 6.666314 2 9 0 -2.012122 10.806877 2.820633 3 9 0 2.347912 9.408331 -0.072986 4 8 0 1.087453 8.426221 4.446918 5 7 0 1.127619 11.186071 5.097255 6 7 0 2.117646 10.906742 5.974744 7 7 0 2.737466 12.579345 4.591095 8 7 0 -0.487016 7.382627 6.488848 9 7 0 3.761080 4.252800 12.000355 10 6 0 3.055630 11.765411 5.631112 11 6 0 1.519834 12.182350 4.282821 12 6 0 -0.105029 10.428603 5.106125 13 6 0 -0.056474 9.192657 4.168623 14 6 0 -1.346585 8.331824 4.367062 15 6 0 -1.353549 7.107240 3.441436 16 6 0 -1.470726 7.876738 5.798021 17 6 0 -2.190363 7.236000 8.031300 18 6 0 -0.870749 7.018998 7.765153 19 6 0 2.981812 4.724024 11.286732 20 6 0 0.123778 6.437854 8.684455 21 6 0 -0.112275 6.381084 10.061842 22 6 0 0.818482 5.818522 10.917102 23 6 0 2.013414 5.306781 10.403153 24 6 0 2.264254 5.366887 9.030218 25 6 0 1.324756 5.928628 8.182380 26 6 0 0.058014 9.654068 2.719145 27 6 0 1.168243 9.311363 1.951939 28 6 0 1.265848 9.754687 0.644577 29 6 0 0.293954 10.539136 0.050129 30 6 0 -0.818777 10.888935 0.804414 31 6 0 -0.913281 10.444064 2.109438 32 1 0 4.001410 11.812035 6.152075 33 1 0 0.892635 12.581558 3.498823 34 1 0 0.947408 8.008164 5.317036 35 1 0 -2.208157 8.960425 4.132017 36 1 0 -2.740288 7.011959 8.932397 37 1 0 -1.024552 6.795680 10.475512 38 1 0 0.629803 5.780337 11.983595 39 1 0 3.192099 4.971452 8.633562 40 1 0 1.514483 5.970995 7.117139 41 1 0 1.950682 8.702571 2.383671 42 1 0 0.410655 10.865253 -0.976109 43 1 0 -1.614033 11.500578 0.395477 44 1 0 -0.926971 11.085928 4.822146 45 1 0 -0.255371 10.105004 6.135536 46 1 0 -0.463359 6.500804 3.615252 47 1 0 -2.237235 6.493068 3.627223 48 1 0 -1.365169 7.414056 2.394260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654699 4.233165 4.794041 0.000000 5 N 5.467687 3.896764 5.601863 2.835723 0.000000 6 N 5.938926 5.197439 6.234846 3.090071 1.352097 7 N 7.652179 5.369801 5.653382 4.471216 2.188382 8 N 2.551974 5.244734 7.429533 2.781640 4.360019 9 N 9.344393 12.670954 13.203867 9.034386 10.132036 10 C 7.221321 5.873644 6.212361 4.052928 2.082754 11 C 6.630958 4.062590 5.230101 3.784493 1.345253 12 C 4.112763 3.000594 5.820745 2.422004 1.446810 13 C 4.043147 2.871818 4.880455 1.404793 2.497625 14 C 2.845479 2.993371 5.875560 2.437176 3.847284 15 C 3.701170 3.808730 5.598840 2.951135 5.053197 16 C 1.736481 4.212322 7.169135 2.944774 4.265461 17 C 1.719293 6.319334 9.539100 5.000850 5.934702 18 C 2.540949 6.332380 8.803699 4.101892 5.336258 19 C 8.190422 11.559209 12.303973 8.004868 9.138146 20 C 3.986014 7.618060 9.511219 4.779016 6.035003 21 C 4.702220 8.696675 10.859626 6.095023 7.019427 22 C 6.074579 9.922138 11.662244 6.981098 7.923179 23 C 6.760694 10.195617 11.255403 6.787124 7.968892 24 C 6.291612 9.297302 9.960351 5.634805 7.114987 25 C 4.977281 7.980000 9.016998 4.499773 6.098981 26 C 5.267778 2.371651 3.619395 2.356385 3.024317 27 C 6.426005 3.620209 2.345494 2.648570 3.661857 28 C 7.587518 4.072764 1.343772 4.031680 4.679135 29 C 7.827370 3.614604 2.347897 4.942246 5.156258 30 C 6.911647 2.344343 3.604156 4.792339 4.722842 31 C 5.598164 1.358265 4.058460 3.679462 3.693629 32 H 7.999969 6.947764 6.874826 4.781469 3.124604 33 H 6.828925 3.470885 4.994499 4.266576 2.134850 34 H 4.147485 4.777409 5.742318 0.975443 3.190591 35 H 2.841474 2.273223 6.216143 3.353443 4.124632 36 H 2.455447 7.230856 10.617406 6.063931 6.862378 37 H 4.426256 8.698400 11.378501 6.592661 7.268633 38 H 6.772886 10.779877 12.707297 8.000729 8.768778 39 H 7.115428 9.743010 9.808288 5.821765 7.442381 40 H 4.917063 7.367676 8.012976 3.652474 5.605944 41 H 6.571880 4.508087 2.586707 2.253557 3.769449 42 H 8.859232 4.504276 2.586739 5.984660 6.123945 43 H 7.343931 2.553640 4.504883 5.758808 5.451815 44 H 4.190541 2.293791 6.123848 3.357491 2.075344 45 H 3.522630 3.816724 6.768175 2.733665 2.039460 46 H 4.200977 4.644604 5.473579 2.608432 5.165198 47 H 3.440667 4.394338 6.573727 3.932243 5.958819 48 H 4.593699 3.480169 4.883791 3.354584 5.267663 6 7 8 9 10 6 N 0.000000 7 N 2.257490 0.000000 8 N 4.412250 6.403485 0.000000 9 N 9.125996 11.192688 7.630127 0.000000 10 C 1.317273 1.358438 5.700425 9.874423 0.000000 11 C 2.201626 1.317294 5.650783 11.289875 2.085760 12 C 2.433804 3.601489 3.366869 10.030840 3.471661 13 C 3.305595 4.410696 2.974058 10.015584 4.294546 14 C 4.606055 5.896702 2.478267 10.049569 5.724232 15 C 5.736119 6.928351 3.180163 10.371227 6.777470 16 C 4.699848 6.424956 1.299644 8.886714 5.969718 17 C 6.021853 8.041757 2.302618 7.750649 7.334638 18 C 5.220213 7.349239 1.381460 6.858763 6.519127 19 C 8.196951 10.324598 6.490041 1.156965 9.031756 20 C 5.593657 7.829743 2.467054 5.385129 6.804522 21 C 6.492957 8.744628 3.729585 4.826003 7.658848 22 C 7.211429 9.455665 4.874442 3.504826 8.265108 23 C 7.140114 9.337797 5.087540 2.591577 8.097684 24 C 6.328302 8.482293 4.253382 3.507619 7.288436 25 C 5.503086 7.689286 2.874836 4.829183 6.600979 26 C 4.050951 4.386445 4.434767 11.359016 4.682202 27 C 4.430527 4.484118 5.200332 11.544805 4.808419 28 C 5.519373 5.071425 6.546350 12.862762 5.666733 29 C 6.209835 5.545590 7.213221 13.940835 6.346493 30 C 5.946026 5.462903 6.687081 13.797191 6.251101 31 C 4.933679 4.903672 5.360349 12.570269 5.468126 32 H 2.097515 2.150112 6.314985 9.560448 1.080776 33 H 3.230457 2.143937 6.154069 12.242232 3.145044 34 H 3.194337 4.962559 1.954997 8.166166 4.319739 35 H 5.088848 6.145447 3.317593 10.940945 6.150015 36 H 6.893226 8.935797 3.344482 7.700203 8.190631 37 H 6.857926 9.068072 4.065334 5.629713 8.050734 38 H 8.037413 10.262447 5.831541 3.484042 9.058686 39 H 6.591770 8.627182 4.893817 3.489340 7.429078 40 H 5.102006 7.179615 2.528527 5.643155 6.177270 41 H 4.216878 4.530025 4.953494 10.749820 4.598671 42 H 7.157507 6.272632 8.286138 14.944514 7.173670 43 H 6.738420 6.140235 7.440219 14.700181 7.020525 44 H 3.260412 3.963808 4.084837 10.963400 4.120344 45 H 2.509950 4.179083 2.754964 9.207404 3.738198 46 H 5.625041 6.938747 3.005948 9.654499 6.645530 47 H 6.629960 7.919562 3.470372 10.540774 7.734830 48 H 6.094975 6.952547 4.187815 11.337946 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892453 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975880 2.527190 1.506703 2.481803 17 C 7.230701 4.806036 4.827242 3.916559 4.667300 18 C 6.670962 4.391146 4.280521 3.673819 4.351483 19 C 10.335317 8.959393 8.936853 8.923736 9.274899 20 C 7.370386 5.364967 5.292841 4.938519 5.488153 21 C 8.349583 6.398561 6.529784 6.144869 6.774794 22 C 9.219755 7.474836 7.595545 7.342154 7.890760 23 C 9.218217 7.666770 7.632420 7.541542 7.940000 24 C 8.339213 6.828834 6.607375 6.601062 6.881265 25 C 7.372493 5.635371 5.354617 5.240998 5.571265 26 C 3.312735 2.514788 1.525449 2.537096 3.000091 27 C 3.714727 3.580271 2.535294 3.621696 3.665542 28 C 4.381196 4.715811 3.805695 4.765106 4.657535 29 C 4.703043 5.072918 4.347159 5.118545 5.098346 30 C 4.386496 4.384753 3.844005 4.416997 4.641238 31 C 3.696658 3.103811 2.557417 3.121888 3.619731 32 H 3.128812 4.457661 5.221269 6.625646 7.626156 33 H 1.080463 2.866002 3.582470 4.881412 5.917499 34 H 4.338329 2.647760 1.931231 2.503919 3.102248 35 H 4.929651 2.743644 2.164489 1.092105 2.154425 36 H 8.154761 5.767009 5.886581 4.952447 5.664165 37 H 8.592994 6.547822 6.816122 6.306869 7.048655 38 H 10.053848 8.333424 8.555039 8.272108 8.869208 39 H 8.586179 7.286588 6.950358 7.077765 7.223758 40 H 6.827468 5.151433 4.641202 4.617590 4.798693 41 H 3.987639 3.823204 2.730369 3.865651 3.818624 42 H 5.533658 6.119654 5.429922 6.168925 6.062160 43 H 5.039582 5.061268 4.689256 5.087831 5.352303 44 H 2.734935 1.090096 2.183880 2.822812 4.233000 45 H 3.301405 1.089498 2.177311 2.731742 4.177411 46 H 6.054641 4.216481 2.778102 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028602 2.501399 3.717470 1.398620 22 C 5.973418 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540445 4.933056 3.762726 2.453573 2.418297 25 C 4.158729 3.753413 2.486609 3.719396 1.397762 26 C 3.869809 6.254698 5.767875 10.308126 6.777409 27 C 4.880026 7.248863 6.573118 10.557986 7.394237 28 C 6.129723 8.535389 7.921593 11.895695 8.771849 29 C 6.575767 8.987860 8.559760 12.934502 9.560390 30 C 5.868090 8.212982 7.964359 12.740864 9.099208 31 C 4.528527 6.855004 6.612111 11.494057 7.768917 32 H 6.749533 7.925254 7.022333 8.811593 7.094420 33 H 5.745182 7.656580 7.228635 11.258643 8.076325 34 H 2.469007 4.220081 3.205842 7.110672 3.805753 35 H 2.119846 4.263610 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204016 6.596967 2.931544 37 H 4.821482 2.743569 2.723890 4.582663 2.157450 38 H 6.860646 5.068820 4.645557 2.670836 3.401870 39 H 6.182469 5.870417 4.631772 2.672967 3.401105 40 H 3.779339 4.020176 2.684690 4.592766 2.146741 41 H 4.903653 7.155054 6.305175 9.805945 6.940202 42 H 7.639349 10.053367 9.635628 13.953595 10.630647 43 H 6.506937 8.764964 8.657318 13.625818 9.867032 44 H 3.398073 5.168828 5.020396 9.876400 6.134011 45 H 2.560503 3.945796 3.543695 8.122138 4.482046 46 H 2.769921 4.798389 4.201924 8.595217 5.103480 47 H 2.685971 4.466547 4.389345 9.435892 5.581490 48 H 3.436685 5.699901 5.408051 10.257123 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082743 9.042481 7.942106 6.732790 27 C 8.717613 9.627898 9.390102 8.176929 7.091247 28 C 10.097786 11.009918 10.750466 9.516752 8.453441 29 C 10.848447 11.859613 11.726857 10.548755 9.404936 30 C 10.320845 11.430493 11.459387 10.376028 9.145150 31 C 8.966055 10.098000 10.185428 9.152686 7.891679 32 H 7.855183 8.292087 8.021354 7.269205 6.775035 33 H 9.084544 10.038676 10.091992 9.193974 8.147633 34 H 5.126744 6.014308 5.856828 4.743222 3.560486 35 H 6.797687 8.066566 8.396304 7.543762 6.170795 36 H 2.929181 4.245962 5.260080 5.268897 4.273256 37 H 1.084096 2.132279 3.383976 3.866080 3.395510 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078495 8.709043 7.443232 6.458450 42 H 11.925501 12.926109 12.765306 11.566954 10.444317 43 H 11.040974 12.202766 12.315644 11.279275 10.015936 44 H 7.088984 8.242613 8.555235 7.784550 6.554326 45 H 5.413311 6.510796 6.810498 6.097332 4.912076 46 H 6.457252 7.444839 7.323639 6.168265 4.937954 47 H 6.777338 7.933143 8.086317 7.122081 5.809976 48 H 7.837639 8.941638 8.944149 7.835787 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656165 5.649897 6.484483 7.252534 7.258361 33 H 3.142401 3.628083 4.034502 4.052579 3.612996 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759144 4.034350 4.986160 5.041299 4.089312 36 H 7.308606 8.324101 9.605188 10.027077 9.207999 37 H 8.336879 9.153596 10.518980 11.155291 10.503677 38 H 10.057970 10.648577 12.032180 12.851715 12.376198 39 H 8.168825 8.220396 9.508609 10.633610 10.601853 40 H 5.918502 6.160944 7.501480 8.502953 8.335511 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728192 3.972039 4.902319 4.955984 4.024013 45 H 3.460242 4.489881 5.708542 6.125553 5.417826 46 H 3.319324 3.650751 4.733162 5.439830 5.223297 47 H 4.010573 4.727224 5.639674 5.964326 5.413310 48 H 2.673697 3.195872 3.932199 4.244262 3.860174 31 32 33 34 35 31 C 0.000000 32 H 6.509105 0.000000 33 H 3.124196 4.158894 0.000000 34 H 4.436717 4.949106 4.921872 0.000000 35 H 2.822892 7.125380 4.809205 3.502665 0.000000 36 H 7.853029 8.730487 8.587333 5.259502 5.208006 37 H 9.127666 8.313617 9.264242 5.654081 6.806392 38 H 11.028620 9.041888 10.877365 7.036129 8.933883 39 H 9.453456 7.321634 9.463973 5.025893 8.083228 40 H 7.139990 6.421362 7.561643 2.777049 5.630780 41 H 3.363077 5.298596 4.172477 3.177009 4.518754 42 H 3.383904 8.037470 4.816951 6.932152 6.048098 43 H 2.131886 8.047896 4.133117 6.555889 4.557093 44 H 2.787645 5.156053 2.701677 3.637423 2.575943 45 H 4.093565 4.586329 3.795193 2.552129 3.022834 46 H 4.244904 7.387747 6.231200 2.675531 3.059592 47 H 4.434738 8.578286 6.847064 3.910619 2.518633 48 H 3.076732 7.890726 5.746374 3.774069 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317699 0.000000 38 H 4.710013 2.458074 0.000000 39 H 6.280620 4.949822 4.294459 0.000000 40 H 4.741502 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829844 10.121399 7.384003 5.482472 42 H 11.088498 12.237682 13.923302 11.611162 9.522229 43 H 9.710569 11.139599 13.116419 11.558306 9.249035 44 H 6.064610 7.097626 9.047608 8.299424 6.114755 45 H 4.854294 5.511684 7.327079 6.669224 4.602821 46 H 5.806695 6.889489 8.470138 6.394116 4.056571 47 H 5.354174 6.961410 8.863230 7.540319 5.150482 48 H 6.693270 8.112031 9.929970 8.103326 5.716678 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461775 5.954637 4.498821 0.000000 45 H 4.572743 7.183109 6.061507 1.771511 0.000000 46 H 3.491728 6.394757 6.057124 4.763916 4.402880 47 H 4.895608 6.878807 5.992306 4.923312 4.823433 48 H 3.557421 5.140399 4.555956 4.423719 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307471 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988232711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000021 -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 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3114 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3249 488. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000002 -0.000000396 -0.000000524 2 9 0.000000134 0.000000055 -0.000000111 3 9 0.000000598 0.000000877 0.000000396 4 8 -0.000000033 0.000000415 -0.000000034 5 7 0.000000117 0.000000308 0.000000388 6 7 -0.000000279 -0.000000234 0.000000888 7 7 -0.000000961 0.000000844 0.000001003 8 7 0.000000078 -0.000000374 0.000000036 9 7 -0.000000272 -0.000000494 0.000000175 10 6 -0.000000625 -0.000000113 0.000000212 11 6 0.000000275 0.000000470 0.000000258 12 6 -0.000000404 -0.000000038 0.000000299 13 6 0.000000270 -0.000000010 -0.000000170 14 6 0.000000162 -0.000000130 -0.000000209 15 6 0.000000562 0.000000074 -0.000000388 16 6 -0.000000195 -0.000000238 -0.000000498 17 6 -0.000000011 -0.000000737 -0.000000505 18 6 -0.000000114 -0.000000351 -0.000000227 19 6 -0.000000548 -0.000000167 -0.000000374 20 6 -0.000000193 -0.000000373 -0.000000238 21 6 -0.000000377 -0.000000435 -0.000000571 22 6 -0.000000313 -0.000000574 -0.000000196 23 6 -0.000000231 -0.000000448 -0.000000091 24 6 -0.000000132 -0.000000274 -0.000000078 25 6 -0.000000322 -0.000000218 -0.000000085 26 6 0.000000308 0.000000319 0.000000067 27 6 0.000000304 0.000000504 0.000000194 28 6 0.000000641 0.000000561 0.000000202 29 6 0.000000486 0.000000673 0.000000285 30 6 0.000000307 0.000000440 0.000000155 31 6 0.000000194 0.000000237 0.000000064 32 1 -0.000000479 0.000000276 0.000000839 33 1 -0.000000164 0.000000196 0.000000688 34 1 -0.000000013 -0.000000039 0.000000084 35 1 0.000000202 -0.000000155 -0.000000305 36 1 -0.000000284 -0.000000714 -0.000000553 37 1 -0.000000462 -0.000000643 -0.000000401 38 1 -0.000000528 -0.000000648 -0.000000264 39 1 -0.000000111 -0.000000090 -0.000000008 40 1 0.000000007 -0.000000098 -0.000000136 41 1 0.000000382 0.000000476 0.000000208 42 1 0.000000615 0.000000755 0.000000242 43 1 0.000000385 0.000000372 0.000000070 44 1 -0.000000205 -0.000000085 0.000000224 45 1 -0.000000147 -0.000000042 0.000000207 46 1 0.000000425 0.000000130 -0.000000333 47 1 0.000000436 -0.000000069 -0.000000567 48 1 0.000000520 0.000000208 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000163 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= -5.00D-12 DEPred=-2.34D-11 R= 2.14D-01 Trust test= 2.14D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.05509970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14488 0.85512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 -0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 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 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.131098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928272 6.666310 2 9 0 -2.012121 10.806874 2.820637 3 9 0 2.347916 9.408345 -0.072986 4 8 0 1.087457 8.426219 4.446916 5 7 0 1.127614 11.186072 5.097254 6 7 0 2.117647 10.906745 5.974739 7 7 0 2.737448 12.579363 4.591098 8 7 0 -0.487013 7.382619 6.488844 9 7 0 3.761072 4.252795 12.000361 10 6 0 3.055622 11.765423 5.631108 11 6 0 1.519818 12.182360 4.282826 12 6 0 -0.105030 10.428597 5.106128 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346580 8.331816 4.367058 15 6 0 -1.353539 7.107233 3.441431 16 6 0 -1.470723 7.876731 5.798016 17 6 0 -2.190361 7.235999 8.031298 18 6 0 -0.870747 7.018994 7.765150 19 6 0 2.981807 4.724020 11.286736 20 6 0 0.123779 6.437851 8.684454 21 6 0 -0.112259 6.381120 10.061845 22 6 0 0.818496 5.818557 10.917107 23 6 0 2.013410 5.306778 10.403155 24 6 0 2.264235 5.366845 9.030216 25 6 0 1.324739 5.928586 8.182376 26 6 0 0.058016 9.654069 2.719146 27 6 0 1.168246 9.311368 1.951938 28 6 0 1.265850 9.754697 0.644578 29 6 0 0.293955 10.539146 0.050133 30 6 0 -0.818777 10.888941 0.804418 31 6 0 -0.913280 10.444066 2.109441 32 1 0 4.001404 11.812051 6.152068 33 1 0 0.892612 12.581567 3.498832 34 1 0 0.947411 8.008158 5.317032 35 1 0 -2.208153 8.960415 4.132010 36 1 0 -2.740284 7.011960 8.932395 37 1 0 -1.024522 6.795748 10.475515 38 1 0 0.629830 5.780402 11.983604 39 1 0 3.192066 4.971380 8.633558 40 1 0 1.514453 5.970926 7.117131 41 1 0 1.950685 8.702575 2.383668 42 1 0 0.410656 10.865267 -0.976104 43 1 0 -1.614033 11.500584 0.395483 44 1 0 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6.319328 9.539101 5.000850 5.934698 18 C 2.540948 6.332375 8.803701 4.101892 5.336258 19 C 8.190420 11.559207 12.303983 8.004872 9.138152 20 C 3.986013 7.618056 9.511223 4.779018 6.035005 21 C 4.702219 8.696658 10.859619 6.095012 7.019402 22 C 6.074579 9.922123 11.662240 6.981090 7.923159 23 C 6.760693 10.195614 11.255411 6.787127 7.968897 24 C 6.291609 9.297311 9.960371 5.634821 7.115019 25 C 4.977279 7.980010 9.017017 4.499792 6.099015 26 C 5.267775 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648571 3.661854 28 C 7.587517 4.072764 1.343772 4.031681 4.679131 29 C 7.827367 3.614604 2.347897 4.942247 5.156252 30 C 6.911643 2.344343 3.604156 4.792339 4.722835 31 C 5.598159 1.358265 4.058460 3.679462 3.693623 32 H 7.999970 6.947755 6.874818 4.781474 3.124604 33 H 6.828911 3.470873 4.994510 4.266584 2.134850 34 H 4.147484 4.777408 5.742319 0.975443 3.190597 35 H 2.841474 2.273222 6.216140 3.353443 4.124632 36 H 2.455448 7.230849 10.617407 6.063931 6.862372 37 H 4.426255 8.698370 11.378483 6.592640 7.268585 38 H 6.772886 10.779855 12.707287 8.000714 8.768743 39 H 7.115425 9.743028 9.808320 5.821792 7.442432 40 H 4.917059 7.367698 8.013008 3.652511 5.606005 41 H 6.571880 4.508087 2.586707 2.253559 3.769450 42 H 8.859229 4.504276 2.586739 5.984660 6.123939 43 H 7.343926 2.553641 4.504882 5.758809 5.451807 44 H 4.190525 2.293791 6.123853 3.357491 2.075344 45 H 3.522626 3.816726 6.768173 2.733661 2.039459 46 H 4.200980 4.644610 5.473585 2.608431 5.165200 47 H 3.440677 4.394340 6.573726 3.932242 5.958819 48 H 4.593705 3.480174 4.883786 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412258 6.403494 0.000000 9 N 9.126008 11.192708 7.630127 0.000000 10 C 1.317273 1.358438 5.700434 9.874443 0.000000 11 C 2.201627 1.317294 5.650788 11.289888 2.085760 12 C 2.433804 3.601490 3.366867 10.030838 3.471661 13 C 3.305594 4.410699 2.974058 10.015586 4.294547 14 C 4.606057 5.896705 2.478267 10.049569 5.724235 15 C 5.736119 6.928355 3.180162 10.371227 6.777471 16 C 4.699853 6.424959 1.299644 8.886713 5.969723 17 C 6.021855 8.041754 2.302619 7.750646 7.334639 18 C 5.220218 7.349243 1.381459 6.858762 6.519133 19 C 8.196962 10.324616 6.490040 1.156965 9.031774 20 C 5.593664 7.829750 2.467054 5.385129 6.804532 21 C 6.492934 8.744604 3.729581 4.826003 7.658826 22 C 7.211411 9.455647 4.874439 3.504826 8.265091 23 C 7.140124 9.337812 5.087540 2.591577 8.097700 24 C 6.328343 8.482341 4.253385 3.507619 7.288486 25 C 5.503129 7.689333 2.874840 4.829183 6.601029 26 C 4.050945 4.386445 4.434768 11.359020 4.682198 27 C 4.430521 4.484122 5.200334 11.544813 4.808416 28 C 5.519364 5.071425 6.546352 12.862770 5.666726 29 C 6.209825 5.545584 7.213222 13.940841 6.346482 30 C 5.946017 5.462893 6.687082 13.797195 6.251090 31 C 4.933672 4.903665 5.360349 12.570271 5.468118 32 H 2.097515 2.150112 6.314996 9.560473 1.080776 33 H 3.230456 2.143937 6.154071 12.242242 3.145044 34 H 3.194344 4.962572 1.954998 8.166170 4.319750 35 H 5.088850 6.145447 3.317594 10.940945 6.150016 36 H 6.893227 8.935792 3.344482 7.700198 8.190632 37 H 6.857880 9.068020 4.065326 5.629714 8.050685 38 H 8.037378 10.262410 5.831537 3.484041 9.058651 39 H 6.591833 8.627257 4.893822 3.489340 7.429155 40 H 5.102080 7.179693 2.528535 5.643155 6.177351 41 H 4.216874 4.530036 4.953497 10.749829 4.598673 42 H 7.157496 6.272625 8.286139 14.944521 7.173658 43 H 6.738410 6.140222 7.440219 14.700184 7.020512 44 H 3.260411 3.963807 4.084831 10.963394 4.120343 45 H 2.509949 4.179081 2.754962 9.207396 3.738196 46 H 5.625042 6.938756 3.005946 9.654498 6.645534 47 H 6.629962 7.919565 3.470373 10.540776 7.734833 48 H 6.094971 6.952546 4.187813 11.337945 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230695 4.806028 4.827240 3.916559 4.667304 18 C 6.670961 4.391140 4.280520 3.673819 4.351485 19 C 10.335328 8.959390 8.936854 8.923736 9.274898 20 C 7.370389 5.364962 5.292841 4.938519 5.488154 21 C 8.349557 6.398535 6.529770 6.144864 6.774798 22 C 9.219735 7.474814 7.595534 7.342150 7.890764 23 C 9.218226 7.666767 7.632420 7.541542 7.939999 24 C 8.339251 6.828851 6.607388 6.601066 6.881261 25 C 7.372532 5.635391 5.354633 5.241002 5.571259 26 C 3.312735 2.514788 1.525448 2.537096 3.000092 27 C 3.714732 3.580271 2.535294 3.621695 3.665542 28 C 4.381198 4.715811 3.805695 4.765106 4.657536 29 C 4.703039 5.072918 4.347159 5.118545 5.098349 30 C 4.386488 4.384753 3.844004 4.416998 4.641241 31 C 3.696652 3.103811 2.557417 3.121888 3.619734 32 H 3.128812 4.457660 5.221269 6.625649 7.626157 33 H 1.080463 2.866002 3.582472 4.881411 5.917500 34 H 4.338339 2.647760 1.931231 2.503917 3.102244 35 H 4.929650 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.767001 5.886579 4.952447 5.664171 37 H 8.592942 6.547777 6.816097 6.306859 7.048661 38 H 10.053811 8.333391 8.555022 8.272102 8.869213 39 H 8.586240 7.286619 6.950381 7.077772 7.223750 40 H 6.827534 5.151474 4.641232 4.617598 4.798681 41 H 3.987649 3.823206 2.730369 3.865651 3.818622 42 H 5.533653 6.119653 5.429922 6.168925 6.062162 43 H 5.039571 5.061267 4.689256 5.087832 5.352307 44 H 2.734934 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177412 46 H 6.054647 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246133 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254696 5.767874 10.308129 6.777409 27 C 4.880026 7.248863 6.573119 10.557993 7.394240 28 C 6.129724 8.535389 7.921594 11.895702 8.771852 29 C 6.575766 8.987858 8.559759 12.934507 9.560391 30 C 5.868089 8.212979 7.964357 12.740866 9.099208 31 C 4.528525 6.855000 6.612108 11.494058 7.768915 32 H 6.749539 7.925258 7.022342 8.811617 7.094433 33 H 5.745179 7.656570 7.228631 11.258651 8.076325 34 H 2.469007 4.220081 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821475 2.743574 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182472 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684689 4.592767 2.146740 41 H 4.903654 7.155056 6.305178 9.805954 6.940206 42 H 7.639348 10.053366 9.635628 13.953601 10.630649 43 H 6.506936 8.764959 8.657316 13.625820 9.867031 44 H 3.398065 5.168812 5.020384 9.876393 6.134001 45 H 2.560503 3.945788 3.543688 8.122130 4.482037 46 H 2.769921 4.798392 4.201924 8.595215 5.103480 47 H 2.685974 4.466556 4.389350 9.435894 5.581494 48 H 3.436685 5.699905 5.408051 10.257121 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082733 9.042483 7.942121 6.732806 27 C 8.717604 9.627892 9.390107 8.176947 7.091266 28 C 10.097777 11.009912 10.750472 9.516771 8.453459 29 C 10.848435 11.859604 11.726861 10.548771 9.404953 30 C 10.320831 11.430483 11.459388 10.376042 9.145164 31 C 8.966041 10.097988 10.185428 9.152699 7.891693 32 H 7.855163 8.292073 8.021375 7.269262 6.775090 33 H 9.084516 10.038655 10.091998 9.194007 8.147666 34 H 5.126734 6.014301 5.856830 4.743236 3.560504 35 H 6.797681 8.066562 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078491 8.709050 7.443252 6.458470 42 H 11.925490 12.926101 12.765311 11.566971 10.444334 43 H 11.040960 12.202754 12.315644 11.279288 10.015949 44 H 7.088952 8.242585 8.555227 7.784562 6.554340 45 H 5.413279 6.510769 6.810490 6.097343 4.912092 46 H 6.457257 7.444843 7.323638 6.168258 4.937946 47 H 6.777352 7.933155 8.086319 7.122074 5.809968 48 H 7.837641 8.941640 8.944147 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656160 5.649893 6.484474 7.252522 7.258349 33 H 3.142404 3.628092 4.034509 4.052579 3.612990 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308604 8.324102 9.605188 10.027075 9.207996 37 H 8.336855 9.153575 10.518959 11.155268 10.503651 38 H 10.057954 10.648564 12.032167 12.851699 12.376180 39 H 8.168850 8.220425 9.508639 10.633637 10.601878 40 H 5.918532 6.160977 7.501511 8.502982 8.335537 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955989 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010573 4.727223 5.639673 5.964326 5.413311 48 H 2.673695 3.195867 3.932197 4.244263 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509096 0.000000 33 H 3.124190 4.158894 0.000000 34 H 4.436717 4.949117 4.921881 0.000000 35 H 2.822890 7.125382 4.809200 3.502664 0.000000 36 H 7.853025 8.730490 8.587320 5.259502 5.208007 37 H 9.127640 8.313569 9.264190 5.654061 6.806381 38 H 11.028601 9.041854 10.877327 7.036116 8.933877 39 H 9.453479 7.321721 9.464029 5.025917 8.083236 40 H 7.140016 6.421450 7.561703 2.777087 5.630789 41 H 3.363077 5.298597 4.172491 3.177011 4.518752 42 H 3.383904 8.037456 4.816951 6.932152 6.048095 43 H 2.131886 8.047883 4.133107 6.555889 4.557091 44 H 2.787648 5.156052 2.701675 3.637422 2.575942 45 H 4.093567 4.586327 3.795192 2.552125 3.022842 46 H 4.244910 7.387752 6.231207 2.675526 3.059591 47 H 4.434739 8.578289 6.847063 3.910616 2.518631 48 H 3.076735 7.890722 5.746374 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317716 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829827 10.121389 7.384034 5.482507 42 H 11.088497 12.237659 13.923287 11.611190 9.522258 43 H 9.710565 11.139572 13.116400 11.558329 9.249060 44 H 6.064594 7.097574 9.047569 8.299451 6.114789 45 H 4.854286 5.511634 7.327041 6.669248 4.602858 46 H 5.806699 6.889495 8.470144 6.394105 4.056554 47 H 5.354184 6.961430 8.863247 7.540305 5.150460 48 H 6.693275 8.112034 9.929973 8.103319 5.716669 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498824 0.000000 45 H 4.572742 7.183109 6.061509 1.771511 0.000000 46 H 3.491730 6.394765 6.057132 4.763916 4.402879 47 H 4.895605 6.878807 5.992307 4.923310 4.823436 48 H 3.557413 5.140400 4.555961 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987427610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000021 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 4.00D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000000472 -0.000000479 2 9 0.000000043 0.000000081 -0.000000121 3 9 0.000000672 0.000000842 0.000000344 4 8 0.000000130 0.000000278 0.000000028 5 7 -0.000000217 0.000000185 0.000000520 6 7 -0.000000399 0.000000072 0.000000673 7 7 -0.000000356 0.000000548 0.000000933 8 7 -0.000000084 -0.000000192 -0.000000306 9 7 -0.000000393 -0.000000396 -0.000000013 10 6 -0.000000467 0.000000201 0.000000433 11 6 -0.000000171 0.000000052 0.000000461 12 6 -0.000000087 0.000000060 0.000000187 13 6 0.000000063 0.000000059 0.000000054 14 6 0.000000239 0.000000004 -0.000000215 15 6 0.000000363 0.000000037 -0.000000369 16 6 0.000000072 -0.000000354 -0.000000280 17 6 -0.000000209 -0.000000573 -0.000000544 18 6 -0.000000130 -0.000000398 -0.000000296 19 6 -0.000000455 -0.000000278 -0.000000201 20 6 -0.000000210 -0.000000353 -0.000000268 21 6 -0.000000372 -0.000000616 -0.000000239 22 6 -0.000000380 -0.000000600 -0.000000298 23 6 -0.000000247 -0.000000434 -0.000000057 24 6 -0.000000155 -0.000000199 -0.000000011 25 6 0.000000013 -0.000000209 -0.000000218 26 6 0.000000349 0.000000251 0.000000108 27 6 0.000000408 0.000000463 0.000000194 28 6 0.000000438 0.000000681 0.000000303 29 6 0.000000533 0.000000601 0.000000197 30 6 0.000000354 0.000000412 0.000000133 31 6 0.000000237 0.000000287 -0.000000011 32 1 -0.000000471 0.000000312 0.000000859 33 1 -0.000000169 0.000000302 0.000000529 34 1 0.000000062 0.000000059 -0.000000022 35 1 0.000000136 -0.000000135 -0.000000265 36 1 -0.000000297 -0.000000705 -0.000000575 37 1 -0.000000488 -0.000000730 -0.000000376 38 1 -0.000000586 -0.000000710 -0.000000288 39 1 -0.000000035 -0.000000027 -0.000000040 40 1 0.000000062 -0.000000044 -0.000000118 41 1 0.000000384 0.000000522 0.000000249 42 1 0.000000594 0.000000736 0.000000286 43 1 0.000000335 0.000000365 0.000000089 44 1 -0.000000205 -0.000000108 0.000000192 45 1 -0.000000245 -0.000000075 0.000000116 46 1 0.000000491 0.000000126 -0.000000326 47 1 0.000000483 -0.000000077 -0.000000581 48 1 0.000000526 0.000000147 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000933 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000048 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= 5.46D-12 DEPred=-8.13D-11 R=-6.71D-02 Trust test=-6.71D-02 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.20605185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83190 0.16810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 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0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.027323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928274 6.666312 2 9 0 -2.012118 10.806879 2.820640 3 9 0 2.347918 9.408344 -0.072983 4 8 0 1.087456 8.426213 4.446915 5 7 0 1.127616 11.186070 5.097251 6 7 0 2.117658 10.906742 5.974723 7 7 0 2.737438 12.579370 4.591085 8 7 0 -0.487015 7.382615 6.488844 9 7 0 3.761070 4.252797 12.000365 10 6 0 3.055627 11.765424 5.631085 11 6 0 1.519808 12.182363 4.282822 12 6 0 -0.105026 10.428591 5.106133 13 6 0 -0.056471 9.192651 4.168624 14 6 0 -1.346581 8.331815 4.367059 15 6 0 -1.353540 7.107233 3.441431 16 6 0 -1.470725 7.876728 5.798017 17 6 0 -2.190362 7.236001 8.031300 18 6 0 -0.870748 7.018993 7.765151 19 6 0 2.981805 4.724022 11.286739 20 6 0 0.123777 6.437850 8.684455 21 6 0 -0.112265 6.381111 10.061845 22 6 0 0.818490 5.818549 10.917108 23 6 0 2.013408 5.306779 10.403158 24 6 0 2.264238 5.366854 9.030219 25 6 0 1.324741 5.928595 8.182379 26 6 0 0.058017 9.654069 2.719148 27 6 0 1.168246 9.311366 1.951940 28 6 0 1.265853 9.754697 0.644581 29 6 0 0.293960 10.539150 0.050137 30 6 0 -0.818771 10.888947 0.804422 31 6 0 -0.913276 10.444069 2.109444 32 1 0 4.001415 11.812053 6.152035 33 1 0 0.892592 12.581572 3.498837 34 1 0 0.947409 8.008149 5.317029 35 1 0 -2.208153 8.960415 4.132011 36 1 0 -2.740285 7.011965 8.932398 37 1 0 -1.024532 6.795730 10.475515 38 1 0 0.629820 5.780387 11.983603 39 1 0 3.192073 4.971396 8.633563 40 1 0 1.514459 5.970940 7.117135 41 1 0 1.950684 8.702570 2.383669 42 1 0 0.410663 10.865273 -0.976099 43 1 0 -1.614026 11.500593 0.395488 44 1 0 -0.926977 11.085911 4.822169 45 1 0 -0.255350 10.104986 6.135545 46 1 0 -0.463351 6.500796 3.615250 47 1 0 -2.237228 6.493061 3.627212 48 1 0 -1.365155 7.414052 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233166 4.794040 0.000000 5 N 5.467682 3.896751 5.601853 2.835729 0.000000 6 N 5.938935 5.197428 6.234819 3.090071 1.352097 7 N 7.652173 5.369775 5.653376 4.471235 2.188382 8 N 2.551974 5.244735 7.429536 2.781642 4.360027 9 N 9.344392 12.670952 13.203878 9.034391 10.132045 10 C 7.221327 5.873623 6.212332 4.052936 2.082753 11 C 6.630945 4.062565 5.230104 3.784510 1.345254 12 C 4.112752 3.000597 5.820746 2.422003 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993375 5.875560 2.437175 3.847285 15 C 3.701177 3.808738 5.598840 2.951130 5.053196 16 C 1.736481 4.212322 7.169136 2.944774 4.265465 17 C 1.719293 6.319329 9.539101 5.000851 5.934700 18 C 2.540948 6.332377 8.803701 4.101893 5.336261 19 C 8.190420 11.559206 12.303982 8.004872 9.138154 20 C 3.986013 7.618057 9.511223 4.779018 6.035008 21 C 4.702219 8.696661 10.859621 6.095016 7.019411 22 C 6.074578 9.922125 11.662241 6.981093 7.923168 23 C 6.760693 10.195614 11.255410 6.787127 7.968899 24 C 6.291611 9.297310 9.960368 5.634818 7.115014 25 C 4.977280 7.980008 9.017014 4.499788 6.099010 26 C 5.267775 2.371652 3.619395 2.356385 3.024308 27 C 6.426003 3.620209 2.345494 2.648569 3.661849 28 C 7.587517 4.072764 1.343772 4.031679 4.679124 29 C 7.827368 3.614604 2.347897 4.942245 5.156243 30 C 6.911644 2.344343 3.604156 4.792339 4.722825 31 C 5.598160 1.358265 4.058460 3.679462 3.693616 32 H 7.999981 6.947743 6.874788 4.781475 3.124603 33 H 6.828900 3.470854 4.994522 4.266594 2.134850 34 H 4.147483 4.777410 5.742316 0.975443 3.190605 35 H 2.841474 2.273226 6.216140 3.353442 4.124632 36 H 2.455448 7.230849 10.617407 6.063931 6.862373 37 H 4.426254 8.698376 11.378487 6.592646 7.268600 38 H 6.772886 10.779859 12.707290 8.000719 8.768755 39 H 7.115426 9.743024 9.808315 5.821786 7.442423 40 H 4.917061 7.367695 8.013002 3.652503 5.605993 41 H 6.571878 4.508087 2.586707 2.253557 3.769447 42 H 8.859230 4.504276 2.586739 5.984659 6.123929 43 H 7.343927 2.553640 4.504882 5.758808 5.451798 44 H 4.190512 2.293798 6.123861 3.357491 2.075344 45 H 3.522630 3.816737 6.768170 2.733657 2.039459 46 H 4.200982 4.644613 5.473585 2.608428 5.165200 47 H 3.440680 4.394344 6.573726 3.932240 5.958819 48 H 4.593706 3.480178 4.883787 3.354576 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412269 6.403503 0.000000 9 N 9.126015 11.192724 7.630128 0.000000 10 C 1.317273 1.358438 5.700446 9.874459 0.000000 11 C 2.201627 1.317294 5.650792 11.289895 2.085759 12 C 2.433803 3.601489 3.366865 10.030830 3.471660 13 C 3.305592 4.410699 2.974058 10.015585 4.294544 14 C 4.606060 5.896704 2.478267 10.049569 5.724235 15 C 5.736119 6.928354 3.180162 10.371229 6.777470 16 C 4.699862 6.424964 1.299644 8.886714 5.969731 17 C 6.021867 8.041759 2.302619 7.750647 7.334651 18 C 5.220230 7.349252 1.381460 6.858762 6.519147 19 C 8.196969 10.324631 6.490040 1.156965 9.031790 20 C 5.593676 7.829762 2.467054 5.385129 6.804547 21 C 6.492955 8.744624 3.729582 4.826003 7.658852 22 C 7.211430 9.455667 4.874440 3.504826 8.265117 23 C 7.140133 9.337826 5.087540 2.591576 8.097716 24 C 6.328341 8.482348 4.253384 3.507619 7.288492 25 C 5.503128 7.689338 2.874839 4.829183 6.601034 26 C 4.050935 4.386437 4.434768 11.359019 4.682186 27 C 4.430506 4.484116 5.200334 11.544812 4.808400 28 C 5.519347 5.071413 6.546353 12.862769 5.666704 29 C 6.209808 5.545564 7.213223 13.940840 6.346458 30 C 5.946002 5.462872 6.687083 13.797194 6.251068 31 C 4.933661 4.903648 5.360350 12.570270 5.468101 32 H 2.097514 2.150111 6.315011 9.560495 1.080776 33 H 3.230457 2.143937 6.154073 12.242247 3.145043 34 H 3.194352 4.962586 1.954998 8.166170 4.319761 35 H 5.088853 6.145442 3.317594 10.940945 6.150015 36 H 6.893239 8.935796 3.344482 7.700198 8.190643 37 H 6.857908 9.068044 4.065329 5.629713 8.050718 38 H 8.037402 10.262435 5.831538 3.484041 9.058681 39 H 6.591823 8.627258 4.893821 3.489341 7.429152 40 H 5.102068 7.179690 2.528532 5.643155 6.177345 41 H 4.216861 4.530038 4.953496 10.749828 4.598661 42 H 7.157477 6.272603 8.286140 14.944520 7.173632 43 H 6.738397 6.140198 7.440221 14.700183 7.020490 44 H 3.260411 3.963806 4.084822 10.963381 4.120342 45 H 2.509949 4.179080 2.754958 9.207381 3.738196 46 H 5.625041 6.938758 3.005946 9.654501 6.645533 47 H 6.629964 7.919565 3.470373 10.540780 7.734833 48 H 6.094967 6.952542 4.187813 11.337947 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801041 2.546402 1.563585 0.000000 15 C 5.892454 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230694 4.806023 4.827238 3.916559 4.667306 18 C 6.670964 4.391135 4.280519 3.673819 4.351486 19 C 10.335334 8.959382 8.936852 8.923736 9.274900 20 C 7.370394 5.364956 5.292839 4.938519 5.488155 21 C 8.349568 6.398533 6.529772 6.144865 6.774799 22 C 9.219746 7.474811 7.595535 7.342151 7.890765 23 C 9.218233 7.666759 7.632419 7.541542 7.940002 24 C 8.339251 6.828839 6.607384 6.601066 6.881264 25 C 7.372531 5.635379 5.354628 5.241001 5.571263 26 C 3.312730 2.514789 1.525449 2.537097 3.000093 27 C 3.714731 3.580272 2.535293 3.621695 3.665542 28 C 4.381193 4.715812 3.805695 4.765107 4.657537 29 C 4.703028 5.072919 4.347160 5.118546 5.098351 30 C 4.386473 4.384755 3.844005 4.417000 4.641245 31 C 3.696639 3.103813 2.557418 3.121890 3.619737 32 H 3.128811 4.457660 5.221266 6.625651 7.626156 33 H 1.080463 2.866002 3.582474 4.881407 5.917499 34 H 4.338350 2.647761 1.931231 2.503915 3.102239 35 H 4.929644 2.743648 2.164489 1.092105 2.154425 36 H 8.154751 5.766995 5.886577 4.952447 5.664173 37 H 8.592957 6.547780 6.816101 6.306861 7.048661 38 H 10.053826 8.333391 8.555025 8.272103 8.869214 39 H 8.586236 7.286604 6.950374 7.077771 7.223755 40 H 6.827527 5.151458 4.641224 4.617597 4.798686 41 H 3.987655 3.823205 2.730368 3.865649 3.818620 42 H 5.533641 6.119655 5.429922 6.168927 6.062165 43 H 5.039553 5.061270 4.689257 5.087834 5.352311 44 H 2.734933 1.090096 2.183881 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731751 4.177415 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849328 4.714011 3.512352 2.172934 1.092074 48 H 5.884427 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028603 2.501398 3.717469 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933053 3.762725 2.453572 2.418297 25 C 4.158731 3.753410 2.486609 3.719396 1.397762 26 C 3.869809 6.254695 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573119 10.557992 7.394239 28 C 6.129724 8.535388 7.921594 11.895701 8.771852 29 C 6.575768 8.987859 8.559760 12.934506 9.560391 30 C 5.868091 8.212979 7.964357 12.740865 9.099208 31 C 4.528527 6.855000 6.612109 11.494057 7.768916 32 H 6.749549 7.925275 7.022360 8.811639 7.094454 33 H 5.745176 7.656562 7.228629 11.258655 8.076325 34 H 2.469006 4.220081 3.205843 7.110675 3.805755 35 H 2.119847 4.263610 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743571 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870414 4.631771 2.672967 3.401105 40 H 3.779342 4.020171 2.684689 4.592766 2.146740 41 H 4.903653 7.155055 6.305177 9.805953 6.940205 42 H 7.639350 10.053367 9.635629 13.953600 10.630649 43 H 6.506938 8.764961 8.657317 13.625819 9.867031 44 H 3.398057 5.168797 5.020371 9.876379 6.133988 45 H 2.560507 3.945787 3.543683 8.122115 4.482028 46 H 2.769921 4.798394 4.201926 8.595218 5.103482 47 H 2.685974 4.466558 4.389352 9.435897 5.581496 48 H 3.436685 5.699907 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082735 9.042482 7.942118 6.732803 27 C 8.717606 9.627893 9.390106 8.176944 7.091262 28 C 10.097779 11.009914 10.750471 9.516768 8.453456 29 C 10.848438 11.859606 11.726860 10.548768 9.404950 30 C 10.320834 11.430484 11.459388 10.376039 9.145162 31 C 8.966043 10.097990 10.185428 9.152696 7.891690 32 H 7.855196 8.292106 8.021397 7.269272 6.775098 33 H 9.084521 10.038661 10.092001 9.194006 8.147663 34 H 5.126738 6.014304 5.856831 4.743233 3.560500 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929184 4.245963 5.260076 5.268891 4.273250 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078492 8.709049 7.443248 6.458465 42 H 11.925493 12.926102 12.765310 11.566969 10.444331 43 H 11.040962 12.202756 12.315644 11.279285 10.015947 44 H 7.088942 8.242575 8.555213 7.784545 6.554323 45 H 5.413276 6.510762 6.810476 6.097324 4.912074 46 H 6.457257 7.444844 7.323641 6.168262 4.937951 47 H 6.777352 7.933155 8.086323 7.122080 5.809973 48 H 7.837642 8.941641 8.944149 7.835785 6.553205 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656146 5.649873 6.484447 7.252493 7.258325 33 H 3.142404 3.628101 4.034516 4.052577 3.612979 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034347 4.986158 5.041297 4.089312 36 H 7.308603 8.324101 9.605187 10.027075 9.207996 37 H 8.336860 9.153580 10.518964 11.155273 10.503656 38 H 10.057957 10.648567 12.032169 12.851702 12.376183 39 H 8.168844 8.220419 9.508634 10.633632 10.601873 40 H 5.918526 6.160970 7.501505 8.502977 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972050 4.902333 4.955999 4.024027 45 H 3.460244 4.489878 5.708541 6.125555 5.417832 46 H 3.319330 3.650755 4.733169 5.439839 5.223308 47 H 4.010574 4.727223 5.639675 5.964329 5.413315 48 H 2.673696 3.195867 3.932198 4.244266 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509079 0.000000 33 H 3.124179 4.158894 0.000000 34 H 4.436717 4.949128 4.921892 0.000000 35 H 2.822892 7.125382 4.809190 3.502663 0.000000 36 H 7.853025 8.730508 8.587310 5.259502 5.208006 37 H 9.127645 8.313610 9.264197 5.654068 6.806383 38 H 11.028604 9.041894 10.877335 7.036121 8.933878 39 H 9.453474 7.321721 9.464026 5.025911 8.083234 40 H 7.140011 6.421445 7.561696 2.777076 5.630787 41 H 3.363077 5.298581 4.172506 3.177008 4.518751 42 H 3.383904 8.037424 4.816949 6.932151 6.048097 43 H 2.131886 8.047858 4.133089 6.555889 4.557094 44 H 2.787656 5.156052 2.701674 3.637420 2.575940 45 H 4.093572 4.586327 3.795191 2.552121 3.022851 46 H 4.244913 7.387751 6.231209 2.675520 3.059591 47 H 4.434742 8.578290 6.847059 3.910612 2.518631 48 H 3.076738 7.890715 5.746372 3.774057 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317709 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280613 4.949822 4.294459 0.000000 40 H 4.741494 4.290159 4.949890 2.472453 0.000000 41 H 8.230989 8.829830 10.121392 7.384028 5.482499 42 H 11.088497 12.237664 13.923290 11.611185 9.522253 43 H 9.710565 11.139577 13.116403 11.558325 9.249055 44 H 6.064577 7.097569 9.047560 8.299432 6.114769 45 H 4.854283 5.511638 7.327038 6.669225 4.602834 46 H 5.806702 6.889495 8.470145 6.394111 4.056561 47 H 5.354188 6.961428 8.863247 7.540312 5.150469 48 H 6.693277 8.112034 9.929974 8.103323 5.716673 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461785 5.954652 4.498834 0.000000 45 H 4.572737 7.183111 6.061516 1.771511 0.000000 46 H 3.491728 6.394767 6.057135 4.763914 4.402878 47 H 4.895603 6.878811 5.992312 4.923307 4.823440 48 H 3.557412 5.140403 4.555966 4.423722 4.740258 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989334571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000003 -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 3.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3113 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3311 1949. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000137 -0.000000518 -0.000000521 2 9 0.000000150 0.000000011 -0.000000000 3 9 0.000000668 0.000000839 0.000000349 4 8 0.000000258 0.000000132 0.000000159 5 7 -0.000000327 0.000000160 0.000000283 6 7 -0.000000221 0.000000203 0.000000362 7 7 -0.000000135 -0.000000027 0.000000464 8 7 -0.000000053 -0.000000155 -0.000000239 9 7 -0.000000429 -0.000000336 -0.000000084 10 6 -0.000000328 0.000000561 0.000001214 11 6 -0.000000485 0.000000358 0.000000735 12 6 -0.000000141 -0.000000080 0.000000049 13 6 0.000000008 0.000000079 0.000000061 14 6 0.000000171 -0.000000029 -0.000000279 15 6 0.000000373 0.000000041 -0.000000397 16 6 0.000000076 -0.000000177 -0.000000281 17 6 -0.000000169 -0.000000553 -0.000000518 18 6 -0.000000132 -0.000000428 -0.000000286 19 6 -0.000000208 -0.000000504 0.000000096 20 6 -0.000000210 -0.000000396 -0.000000286 21 6 -0.000000395 -0.000000548 -0.000000335 22 6 -0.000000544 -0.000000482 -0.000000207 23 6 -0.000000326 -0.000000358 -0.000000185 24 6 -0.000000152 -0.000000196 -0.000000268 25 6 -0.000000078 -0.000000211 -0.000000167 26 6 0.000000149 0.000000312 0.000000073 27 6 0.000000415 0.000000500 0.000000208 28 6 0.000000469 0.000000670 0.000000317 29 6 0.000000493 0.000000603 0.000000179 30 6 0.000000363 0.000000393 0.000000122 31 6 0.000000223 0.000000231 0.000000078 32 1 -0.000000416 0.000000345 0.000000885 33 1 -0.000000151 0.000000280 0.000000546 34 1 0.000000118 0.000000105 0.000000054 35 1 0.000000095 -0.000000113 -0.000000280 36 1 -0.000000297 -0.000000742 -0.000000596 37 1 -0.000000445 -0.000000702 -0.000000356 38 1 -0.000000555 -0.000000685 -0.000000231 39 1 -0.000000014 -0.000000096 -0.000000038 40 1 0.000000062 -0.000000102 -0.000000119 41 1 0.000000386 0.000000554 0.000000230 42 1 0.000000592 0.000000739 0.000000278 43 1 0.000000335 0.000000356 0.000000082 44 1 -0.000000237 -0.000000043 0.000000069 45 1 -0.000000299 -0.000000183 0.000000059 46 1 0.000000474 0.000000121 -0.000000341 47 1 0.000000476 -0.000000073 -0.000000578 48 1 0.000000532 0.000000146 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000080 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= -2.27D-11 DEPred=-4.03D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.37698845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32940 0.67060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61525 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 0.00000 1.85340 A18 1.92455 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A55 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A57 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A58 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A60 2.09143 -0.00000 -0.00000 0.00000 -0.00000 2.09143 A61 2.09177 0.00000 -0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 0.00000 2.09998 A63 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A64 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A65 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A66 2.10478 0.00000 0.00000 -0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A70 2.08927 0.00000 0.00000 -0.00000 0.00000 2.08927 A71 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10192 A72 2.06994 -0.00000 -0.00000 -0.00000 -0.00000 2.06994 A73 2.07428 -0.00000 0.00000 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-2.97946 -0.00000 -0.00000 0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 0.00000 0.00000 -0.00000 0.00000 3.11344 D10 -0.00335 0.00000 0.00000 -0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00000 0.00000 -3.11111 D13 0.03752 -0.00000 -0.00000 0.00000 -0.00000 0.03752 D14 -1.57937 -0.00000 -0.00000 -0.00000 -0.00001 -1.57937 D15 2.56105 -0.00000 -0.00000 -0.00000 -0.00001 2.56105 D16 0.51957 -0.00000 -0.00000 -0.00000 -0.00001 0.51956 D17 1.52508 -0.00000 -0.00000 -0.00001 -0.00001 1.52507 D18 -0.61768 -0.00000 -0.00000 -0.00001 -0.00001 -0.61769 D19 -2.65917 -0.00000 -0.00000 -0.00001 -0.00001 -2.65917 D20 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 0.00000 -0.00000 0.00000 3.13423 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D24 0.00294 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D25 3.13719 -0.00000 -0.00000 0.00000 -0.00000 3.13718 D26 -0.00631 -0.00000 0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D28 0.01212 -0.00000 -0.00000 -0.00000 -0.00000 0.01212 D29 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D30 0.90093 -0.00000 -0.00001 -0.00001 -0.00001 0.90092 D31 3.01875 0.00000 -0.00001 -0.00001 -0.00001 3.01874 D32 -1.14634 -0.00000 -0.00001 -0.00001 -0.00001 -1.14635 D33 3.03099 -0.00000 -0.00001 -0.00001 -0.00001 3.03098 D34 -1.13437 0.00000 -0.00001 -0.00001 -0.00001 -1.13439 D35 0.98372 -0.00000 -0.00001 -0.00001 -0.00001 0.98370 D36 -1.16157 -0.00000 -0.00001 -0.00001 -0.00001 -1.16158 D37 0.95626 -0.00000 -0.00001 -0.00001 -0.00001 0.95624 D38 3.07435 -0.00000 -0.00001 -0.00001 -0.00001 3.07433 D39 -1.04379 -0.00000 -0.00000 -0.00000 -0.00000 -1.04379 D40 1.08601 -0.00000 -0.00000 -0.00000 -0.00000 1.08601 D41 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D42 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12547 D43 -1.02791 -0.00000 -0.00000 -0.00000 -0.00000 -1.02791 D44 1.03707 -0.00000 -0.00000 -0.00000 -0.00000 1.03707 D45 1.01613 0.00000 -0.00000 -0.00000 -0.00000 1.01613 D46 -3.13725 0.00000 -0.00000 -0.00000 -0.00000 -3.13726 D47 -1.07227 0.00000 -0.00000 -0.00000 -0.00000 -1.07228 D48 -0.01604 -0.00000 -0.00000 -0.00000 -0.00000 -0.01604 D49 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D50 2.06279 0.00000 0.00000 -0.00000 -0.00000 2.06278 D51 -1.06052 0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 -0.00000 -0.00000 -0.00000 -0.00000 -2.11073 D53 1.04916 -0.00000 -0.00000 -0.00000 -0.00000 1.04916 D54 0.99896 -0.00000 0.00000 -0.00000 -0.00000 0.99896 D55 3.09440 -0.00000 0.00000 -0.00000 -0.00000 3.09440 D56 -1.09614 -0.00000 0.00000 -0.00000 -0.00000 -1.09615 D57 -1.14519 0.00000 0.00000 -0.00000 -0.00000 -1.14519 D58 0.95025 0.00000 0.00000 -0.00000 -0.00000 0.95025 D59 3.04289 0.00000 0.00000 -0.00000 -0.00000 3.04289 D60 3.07542 -0.00000 0.00000 -0.00000 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D115 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 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 0.000011 0.000004 NO Predicted change in Energy=-1.693904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928274 6.666313 2 9 0 -2.012123 10.806873 2.820632 3 9 0 2.347919 9.408341 -0.072982 4 8 0 1.087455 8.426222 4.446918 5 7 0 1.127613 11.186074 5.097254 6 7 0 2.117642 10.906750 5.974744 7 7 0 2.737451 12.579359 4.591097 8 7 0 -0.487014 7.382621 6.488846 9 7 0 3.761075 4.252789 12.000355 10 6 0 3.055620 11.765424 5.631111 11 6 0 1.519822 12.182356 4.282822 12 6 0 -0.105032 10.428601 5.106127 13 6 0 -0.056473 9.192656 4.168624 14 6 0 -1.346582 8.331819 4.367060 15 6 0 -1.353541 7.107236 3.441434 16 6 0 -1.470724 7.876734 5.798018 17 6 0 -2.190360 7.236002 8.031301 18 6 0 -0.870747 7.018996 7.765152 19 6 0 2.981809 4.724016 11.286732 20 6 0 0.123780 6.437852 8.684454 21 6 0 -0.112260 6.381113 10.061844 22 6 0 0.818495 5.818549 10.917105 23 6 0 2.013412 5.306776 10.403153 24 6 0 2.264239 5.366851 9.030214 25 6 0 1.324742 5.928594 8.182375 26 6 0 0.058016 9.654069 2.719146 27 6 0 1.168247 9.311367 1.951941 28 6 0 1.265852 9.754694 0.644580 29 6 0 0.293958 10.539141 0.050132 30 6 0 -0.818776 10.888937 0.804415 31 6 0 -0.913280 10.444064 2.109438 32 1 0 4.001401 11.812053 6.152074 33 1 0 0.892620 12.581560 3.498824 34 1 0 0.947409 8.008161 5.317034 35 1 0 -2.208155 8.960418 4.132013 36 1 0 -2.740284 7.011963 8.932398 37 1 0 -1.024525 6.795735 10.475516 38 1 0 0.629828 5.780387 11.983601 39 1 0 3.192072 4.971391 8.633555 40 1 0 1.514458 5.970939 7.117132 41 1 0 1.950685 8.702576 2.383673 42 1 0 0.410660 10.865260 -0.976106 43 1 0 -1.614032 11.500578 0.395477 44 1 0 -0.926977 11.085923 4.822151 45 1 0 -0.255369 10.105001 6.135538 46 1 0 -0.463351 6.500801 3.615252 47 1 0 -2.237227 6.493062 3.627217 48 1 0 -1.365158 7.414053 2.394258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898992 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467681 3.896761 5.601859 2.835724 0.000000 6 N 5.938922 5.197437 6.234841 3.090074 1.352097 7 N 7.652172 5.369795 5.653381 4.471222 2.188382 8 N 2.551974 5.244735 7.429534 2.781640 4.360022 9 N 9.344392 12.670957 13.203871 9.034389 10.132046 10 C 7.221317 5.873639 6.212356 4.052932 2.082753 11 C 6.630950 4.062584 5.230099 3.784497 1.345254 12 C 4.112756 3.000596 5.820745 2.422004 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875561 2.437175 3.847284 15 C 3.701175 3.808732 5.598840 2.951133 5.053196 16 C 1.736481 4.212322 7.169136 2.944773 4.265461 17 C 1.719293 6.319332 9.539100 5.000849 5.934698 18 C 2.540948 6.332379 8.803699 4.101891 5.336258 19 C 8.190420 11.559211 12.303976 8.004871 9.138154 20 C 3.986013 7.618060 9.511219 4.779016 6.035006 21 C 4.702220 8.696665 10.859618 6.095013 7.019408 22 C 6.074579 9.922130 11.662237 6.981090 7.923165 23 C 6.760693 10.195618 11.255405 6.787125 7.968898 24 C 6.291610 9.297312 9.960363 5.634817 7.115015 25 C 4.977279 7.980010 9.017009 4.499788 6.099010 26 C 5.267776 2.371651 3.619395 2.356385 3.024314 27 C 6.426004 3.620209 2.345494 2.648570 3.661854 28 C 7.587518 4.072764 1.343772 4.031680 4.679131 29 C 7.827370 3.614604 2.347897 4.942246 5.156254 30 C 6.911646 2.344343 3.604156 4.792339 4.722837 31 C 5.598162 1.358265 4.058460 3.679462 3.693626 32 H 7.999966 6.947759 6.874821 4.781473 3.124604 33 H 6.828914 3.470877 4.994498 4.266577 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190596 35 H 2.841474 2.273224 6.216143 3.353443 4.124632 36 H 2.455448 7.230854 10.617406 6.063929 6.862372 37 H 4.426256 8.698380 11.378484 6.592642 7.268595 38 H 6.772887 10.779864 12.707285 8.000716 8.768752 39 H 7.115425 9.743027 9.808308 5.821786 7.442425 40 H 4.917060 7.367695 8.012997 3.652504 5.605995 41 H 6.571879 4.508087 2.586707 2.253557 3.769447 42 H 8.859232 4.504276 2.586739 5.984659 6.123941 43 H 7.343929 2.553641 4.504882 5.758808 5.451811 44 H 4.190529 2.293793 6.123851 3.357491 2.075344 45 H 3.522625 3.816728 6.768173 2.733663 2.039459 46 H 4.200981 4.644607 5.473582 2.608431 5.165199 47 H 3.440676 4.394339 6.573728 3.932242 5.958818 48 H 4.593704 3.480170 4.883790 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412257 6.403492 0.000000 9 N 9.126010 11.192707 7.630127 0.000000 10 C 1.317273 1.358438 5.700432 9.874442 0.000000 11 C 2.201627 1.317294 5.650786 11.289888 2.085760 12 C 2.433803 3.601489 3.366870 10.030843 3.471661 13 C 3.305596 4.410697 2.974058 10.015587 4.294547 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736120 6.928353 3.180162 10.371225 6.777471 16 C 4.699851 6.424958 1.299644 8.886713 5.969721 17 C 6.021852 8.041753 2.302619 7.750647 7.334636 18 C 5.220215 7.349241 1.381459 6.858762 6.519130 19 C 8.196963 10.324614 6.490040 1.156965 9.031773 20 C 5.593663 7.829748 2.467054 5.385129 6.804529 21 C 6.492937 8.744609 3.729581 4.826003 7.658829 22 C 7.211415 9.455651 4.874439 3.504826 8.265094 23 C 7.140125 9.337810 5.087540 2.591576 8.097698 24 C 6.328338 8.482332 4.253384 3.507619 7.288478 25 C 5.503123 7.689324 2.874839 4.829183 6.601020 26 C 4.050948 4.386444 4.434768 11.359019 4.682200 27 C 4.430524 4.484118 5.200332 11.544809 4.808417 28 C 5.519368 5.071423 6.546351 12.862765 5.666728 29 C 6.209830 5.545585 7.213222 13.940838 6.346486 30 C 5.946021 5.462896 6.687082 13.797194 6.251094 31 C 4.933676 4.903667 5.360350 12.570271 5.468121 32 H 2.097515 2.150111 6.314993 9.560471 1.080776 33 H 3.230456 2.143937 6.154071 12.242242 3.145044 34 H 3.194345 4.962568 1.954996 8.166169 4.319748 35 H 5.088849 6.145446 3.317594 10.940945 6.150015 36 H 6.893223 8.935791 3.344482 7.700199 8.190628 37 H 6.857886 9.068029 4.065328 5.629714 8.050692 38 H 8.037385 10.262418 5.831537 3.484041 9.058657 39 H 6.591825 8.627243 4.893821 3.489340 7.429143 40 H 5.102069 7.179678 2.528533 5.643155 6.177337 41 H 4.216876 4.530029 4.953494 10.749823 4.598671 42 H 7.157501 6.272626 8.286139 14.944517 7.173662 43 H 6.738415 6.140227 7.440221 14.700184 7.020517 44 H 3.260411 3.963807 4.084835 10.963401 4.120342 45 H 2.509948 4.179081 2.754966 9.207404 3.738195 46 H 5.625043 6.938751 3.005946 9.654496 6.645533 47 H 6.629962 7.919564 3.470372 10.540773 7.734832 48 H 6.094974 6.952545 4.187813 11.337944 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381723 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892452 3.919368 2.561283 1.535069 0.000000 16 C 5.456883 2.975879 2.527189 1.506703 2.481804 17 C 7.230696 4.806030 4.827240 3.916559 4.667304 18 C 6.670961 4.391142 4.280520 3.673819 4.351484 19 C 10.335328 8.959394 8.936855 8.923736 9.274896 20 C 7.370389 5.364966 5.292841 4.938519 5.488153 21 C 8.349564 6.398542 6.529773 6.144865 6.774797 22 C 9.219741 7.474821 7.595537 7.342151 7.890762 23 C 9.218226 7.666771 7.632421 7.541542 7.939998 24 C 8.339244 6.828851 6.607386 6.601065 6.881260 25 C 7.372524 5.635390 5.354630 5.241001 5.571259 26 C 3.312732 2.514788 1.525449 2.537097 3.000092 27 C 3.714726 3.580271 2.535294 3.621696 3.665542 28 C 4.381193 4.715811 3.805695 4.765107 4.657536 29 C 4.703038 5.072918 4.347160 5.118546 5.098348 30 C 4.386489 4.384754 3.844005 4.416998 4.641240 31 C 3.696653 3.103812 2.557418 3.121889 3.619733 32 H 3.128811 4.457660 5.221269 6.625648 7.626157 33 H 1.080463 2.866002 3.582468 4.881409 5.917496 34 H 4.338335 2.647761 1.931231 2.503916 3.102244 35 H 4.929650 2.743645 2.164489 1.092105 2.154425 36 H 8.154755 5.767002 5.886579 4.952447 5.664170 37 H 8.592953 6.547787 6.816102 6.306862 7.048659 38 H 10.053820 8.333400 8.555026 8.272103 8.869211 39 H 8.586228 7.286617 6.950377 7.077770 7.223750 40 H 6.827521 5.151469 4.641227 4.617596 4.798682 41 H 3.987641 3.823204 2.730369 3.865651 3.818623 42 H 5.533652 6.119654 5.429922 6.168926 6.062162 43 H 5.039574 5.061269 4.689257 5.087832 5.352305 44 H 2.734935 1.090096 2.183880 2.822811 4.232999 45 H 3.301404 1.089498 2.177312 2.731745 4.177413 46 H 6.054642 4.216481 2.778103 2.167473 1.091062 47 H 6.849328 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718317 3.028604 2.501399 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198009 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158730 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308128 6.777409 27 C 4.880026 7.248862 6.573118 10.557989 7.394237 28 C 6.129724 8.535388 7.921593 11.895698 8.771850 29 C 6.575767 8.987859 8.559759 12.934504 9.560390 30 C 5.868090 8.212981 7.964358 12.740866 9.099208 31 C 4.528527 6.855002 6.612110 11.494059 7.768917 32 H 6.749536 7.925253 7.022337 8.811614 7.094429 33 H 5.745179 7.656573 7.228633 11.258651 8.076325 34 H 2.469005 4.220079 3.205841 7.110674 3.805753 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743573 2.723888 4.582663 2.157449 38 H 6.860643 5.068822 4.645556 2.670835 3.401869 39 H 6.182471 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903653 7.155054 6.305175 9.805948 6.940202 42 H 7.639349 10.053367 9.635628 13.953597 10.630647 43 H 6.506938 8.764963 8.657318 13.625820 9.867033 44 H 3.398069 5.168817 5.020389 9.876400 6.134007 45 H 2.560504 3.945790 3.543692 8.122138 4.482043 46 H 2.769921 4.798392 4.201924 8.595213 5.103479 47 H 2.685973 4.466554 4.389348 9.435890 5.581492 48 H 3.436685 5.699905 5.408051 10.257120 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082735 9.042482 7.942117 6.732803 27 C 8.717604 9.627891 9.390104 8.176941 7.091260 28 C 10.097777 11.009911 10.750468 9.516764 8.453453 29 C 10.848437 11.859605 11.726859 10.548766 9.404948 30 C 10.320835 11.430486 11.459388 10.376039 9.145161 31 C 8.966045 10.097992 10.185429 9.152697 7.891691 32 H 7.855164 8.292074 8.021371 7.269253 6.775080 33 H 9.084523 10.038661 10.091998 9.194000 8.147659 34 H 5.126734 6.014301 5.856829 4.743234 3.560500 35 H 6.797683 8.066563 8.396304 7.543766 6.170798 36 H 2.929186 4.245964 5.260076 5.268890 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282467 9.078488 8.709045 7.443244 6.458462 42 H 11.925492 12.926101 12.765308 11.566965 10.444328 43 H 11.040965 12.202758 12.315645 11.279285 10.015947 44 H 7.088962 8.242595 8.555233 7.784564 6.554341 45 H 5.413289 6.510779 6.810497 6.097347 4.912094 46 H 6.457255 7.444841 7.323636 6.168258 4.937946 47 H 6.777348 7.933150 8.086316 7.122073 5.809967 48 H 7.837640 8.941639 8.944146 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656162 5.649895 6.484477 7.252526 7.258354 33 H 3.142398 3.628082 4.034499 4.052573 3.612989 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759144 4.034349 4.986160 5.041298 4.089312 36 H 7.308605 8.324101 9.605187 10.027076 9.207998 37 H 8.336860 9.153578 10.518962 11.155273 10.503658 38 H 10.057957 10.648565 12.032167 12.851702 12.376185 39 H 8.168844 8.220416 9.508629 10.633629 10.601872 40 H 5.918525 6.160967 7.501502 8.502974 8.335531 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902323 4.955988 4.024017 45 H 3.460243 4.489880 5.708542 6.125554 5.417828 46 H 3.319326 3.650753 4.733165 5.439833 5.223301 47 H 4.010573 4.727224 5.639675 5.964326 5.413311 48 H 2.673696 3.195870 3.932199 4.244263 3.860175 31 32 33 34 35 31 C 0.000000 32 H 6.509100 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949116 4.921876 0.000000 35 H 2.822892 7.125381 4.809200 3.502664 0.000000 36 H 7.853028 8.730485 8.587324 5.259500 5.208007 37 H 9.127647 8.313574 9.264203 5.654063 6.806384 38 H 11.028607 9.041858 10.877337 7.036118 8.933878 39 H 9.453474 7.321708 9.464017 5.025913 8.083234 40 H 7.140011 6.421435 7.561689 2.777079 5.630787 41 H 3.363077 5.298597 4.172479 3.177009 4.518753 42 H 3.383904 8.037462 4.816946 6.932151 6.048098 43 H 2.131886 8.047888 4.133108 6.555889 4.557093 44 H 2.787648 5.156052 2.701677 3.637423 2.575942 45 H 4.093567 4.586326 3.795193 2.552129 3.022839 46 H 4.244907 7.387751 6.231199 2.675526 3.059591 47 H 4.434738 8.578289 6.847060 3.910615 2.518632 48 H 3.076732 7.890725 5.746369 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317713 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280611 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230988 8.829827 10.121387 7.384024 5.482496 42 H 11.088498 12.237664 13.923289 11.611181 9.522249 43 H 9.710568 11.139580 13.116406 11.558324 9.249054 44 H 6.064599 7.097588 9.047581 8.299450 6.114785 45 H 4.854288 5.511646 7.327053 6.669250 4.602856 46 H 5.806699 6.889494 8.470142 6.394105 4.056555 47 H 5.354182 6.961426 8.863242 7.540304 5.150461 48 H 6.693275 8.112033 9.929972 8.103319 5.716669 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461777 5.954641 4.498825 0.000000 45 H 4.572742 7.183110 6.061510 1.771511 0.000000 46 H 3.491729 6.394760 6.057127 4.763916 4.402881 47 H 4.895607 6.878808 5.992306 4.923310 4.823436 48 H 3.557418 5.140400 4.555958 4.423719 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987660416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000002 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 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3113 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000451 -0.000000494 2 9 0.000000131 0.000000044 -0.000000072 3 9 0.000000657 0.000000840 0.000000351 4 8 0.000000175 0.000000278 0.000000065 5 7 -0.000000229 0.000000268 0.000000401 6 7 -0.000000250 -0.000000018 0.000000472 7 7 -0.000000391 0.000000455 0.000000838 8 7 -0.000000046 -0.000000247 -0.000000234 9 7 -0.000000374 -0.000000392 0.000000024 10 6 -0.000000377 0.000000241 0.000000677 11 6 -0.000000264 0.000000258 0.000000576 12 6 -0.000000206 -0.000000022 0.000000107 13 6 0.000000075 0.000000069 0.000000003 14 6 0.000000179 -0.000000057 -0.000000240 15 6 0.000000414 0.000000051 -0.000000382 16 6 0.000000005 -0.000000249 -0.000000332 17 6 -0.000000154 -0.000000589 -0.000000519 18 6 -0.000000131 -0.000000398 -0.000000278 19 6 -0.000000443 -0.000000302 -0.000000197 20 6 -0.000000215 -0.000000382 -0.000000284 21 6 -0.000000377 -0.000000588 -0.000000329 22 6 -0.000000389 -0.000000591 -0.000000254 23 6 -0.000000274 -0.000000400 -0.000000114 24 6 -0.000000147 -0.000000184 -0.000000074 25 6 -0.000000053 -0.000000207 -0.000000143 26 6 0.000000236 0.000000282 0.000000076 27 6 0.000000380 0.000000469 0.000000191 28 6 0.000000487 0.000000646 0.000000299 29 6 0.000000509 0.000000629 0.000000212 30 6 0.000000364 0.000000422 0.000000137 31 6 0.000000203 0.000000252 0.000000060 32 1 -0.000000434 0.000000302 0.000000841 33 1 -0.000000183 0.000000309 0.000000605 34 1 0.000000063 0.000000024 0.000000041 35 1 0.000000132 -0.000000135 -0.000000281 36 1 -0.000000299 -0.000000714 -0.000000574 37 1 -0.000000481 -0.000000721 -0.000000369 38 1 -0.000000574 -0.000000701 -0.000000276 39 1 -0.000000044 -0.000000040 -0.000000027 40 1 0.000000060 -0.000000061 -0.000000126 41 1 0.000000380 0.000000509 0.000000226 42 1 0.000000604 0.000000751 0.000000277 43 1 0.000000355 0.000000375 0.000000087 44 1 -0.000000216 -0.000000088 0.000000184 45 1 -0.000000229 -0.000000145 0.000000118 46 1 0.000000467 0.000000120 -0.000000335 47 1 0.000000474 -0.000000071 -0.000000578 48 1 0.000000529 0.000000159 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000841 RMS 0.000000361 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 0.000000063 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= 1.64D-11 DEPred=-1.69D-11 R=-9.66D-01 Trust test=-9.66D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.70136850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 -0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71102 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 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0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000027 0.000004 NO Predicted change in Energy=-2.605662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928275 6.666309 2 9 0 -2.012109 10.806888 2.820653 3 9 0 2.347910 9.408345 -0.072990 4 8 0 1.087458 8.426201 4.446908 5 7 0 1.127622 11.186064 5.097246 6 7 0 2.117682 10.906727 5.974695 7 7 0 2.737428 12.579379 4.591070 8 7 0 -0.487017 7.382607 6.488842 9 7 0 3.761066 4.252813 12.000379 10 6 0 3.055641 11.765419 5.631053 11 6 0 1.519793 12.182371 4.282825 12 6 0 -0.105016 10.428578 5.106140 13 6 0 -0.056467 9.192643 4.168624 14 6 0 -1.346579 8.331810 4.367057 15 6 0 -1.353540 7.107229 3.441427 16 6 0 -1.470725 7.876723 5.798014 17 6 0 -2.190364 7.236002 8.031298 18 6 0 -0.870751 7.018989 7.765150 19 6 0 2.981801 4.724033 11.286750 20 6 0 0.123773 6.437848 8.684457 21 6 0 -0.112278 6.381097 10.061844 22 6 0 0.818477 5.818539 10.917110 23 6 0 2.013404 5.306785 10.403166 24 6 0 2.264243 5.366872 9.030229 25 6 0 1.324746 5.928608 8.182386 26 6 0 0.058019 9.654068 2.719150 27 6 0 1.168244 9.311363 1.951937 28 6 0 1.265849 9.754701 0.644580 29 6 0 0.293959 10.539162 0.050143 30 6 0 -0.818768 10.888961 0.804433 31 6 0 -0.913272 10.444077 2.109452 32 1 0 4.001438 11.812044 6.151984 33 1 0 0.892560 12.581589 3.498859 34 1 0 0.947411 8.008133 5.317020 35 1 0 -2.208150 8.960411 4.132009 36 1 0 -2.740288 7.011972 8.932397 37 1 0 -1.024552 6.795704 10.475511 38 1 0 0.629799 5.780368 11.983604 39 1 0 3.192084 4.971427 8.633576 40 1 0 1.514471 5.970962 7.117144 41 1 0 1.950679 8.702561 2.383660 42 1 0 0.410661 10.865290 -0.976092 43 1 0 -1.614020 11.500614 0.395504 44 1 0 -0.926974 11.085895 4.822192 45 1 0 -0.255325 10.104965 6.135551 46 1 0 -0.463353 6.500789 3.615248 47 1 0 -2.237230 6.493059 3.627207 48 1 0 -1.365152 7.414048 2.394252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713651 5.416536 0.000000 4 O 4.654701 4.233166 4.794040 0.000000 5 N 5.467682 3.896737 5.601850 2.835735 0.000000 6 N 5.938950 5.197415 6.234793 3.090066 1.352097 7 N 7.652173 5.369749 5.653374 4.471249 2.188382 8 N 2.551974 5.244732 7.429540 2.781646 4.360033 9 N 9.344392 12.670944 13.203891 9.034393 10.132040 10 C 7.221339 5.873603 6.212309 4.052940 2.082753 11 C 6.630937 4.062540 5.230117 3.784528 1.345253 12 C 4.112747 3.000596 5.820748 2.422002 1.446810 13 C 4.043142 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993377 5.875558 2.437175 3.847286 15 C 3.701179 3.808747 5.598839 2.951127 5.053197 16 C 1.736481 4.212320 7.169137 2.944777 4.265468 17 C 1.719293 6.319321 9.539103 5.000854 5.934701 18 C 2.540949 6.332371 8.803705 4.101897 5.336265 19 C 8.190421 11.559198 12.303994 8.004874 9.138149 20 C 3.986013 7.618051 9.511230 4.779022 6.035010 21 C 4.702217 8.696657 10.859632 6.095024 7.019423 22 C 6.074578 9.922120 11.662254 6.981100 7.923176 23 C 6.760694 10.195606 11.255422 6.787130 7.968897 24 C 6.291613 9.297301 9.960376 5.634816 7.115002 25 C 4.977282 7.980000 9.017020 4.499785 6.098999 26 C 5.267772 2.371651 3.619395 2.356385 3.024302 27 C 6.426002 3.620209 2.345494 2.648570 3.661847 28 C 7.587514 4.072764 1.343772 4.031679 4.679118 29 C 7.827365 3.614604 2.347897 4.942246 5.156232 30 C 6.911639 2.344343 3.604156 4.792339 4.722812 31 C 5.598155 1.358265 4.058460 3.679462 3.693603 32 H 8.000000 6.947723 6.874753 4.781474 3.124603 33 H 6.828882 3.470826 4.994560 4.266619 2.134850 34 H 4.147487 4.777410 5.742316 0.975443 3.190615 35 H 2.841473 2.273227 6.216135 3.353442 4.124631 36 H 2.455447 7.230840 10.617408 6.063934 6.862372 37 H 4.426251 8.698374 11.378500 6.592659 7.268621 38 H 6.772884 10.779854 12.707304 8.000729 8.768768 39 H 7.115429 9.743014 9.808321 5.821779 7.442402 40 H 4.917065 7.367685 8.013004 3.652492 5.605972 41 H 6.571878 4.508087 2.586707 2.253557 3.769451 42 H 8.859226 4.504276 2.586739 5.984659 6.123918 43 H 7.343921 2.553640 4.504882 5.758808 5.451782 44 H 4.190489 2.293800 6.123875 3.357492 2.075344 45 H 3.522635 3.816744 6.768167 2.733648 2.039459 46 H 4.200984 4.644622 5.473589 2.608426 5.165203 47 H 3.440683 4.394353 6.573724 3.932238 5.958820 48 H 4.593708 3.480192 4.883782 3.354571 5.267656 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412282 6.403517 0.000000 9 N 9.126015 11.192738 7.630128 0.000000 10 C 1.317273 1.358438 5.700463 9.874472 0.000000 11 C 2.201627 1.317294 5.650799 11.289899 2.085759 12 C 2.433804 3.601489 3.366858 10.030812 3.471660 13 C 3.305587 4.410702 2.974058 10.015582 4.294542 14 C 4.606062 5.896706 2.478267 10.049570 5.724238 15 C 5.736116 6.928357 3.180162 10.371236 6.777468 16 C 4.699873 6.424970 1.299644 8.886714 5.969742 17 C 6.021885 8.041765 2.302618 7.750647 7.334669 18 C 5.220247 7.349264 1.381460 6.858763 6.519166 19 C 8.196971 10.324645 6.490041 1.156965 9.031804 20 C 5.593690 7.829777 2.467054 5.385129 6.804568 21 C 6.492984 8.744649 3.729584 4.826002 7.658887 22 C 7.211453 9.455692 4.874441 3.504825 8.265149 23 C 7.140139 9.337842 5.087541 2.591576 8.097733 24 C 6.328330 8.482352 4.253383 3.507620 7.288492 25 C 5.503119 7.689342 2.874837 4.829184 6.601035 26 C 4.050919 4.386429 4.434769 11.359019 4.682170 27 C 4.430486 4.484115 5.200337 11.544819 4.808383 28 C 5.519322 5.071404 6.546356 12.862777 5.666679 29 C 6.209782 5.545543 7.213225 13.940845 6.346428 30 C 5.945979 5.462844 6.687084 13.797193 6.251038 31 C 4.933643 4.903627 5.360350 12.570267 5.468079 32 H 2.097514 2.150111 6.315031 9.560516 1.080776 33 H 3.230457 2.143937 6.154076 12.242250 3.145043 34 H 3.194358 4.962606 1.955003 8.166172 4.319774 35 H 5.088857 6.145437 3.317594 10.940944 6.150016 36 H 6.893257 8.935800 3.344482 7.700200 8.190661 37 H 6.857951 9.068078 4.065332 5.629712 8.050765 38 H 8.037434 10.262466 5.831540 3.484040 9.058722 39 H 6.591797 8.627254 4.893819 3.489342 7.429139 40 H 5.102042 7.179683 2.528530 5.643156 6.177330 41 H 4.216844 4.530050 4.953500 10.749839 4.598652 42 H 7.157450 6.272579 8.286142 14.944526 7.173598 43 H 6.738374 6.140164 7.440221 14.700180 7.020458 44 H 3.260414 3.963805 4.084805 10.963353 4.120344 45 H 2.509952 4.179080 2.754947 9.207349 3.738197 46 H 5.625036 6.938767 3.005946 9.654509 6.645534 47 H 6.629965 7.919567 3.470374 10.540790 7.734834 48 H 6.094958 6.952540 4.187813 11.337953 6.996764 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801042 2.546402 1.563585 0.000000 15 C 5.892458 3.919368 2.561282 1.535069 0.000000 16 C 5.456885 2.975873 2.527189 1.506703 2.481805 17 C 7.230690 4.806014 4.827237 3.916559 4.667308 18 C 6.670967 4.391126 4.280518 3.673819 4.351488 19 C 10.335339 8.959364 8.936849 8.923737 9.274906 20 C 7.370398 5.364944 5.292838 4.938519 5.488158 21 C 8.349580 6.398528 6.529775 6.144867 6.774800 22 C 9.219758 7.474803 7.595537 7.342152 7.890767 23 C 9.218237 7.666743 7.632416 7.541543 7.940007 24 C 8.339249 6.828816 6.607377 6.601066 6.881272 25 C 7.372528 5.635356 5.354621 5.241001 5.571270 26 C 3.312730 2.514790 1.525449 2.537097 3.000096 27 C 3.714743 3.580274 2.535293 3.621693 3.665541 28 C 4.381199 4.715814 3.805695 4.765106 4.657538 29 C 4.703021 5.072920 4.347160 5.118546 5.098356 30 C 4.386456 4.384755 3.844005 4.417001 4.641252 31 C 3.696624 3.103813 2.557418 3.121891 3.619744 32 H 3.128811 4.457660 5.221262 6.625653 7.626152 33 H 1.080463 2.866002 3.582484 4.881407 5.917507 34 H 4.338369 2.647759 1.931231 2.503915 3.102234 35 H 4.929638 2.743651 2.164488 1.092105 2.154425 36 H 8.154743 5.766984 5.886575 4.952447 5.664176 37 H 8.592975 6.547783 6.816108 6.306864 7.048660 38 H 10.053841 8.333386 8.555028 8.272105 8.869215 39 H 8.586228 7.286575 6.950364 7.077770 7.223764 40 H 6.827517 5.151429 4.641212 4.617596 4.798696 41 H 3.987677 3.823207 2.730368 3.865647 3.818615 42 H 5.533633 6.119656 5.429922 6.168927 6.062170 43 H 5.039529 5.061269 4.689257 5.087836 5.352320 44 H 2.734931 1.090096 2.183881 2.822801 4.232996 45 H 3.301401 1.089498 2.177310 2.731756 4.177416 46 H 6.054660 4.216479 2.778104 2.167474 1.091062 47 H 6.849331 4.714011 3.512352 2.172934 1.092074 48 H 5.884430 4.246136 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028601 2.501398 3.717469 1.398620 22 C 5.973417 4.403434 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434612 2.793559 24 C 5.540447 4.933055 3.762726 2.453572 2.418297 25 C 4.158731 3.753413 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308128 6.777409 27 C 4.880027 7.248862 6.573122 10.557998 7.394243 28 C 6.129724 8.535388 7.921597 11.895709 8.771857 29 C 6.575767 8.987857 8.559761 12.934510 9.560393 30 C 5.868090 8.212975 7.964356 12.740865 9.099207 31 C 4.528526 6.854996 6.612106 11.494054 7.768913 32 H 6.749564 7.925301 7.022387 8.811661 7.094483 33 H 5.745172 7.656548 7.228625 11.258657 8.076324 34 H 2.469009 4.220086 3.205848 7.110677 3.805759 35 H 2.119846 4.263609 4.330989 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596965 2.931542 37 H 4.821478 2.743566 2.723888 4.582662 2.157449 38 H 6.860644 5.068818 4.645556 2.670835 3.401869 39 H 6.182472 5.870417 4.631772 2.672967 3.401105 40 H 3.779342 4.020175 2.684690 4.592766 2.146740 41 H 4.903654 7.155057 6.305181 9.805962 6.940212 42 H 7.639350 10.053365 9.635630 13.953605 10.630652 43 H 6.506937 8.764955 8.657314 13.625816 9.867029 44 H 3.398041 5.168771 5.020348 9.876352 6.133963 45 H 2.560507 3.945781 3.543669 8.122085 4.482007 46 H 2.769921 4.798396 4.201927 8.595225 5.103485 47 H 2.685975 4.466562 4.389355 9.435907 5.581502 48 H 3.436686 5.699909 5.408054 10.257129 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040927 9.082738 9.042483 7.942115 6.732800 27 C 8.717614 9.627902 9.390112 8.176946 7.091264 28 C 10.097787 11.009922 10.750478 9.516772 8.453459 29 C 10.848442 11.859611 11.726864 10.548770 9.404951 30 C 10.320835 11.430485 11.459387 10.376037 9.145160 31 C 8.966043 10.097989 10.185425 9.152692 7.891686 32 H 7.855244 8.292151 8.021422 7.269277 6.775104 33 H 9.084524 10.038664 10.092002 9.194004 8.147660 34 H 5.126748 6.014312 5.856833 4.743229 3.560495 35 H 6.797683 8.066562 8.396303 7.543765 6.170797 36 H 2.929180 4.245960 5.260078 5.268895 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282481 9.078504 8.709058 7.443253 6.458469 42 H 11.925498 12.926108 12.765315 11.566972 10.444333 43 H 11.040961 12.202754 12.315641 11.279282 10.015943 44 H 7.088922 8.242552 8.555186 7.784515 6.554293 45 H 5.413265 6.510745 6.810448 6.097287 4.912038 46 H 6.457259 7.444847 7.323647 6.168272 4.937959 47 H 6.777353 7.933159 8.086331 7.122093 5.809986 48 H 7.837643 8.941644 8.944154 7.835791 6.553211 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656126 5.649849 6.484413 7.252454 7.258290 33 H 3.142418 3.628133 4.034545 4.052589 3.612973 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759140 4.034342 4.986153 5.041293 4.089309 36 H 7.308600 8.324101 9.605186 10.027072 9.207990 37 H 8.336866 9.153590 10.518973 11.155279 10.503659 38 H 10.057962 10.648577 12.032180 12.851708 12.376184 39 H 8.168839 8.220419 9.508636 10.633632 10.601870 40 H 5.918519 6.160967 7.501505 8.502976 8.335529 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728210 3.972061 4.902346 4.956011 4.024038 45 H 3.460244 4.489876 5.708539 6.125556 5.417835 46 H 3.319335 3.650759 4.733175 5.439849 5.223318 47 H 4.010575 4.727221 5.639674 5.964332 5.413321 48 H 2.673698 3.195863 3.932197 4.244271 3.860192 31 32 33 34 35 31 C 0.000000 32 H 6.509054 0.000000 33 H 3.124171 4.158893 0.000000 34 H 4.436717 4.949140 4.921912 0.000000 35 H 2.822890 7.125384 4.809180 3.502664 0.000000 36 H 7.853019 8.730536 8.587290 5.259507 5.208005 37 H 9.127647 8.313671 9.264203 5.654082 6.806385 38 H 11.028605 9.041949 10.877341 7.036132 8.933878 39 H 9.453467 7.321707 9.464022 5.025901 8.083232 40 H 7.140005 6.421431 7.561689 2.777061 5.630786 41 H 3.363077 5.298563 4.172547 3.177008 4.518746 42 H 3.383904 8.037381 4.816960 6.932151 6.048093 43 H 2.131886 8.047821 4.133070 6.555889 4.557092 44 H 2.787665 5.156054 2.701669 3.637416 2.575936 45 H 4.093576 4.586329 3.795188 2.552111 3.022865 46 H 4.244922 7.387748 6.231226 2.675514 3.059591 47 H 4.434747 8.578291 6.847062 3.910608 2.518631 48 H 3.076748 7.890704 5.746382 3.774051 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317698 0.000000 38 H 4.710011 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741500 4.290159 4.949889 2.472453 0.000000 41 H 8.230991 8.829844 10.121406 7.384030 5.482497 42 H 11.088494 12.237671 13.923296 11.611187 9.522254 43 H 9.710557 11.139577 13.116402 11.558320 9.249051 44 H 6.064548 7.097554 9.047540 8.299399 6.114737 45 H 4.854277 5.511640 7.327026 6.669181 4.602791 46 H 5.806705 6.889494 8.470146 6.394122 4.056573 47 H 5.354193 6.961426 8.863248 7.540328 5.150486 48 H 6.693280 8.112034 9.929975 8.103331 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461795 5.954665 4.498843 0.000000 45 H 4.572732 7.183112 6.061520 1.771511 0.000000 46 H 3.491727 6.394777 6.057147 4.763912 4.402873 47 H 4.895598 6.878815 5.992320 4.923303 4.823444 48 H 3.557402 5.140409 4.555979 4.423726 4.740261 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307479 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4991551913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000005 -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 3.33D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2387 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000092 -0.000000572 -0.000000545 2 9 0.000000107 0.000000018 0.000000026 3 9 0.000000624 0.000000853 0.000000377 4 8 0.000000197 -0.000000073 0.000000143 5 7 -0.000000377 -0.000000069 0.000000345 6 7 -0.000000286 0.000000330 0.000000377 7 7 -0.000000086 0.000000056 0.000000665 8 7 0.000000047 -0.000000127 -0.000000215 9 7 -0.000000389 -0.000000343 -0.000000078 10 6 -0.000000259 0.000000488 0.000000985 11 6 -0.000000428 0.000000408 0.000000711 12 6 -0.000000145 -0.000000068 0.000000164 13 6 0.000000053 0.000000241 0.000000090 14 6 0.000000104 -0.000000086 -0.000000296 15 6 0.000000403 0.000000037 -0.000000399 16 6 0.000000082 -0.000000151 -0.000000321 17 6 -0.000000213 -0.000000505 -0.000000435 18 6 -0.000000190 -0.000000444 -0.000000318 19 6 -0.000000348 -0.000000465 0.000000017 20 6 -0.000000175 -0.000000417 -0.000000333 21 6 -0.000000387 -0.000000553 -0.000000257 22 6 -0.000000458 -0.000000532 -0.000000217 23 6 -0.000000297 -0.000000356 -0.000000195 24 6 -0.000000143 -0.000000193 -0.000000173 25 6 -0.000000091 -0.000000214 -0.000000135 26 6 0.000000187 0.000000292 0.000000116 27 6 0.000000373 0.000000518 0.000000239 28 6 0.000000506 0.000000665 0.000000246 29 6 0.000000484 0.000000592 0.000000220 30 6 0.000000363 0.000000382 0.000000087 31 6 0.000000268 0.000000214 0.000000104 32 1 -0.000000468 0.000000352 0.000000885 33 1 -0.000000197 0.000000284 0.000000449 34 1 0.000000127 0.000000222 0.000000025 35 1 0.000000105 -0.000000098 -0.000000290 36 1 -0.000000293 -0.000000776 -0.000000597 37 1 -0.000000467 -0.000000707 -0.000000371 38 1 -0.000000562 -0.000000703 -0.000000268 39 1 -0.000000030 -0.000000079 -0.000000037 40 1 0.000000060 -0.000000093 -0.000000152 41 1 0.000000400 0.000000565 0.000000238 42 1 0.000000590 0.000000743 0.000000280 43 1 0.000000332 0.000000362 0.000000071 44 1 -0.000000123 -0.000000015 -0.000000037 45 1 -0.000000369 -0.000000206 0.000000069 46 1 0.000000466 0.000000124 -0.000000344 47 1 0.000000462 -0.000000062 -0.000000566 48 1 0.000000535 0.000000163 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000082 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 1.50D-11 DEPred=-2.61D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.45201545D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848638D-03 Quartic linear search produced a step of -0.66410. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 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1.89779 A21 1.91801 0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 -0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 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3.13855 D100 0.00367 0.00000 -0.00000 -0.00000 -0.00000 0.00367 D101 -3.12496 -0.00000 -0.00000 0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 0.00000 0.00000 0.01309 D103 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D104 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 0.00000 -0.01407 D106 3.12418 0.00000 0.00000 -0.00000 0.00000 3.12418 D107 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D108 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00027 D109 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 0.00000 -0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D116 3.14061 0.00000 0.00000 -0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.712766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973646 7.928263 6.666304 2 9 0 -2.012120 10.806877 2.820643 3 9 0 2.347912 9.408354 -0.072989 4 8 0 1.087457 8.426213 4.446910 5 7 0 1.127616 11.186064 5.097257 6 7 0 2.117652 10.906732 5.974735 7 7 0 2.737444 12.579362 4.591106 8 7 0 -0.487013 7.382613 6.488840 9 7 0 3.761072 4.252812 12.000371 10 6 0 3.055625 11.765413 5.631107 11 6 0 1.519814 12.182359 4.282835 12 6 0 -0.105028 10.428588 5.106131 13 6 0 -0.056471 9.192649 4.168620 14 6 0 -1.346579 8.331811 4.367054 15 6 0 -1.353537 7.107230 3.441424 16 6 0 -1.470723 7.876723 5.798011 17 6 0 -2.190361 7.235992 8.031293 18 6 0 -0.870747 7.018990 7.765146 19 6 0 2.981806 4.724033 11.286743 20 6 0 0.123779 6.437851 8.684453 21 6 0 -0.112254 6.381137 10.061845 22 6 0 0.818501 5.818578 10.917110 23 6 0 2.013410 5.306786 10.403160 24 6 0 2.264230 5.366837 9.030218 25 6 0 1.324734 5.928574 8.182375 26 6 0 0.058016 9.654070 2.719146 27 6 0 1.168244 9.311370 1.951935 28 6 0 1.265848 9.754704 0.644577 29 6 0 0.293954 10.539157 0.050136 30 6 0 -0.818777 10.888951 0.804424 31 6 0 -0.913280 10.444070 2.109444 32 1 0 4.001409 11.812038 6.152062 33 1 0 0.892604 12.581571 3.498848 34 1 0 0.947412 8.008150 5.317025 35 1 0 -2.208153 8.960409 4.132007 36 1 0 -2.740285 7.011954 8.932391 37 1 0 -1.024513 6.795775 10.475514 38 1 0 0.629839 5.780436 11.983608 39 1 0 3.192058 4.971362 8.633561 40 1 0 1.514444 5.970901 7.117130 41 1 0 1.950682 8.702574 2.383662 42 1 0 0.410654 10.865283 -0.976100 43 1 0 -1.614033 11.500597 0.395491 44 1 0 -0.926976 11.085910 4.822164 45 1 0 -0.255359 10.104981 6.135541 46 1 0 -0.463347 6.500794 3.615243 47 1 0 -2.237224 6.493057 3.627204 48 1 0 -1.365151 7.414051 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654699 4.233165 4.794042 0.000000 5 N 5.467680 3.896754 5.601860 2.835726 0.000000 6 N 5.938927 5.197430 6.234832 3.090068 1.352097 7 N 7.652171 5.369786 5.653389 4.471229 2.188382 8 N 2.551974 5.244731 7.429538 2.781643 4.360019 9 N 9.344390 12.670948 13.203888 9.034393 10.132031 10 C 7.221320 5.873630 6.212351 4.052933 2.082753 11 C 6.630946 4.062575 5.230111 3.784506 1.345254 12 C 4.112753 3.000593 5.820746 2.422003 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875559 2.437175 3.847285 15 C 3.701176 3.808739 5.598839 2.951131 5.053196 16 C 1.736481 4.212319 7.169136 2.944775 4.265461 17 C 1.719293 6.319324 9.539102 5.000852 5.934695 18 C 2.540948 6.332372 8.803703 4.101893 5.336252 19 C 8.190419 11.559202 12.303991 8.004874 9.138140 20 C 3.986012 7.618052 9.511228 4.779019 6.034997 21 C 4.702219 8.696647 10.859619 6.095009 7.019382 22 C 6.074578 9.922112 11.662241 6.981087 7.923140 23 C 6.760692 10.195609 11.255419 6.787129 7.968886 24 C 6.291609 9.297313 9.960384 5.634828 7.115018 25 C 4.977278 7.980013 9.017029 4.499800 6.099017 26 C 5.267774 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648571 3.661855 28 C 7.587516 4.072764 1.343772 4.031681 4.679130 29 C 7.827366 3.614604 2.347897 4.942247 5.156250 30 C 6.911641 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999972 6.947750 6.874810 4.781471 3.124604 33 H 6.828906 3.470868 4.994522 4.266590 2.134850 34 H 4.147486 4.777408 5.742319 0.975443 3.190597 35 H 2.841473 2.273224 6.216138 3.353442 4.124633 36 H 2.455449 7.230845 10.617408 6.063932 6.862368 37 H 4.426254 8.698353 11.378477 6.592632 7.268558 38 H 6.772886 10.779841 12.707285 8.000710 8.768718 39 H 7.115425 9.743034 9.808338 5.821803 7.442439 40 H 4.917059 7.367708 8.013025 3.652527 5.606019 41 H 6.571879 4.508087 2.586707 2.253559 3.769451 42 H 8.859228 4.504276 2.586739 5.984660 6.123937 43 H 7.343924 2.553641 4.504882 5.758809 5.451804 44 H 4.190519 2.293792 6.123856 3.357491 2.075344 45 H 3.522626 3.816728 6.768173 2.733659 2.039459 46 H 4.200981 4.644614 5.473586 2.608430 5.165200 47 H 3.440678 4.394344 6.573725 3.932241 5.958819 48 H 4.593705 3.480180 4.883785 3.354576 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412255 6.403493 0.000000 9 N 9.125994 11.192696 7.630128 0.000000 10 C 1.317273 1.358438 5.700432 9.874430 0.000000 11 C 2.201627 1.317294 5.650786 11.289876 2.085760 12 C 2.433803 3.601490 3.366862 10.030827 3.471661 13 C 3.305592 4.410700 2.974058 10.015585 4.294546 14 C 4.606056 5.896706 2.478267 10.049570 5.724234 15 C 5.736116 6.928356 3.180164 10.371234 6.777469 16 C 4.699853 6.424960 1.299645 8.886714 5.969723 17 C 6.021855 8.041751 2.302619 7.750645 7.334638 18 C 5.220214 7.349239 1.381459 6.858762 6.519130 19 C 8.196948 10.324605 6.490041 1.156965 9.031761 20 C 5.593657 7.829744 2.467054 5.385128 6.804525 21 C 6.492915 8.744584 3.729579 4.826003 7.658807 22 C 7.211392 9.455626 4.874438 3.504825 8.265071 23 C 7.140112 9.337802 5.087540 2.591576 8.097689 24 C 6.328341 8.482345 4.253386 3.507619 7.288487 25 C 5.503131 7.689340 2.874842 4.829183 6.601034 26 C 4.050941 4.386446 4.434768 11.359021 4.682195 27 C 4.430516 4.484125 5.200335 11.544818 4.808413 28 C 5.519359 5.071427 6.546354 12.862776 5.666721 29 C 6.209819 5.545582 7.213223 13.940845 6.346476 30 C 5.946011 5.462889 6.687082 13.797195 6.251084 31 C 4.933668 4.903662 5.360348 12.570269 5.468113 32 H 2.097515 2.150111 6.314995 9.560459 1.080776 33 H 3.230456 2.143937 6.154069 12.242232 3.145044 34 H 3.194342 4.962575 1.954999 8.166171 4.319750 35 H 5.088851 6.145447 3.317594 10.940945 6.150016 36 H 6.893226 8.935788 3.344482 7.700195 8.190630 37 H 6.857854 9.067990 4.065323 5.629714 8.050659 38 H 8.037353 10.262381 5.831535 3.484040 9.058623 39 H 6.591838 8.627270 4.893825 3.489341 7.429165 40 H 5.102093 7.179713 2.528539 5.643156 6.177369 41 H 4.216871 4.530042 4.953498 10.749837 4.598672 42 H 7.157490 6.272622 8.286140 14.944526 7.173652 43 H 6.738405 6.140217 7.440220 14.700183 7.020505 44 H 3.260411 3.963806 4.084824 10.963379 4.120343 45 H 2.509949 4.179080 2.754954 9.207379 3.738195 46 H 5.625038 6.938758 3.005949 9.654507 6.645532 47 H 6.629960 7.919567 3.470376 10.540786 7.734831 48 H 6.094967 6.952547 4.187815 11.337952 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801044 2.546401 1.563585 0.000000 15 C 5.892457 3.919368 2.561282 1.535069 0.000000 16 C 5.456883 2.975876 2.527189 1.506703 2.481805 17 C 7.230690 4.806023 4.827239 3.916559 4.667307 18 C 6.670956 4.391133 4.280518 3.673819 4.351488 19 C 10.335317 8.959378 8.936852 8.923737 9.274905 20 C 7.370382 5.364953 5.292839 4.938519 5.488158 21 C 8.349537 6.398516 6.529763 6.144862 6.774804 22 C 9.219715 7.474796 7.595528 7.342148 7.890770 23 C 9.218216 7.666756 7.632419 7.541543 7.940006 24 C 8.339253 6.828849 6.607392 6.601069 6.881266 25 C 7.372537 5.635391 5.354638 5.241005 5.571264 26 C 3.312737 2.514789 1.525448 2.537096 3.000093 27 C 3.714737 3.580272 2.535294 3.621695 3.665541 28 C 4.381202 4.715812 3.805695 4.765106 4.657537 29 C 4.703040 5.072918 4.347159 5.118545 5.098351 30 C 4.386486 4.384753 3.844005 4.416999 4.641245 31 C 3.696650 3.103811 2.557417 3.121889 3.619737 32 H 3.128811 4.457660 5.221267 6.625648 7.626154 33 H 1.080463 2.866002 3.582476 4.881413 5.917505 34 H 4.338342 2.647759 1.931231 2.503917 3.102242 35 H 4.929650 2.743647 2.164488 1.092105 2.154425 36 H 8.154747 5.766995 5.886578 4.952447 5.664173 37 H 8.592913 6.547751 6.816085 6.306854 7.048665 38 H 10.053784 8.333368 8.555013 8.272099 8.869220 39 H 8.586250 7.286622 6.950389 7.077777 7.223756 40 H 6.827552 5.151484 4.641244 4.617604 4.798685 41 H 3.987657 3.823207 2.730369 3.865649 3.818619 42 H 5.533653 6.119654 5.429922 6.168926 6.062165 43 H 5.039567 5.061267 4.689256 5.087833 5.352312 44 H 2.734933 1.090096 2.183881 2.822810 4.233001 45 H 3.301403 1.089498 2.177311 2.731747 4.177412 46 H 6.054651 4.216481 2.778104 2.167474 1.091062 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884433 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607512 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718315 3.028605 2.501398 3.717469 1.398620 22 C 5.973414 4.403436 3.772191 2.452458 2.418862 23 C 6.320692 5.198007 4.267214 1.434613 2.793558 24 C 5.540449 4.933050 3.762725 2.453572 2.418296 25 C 4.158733 3.753407 2.486609 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308130 6.777409 27 C 4.880027 7.248863 6.573120 10.557997 7.394242 28 C 6.129724 8.535389 7.921595 11.895708 8.771855 29 C 6.575767 8.987858 8.559760 12.934510 9.560392 30 C 5.868089 8.212977 7.964356 12.740866 9.099207 31 C 4.528525 6.854998 6.612106 11.494057 7.768914 32 H 6.749540 7.925258 7.022340 8.811603 7.094428 33 H 5.745178 7.656563 7.228625 11.258641 8.076317 34 H 2.469008 4.220083 3.205844 7.110676 3.805756 35 H 2.119846 4.263609 4.330989 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596960 2.931540 37 H 4.821471 2.743575 2.723887 4.582664 2.157448 38 H 6.860640 5.068822 4.645556 2.670835 3.401869 39 H 6.182475 5.870410 4.631771 2.672967 3.401105 40 H 3.779346 4.020166 2.684688 4.592767 2.146740 41 H 4.903655 7.155057 6.305180 9.805961 6.940210 42 H 7.639349 10.053365 9.635629 13.953605 10.630650 43 H 6.506936 8.764957 8.657314 13.625818 9.867029 44 H 3.398062 5.168803 5.020373 9.876378 6.133989 45 H 2.560502 3.945783 3.543679 8.122113 4.482024 46 H 2.769922 4.798395 4.201928 8.595224 5.103486 47 H 2.685975 4.466559 4.389354 9.435903 5.581500 48 H 3.436685 5.699907 5.408054 10.257128 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040915 9.082728 9.042484 7.942127 6.732813 27 C 8.717601 9.627890 9.390111 8.176957 7.091275 28 C 10.097774 11.009911 10.750477 9.516781 8.453469 29 C 10.848430 11.859601 11.726864 10.548780 9.404962 30 C 10.320824 11.430476 11.459388 10.376048 9.145171 31 C 8.966033 10.097981 10.185427 9.152704 7.891699 32 H 7.855145 8.292053 8.021363 7.269263 6.775095 33 H 9.084495 10.038635 10.091988 9.194010 8.147671 34 H 5.126731 6.014299 5.856832 4.743242 3.560511 35 H 6.797677 8.066558 8.396303 7.543769 6.170802 36 H 2.929188 4.245964 5.260073 5.268885 4.273243 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078491 8.709056 7.443263 6.458481 42 H 11.925486 12.926098 12.765314 11.566981 10.444343 43 H 11.040951 12.202746 12.315643 11.279293 10.015955 44 H 7.088929 8.242563 8.555212 7.784557 6.554338 45 H 5.413257 6.510747 6.810474 6.097336 4.912087 46 H 6.457264 7.444852 7.323646 6.168265 4.937952 47 H 6.777361 7.933165 8.086328 7.122080 5.809972 48 H 7.837645 8.941645 8.944153 7.835788 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656156 5.649888 6.484467 7.252514 7.258342 33 H 3.142410 3.628103 4.034520 4.052585 3.612992 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759141 4.034345 4.986156 5.041294 4.089309 36 H 7.308603 8.324102 9.605188 10.027074 9.207994 37 H 8.336843 9.153567 10.518951 11.155257 10.503637 38 H 10.057946 10.648560 12.032162 12.851692 12.376169 39 H 8.168861 8.220439 9.508655 10.633651 10.601889 40 H 5.918546 6.160992 7.501527 8.502997 8.335551 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955992 4.024020 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319331 3.650756 4.733171 5.439841 5.223309 47 H 4.010573 4.727222 5.639674 5.964328 5.413314 48 H 2.673695 3.195865 3.932196 4.244265 3.860182 31 32 33 34 35 31 C 0.000000 32 H 6.509091 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949116 4.921886 0.000000 35 H 2.822889 7.125382 4.809199 3.502664 0.000000 36 H 7.853023 8.730491 8.587311 5.259504 5.208006 37 H 9.127625 8.313544 9.264159 5.654056 6.806374 38 H 11.028590 9.041826 10.877299 7.036113 8.933872 39 H 9.453488 7.321731 9.464040 5.025925 8.083240 40 H 7.140028 6.421467 7.561721 2.777100 5.630795 41 H 3.363077 5.298593 4.172504 3.177011 4.518750 42 H 3.383904 8.037447 4.816957 6.932152 6.048094 43 H 2.131886 8.047875 4.133105 6.555889 4.557091 44 H 2.787650 5.156052 2.701674 3.637421 2.575943 45 H 4.093568 4.586327 3.795191 2.552123 3.022846 46 H 4.244914 7.387748 6.231212 2.675524 3.059591 47 H 4.434741 8.578287 6.847066 3.910615 2.518631 48 H 3.076739 7.890717 5.746379 3.774059 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317722 0.000000 38 H 4.710020 2.458077 0.000000 39 H 6.280605 4.949822 4.294459 0.000000 40 H 4.741485 4.290159 4.949890 2.472454 0.000000 41 H 8.230991 8.829821 10.121387 7.384051 5.482524 42 H 11.088496 12.237649 13.923280 11.611205 9.522274 43 H 9.710562 11.139557 13.116388 11.558340 9.249072 44 H 6.064584 7.097544 9.047541 8.299451 6.114796 45 H 4.854281 5.511606 7.327015 6.669246 4.602862 46 H 5.806702 6.889502 8.470154 6.394112 4.056558 47 H 5.354188 6.961440 8.863259 7.540309 5.150460 48 H 6.693278 8.112036 9.929979 8.103326 5.716673 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461782 5.954645 4.498827 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491729 6.394769 6.057137 4.763917 4.402877 47 H 4.895602 6.878810 5.992311 4.923310 4.823437 48 H 3.557409 5.140403 4.555967 4.423722 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307475 0.0724188 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989589259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-3235.chk" B after Tr= 0.000025 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000026 0.000005 -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 4.00D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2371 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3124 1504. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000181 -0.000000469 -0.000000479 2 9 0.000000036 0.000000065 -0.000000107 3 9 0.000000672 0.000000836 0.000000340 4 8 0.000000199 0.000000139 0.000000037 5 7 -0.000000340 0.000000367 0.000000266 6 7 -0.000000114 0.000000009 0.000000747 7 7 -0.000000546 0.000000313 0.000000702 8 7 -0.000000132 -0.000000218 -0.000000389 9 7 -0.000000438 -0.000000366 -0.000000086 10 6 -0.000000398 0.000000289 0.000000683 11 6 -0.000000171 0.000000260 0.000000521 12 6 -0.000000141 -0.000000071 0.000000145 13 6 -0.000000058 0.000000077 0.000000163 14 6 0.000000220 0.000000010 -0.000000244 15 6 0.000000311 0.000000043 -0.000000371 16 6 0.000000147 -0.000000296 -0.000000253 17 6 -0.000000221 -0.000000452 -0.000000495 18 6 -0.000000110 -0.000000457 -0.000000297 19 6 -0.000000329 -0.000000383 -0.000000032 20 6 -0.000000213 -0.000000360 -0.000000307 21 6 -0.000000392 -0.000000663 -0.000000238 22 6 -0.000000530 -0.000000543 -0.000000282 23 6 -0.000000238 -0.000000428 -0.000000118 24 6 -0.000000171 -0.000000156 -0.000000133 25 6 0.000000047 -0.000000152 -0.000000191 26 6 0.000000349 0.000000283 0.000000113 27 6 0.000000437 0.000000444 0.000000196 28 6 0.000000419 0.000000699 0.000000317 29 6 0.000000495 0.000000596 0.000000189 30 6 0.000000371 0.000000379 0.000000169 31 6 0.000000258 0.000000325 -0.000000059 32 1 -0.000000445 0.000000324 0.000000883 33 1 -0.000000120 0.000000276 0.000000597 34 1 0.000000088 0.000000117 -0.000000015 35 1 0.000000104 -0.000000123 -0.000000271 36 1 -0.000000307 -0.000000710 -0.000000593 37 1 -0.000000468 -0.000000770 -0.000000349 38 1 -0.000000591 -0.000000740 -0.000000256 39 1 0.000000013 -0.000000035 -0.000000042 40 1 0.000000092 -0.000000049 -0.000000111 41 1 0.000000397 0.000000541 0.000000268 42 1 0.000000595 0.000000736 0.000000301 43 1 0.000000335 0.000000359 0.000000098 44 1 -0.000000194 -0.000000108 0.000000132 45 1 -0.000000281 -0.000000102 0.000000141 46 1 0.000000507 0.000000118 -0.000000323 47 1 0.000000498 -0.000000073 -0.000000587 48 1 0.000000536 0.000000121 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000062 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= 1.82D-12 DEPred=-3.71D-11 R=-4.90D-02 Trust test=-4.90D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.20453220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37525 0.62475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 -0.00000 2.73407 R10 2.48929 0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 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0.00000 -0.88294 D7 -2.97946 -0.00000 0.00000 -0.00000 0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 -0.00000 -0.00000 -0.00000 3.11344 D10 -0.00335 -0.00000 -0.00000 0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 0.00000 0.00000 0.00000 -3.11111 D13 0.03751 0.00000 0.00000 0.00000 0.00000 0.03752 D14 -1.57937 -0.00000 0.00001 -0.00001 -0.00000 -1.57937 D15 2.56105 0.00000 0.00001 -0.00001 0.00000 2.56106 D16 0.51957 0.00000 0.00001 -0.00001 0.00000 0.51957 D17 1.52508 -0.00000 0.00001 -0.00001 -0.00000 1.52508 D18 -0.61768 -0.00000 0.00000 -0.00001 -0.00000 -0.61768 D19 -2.65917 -0.00000 0.00001 -0.00001 -0.00000 -2.65917 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D22 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00165 D23 -3.13604 0.00000 -0.00000 0.00000 0.00000 -3.13604 D24 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D25 3.13718 0.00000 -0.00000 -0.00000 -0.00000 3.13718 D26 -0.00631 0.00000 -0.00000 0.00000 0.00000 -0.00631 D27 -3.12038 0.00000 -0.00000 0.00001 0.00001 -3.12037 D28 0.01213 -0.00000 0.00000 -0.00000 -0.00000 0.01212 D29 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D30 0.90093 0.00000 0.00001 -0.00001 -0.00000 0.90092 D31 3.01875 0.00000 0.00001 -0.00001 -0.00000 3.01875 D32 -1.14635 0.00000 0.00001 -0.00001 -0.00000 -1.14635 D33 3.03098 -0.00000 0.00001 -0.00002 -0.00000 3.03098 D34 -1.13438 0.00000 0.00001 -0.00001 -0.00000 -1.13438 D35 0.98371 0.00000 0.00001 -0.00002 -0.00000 0.98371 D36 -1.16157 -0.00000 0.00001 -0.00002 -0.00000 -1.16158 D37 0.95625 0.00000 0.00001 -0.00002 -0.00000 0.95625 D38 3.07434 0.00000 0.00001 -0.00002 -0.00000 3.07434 D39 -1.04379 0.00000 0.00000 -0.00000 -0.00000 -1.04379 D40 1.08601 -0.00000 0.00000 -0.00001 -0.00000 1.08601 D41 -3.13219 0.00000 0.00000 -0.00001 -0.00000 -3.13220 D42 3.12548 -0.00000 0.00000 -0.00001 -0.00000 3.12548 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-0.01153 -0.00000 0.00000 0.00000 0.00000 -0.01153 D80 3.11119 0.00000 0.00000 0.00000 0.00000 3.11119 D81 -3.13011 0.00000 -0.00000 0.00000 0.00000 -3.13011 D82 0.00482 0.00000 -0.00000 0.00000 -0.00000 0.00482 D83 0.00845 -0.00000 -0.00000 0.00000 -0.00000 0.00845 D84 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D85 0.00650 0.00000 -0.00000 -0.00000 -0.00000 0.00650 D86 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D87 -3.11642 -0.00000 -0.00000 -0.00000 -0.00000 -3.11642 D88 0.01592 -0.00000 -0.00000 -0.00000 -0.00000 0.01592 D89 3.14034 -0.00000 -0.00000 0.00000 0.00000 3.14034 D90 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D91 0.00796 -0.00000 -0.00000 0.00000 -0.00000 0.00796 D92 -3.13066 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D93 3.13981 -0.00000 0.00000 -0.00000 -0.00000 3.13981 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D96 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D97 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D100 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D102 0.01309 -0.00000 -0.00000 -0.00000 -0.00000 0.01309 D103 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D104 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 -0.00000 0.00000 0.00000 -0.01407 D106 3.12418 0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D108 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D109 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 0.00000 0.00000 0.00071 D111 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D114 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000022 0.000004 NO Predicted change in Energy=-3.153133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928284 6.666317 2 9 0 -2.012121 10.806872 2.820633 3 9 0 2.347918 9.408337 -0.072984 4 8 0 1.087457 8.426221 4.446919 5 7 0 1.127615 11.186077 5.097251 6 7 0 2.117650 10.906751 5.974732 7 7 0 2.737447 12.579367 4.591088 8 7 0 -0.487014 7.382622 6.488848 9 7 0 3.761071 4.252781 12.000355 10 6 0 3.055624 11.765429 5.631098 11 6 0 1.519816 12.182364 4.282820 12 6 0 -0.105029 10.428601 5.106127 13 6 0 -0.056471 9.192656 4.168624 14 6 0 -1.346580 8.331820 4.367062 15 6 0 -1.353540 7.107235 3.441437 16 6 0 -1.470723 7.876737 5.798021 17 6 0 -2.190360 7.236009 8.031304 18 6 0 -0.870747 7.018999 7.765154 19 6 0 2.981805 4.724009 11.286732 20 6 0 0.123778 6.437852 8.684456 21 6 0 -0.112267 6.381099 10.061845 22 6 0 0.818487 5.818532 10.917105 23 6 0 2.013409 5.306771 10.403154 24 6 0 2.264242 5.366860 9.030217 25 6 0 1.324746 5.928605 8.182379 26 6 0 0.058017 9.654068 2.719147 27 6 0 1.168247 9.311365 1.951940 28 6 0 1.265852 9.754691 0.644579 29 6 0 0.293957 10.539138 0.050131 30 6 0 -0.818775 10.888935 0.804415 31 6 0 -0.913279 10.444063 2.109439 32 1 0 4.001408 11.812057 6.152055 33 1 0 0.892608 12.581571 3.498828 34 1 0 0.947412 8.008162 5.317035 35 1 0 -2.208153 8.960419 4.132014 36 1 0 -2.740284 7.011973 8.932402 37 1 0 -1.024537 6.795711 10.475516 38 1 0 0.629814 5.780360 11.983600 39 1 0 3.192079 4.971409 8.633559 40 1 0 1.514467 5.970960 7.117136 41 1 0 1.950687 8.702574 2.383672 42 1 0 0.410658 10.865256 -0.976107 43 1 0 -1.614032 11.500576 0.395478 44 1 0 -0.926976 11.085921 4.822152 45 1 0 -0.255364 10.105001 6.135538 46 1 0 -0.463350 6.500800 3.615257 47 1 0 -2.237226 6.493062 3.627222 48 1 0 -1.365157 7.414050 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467679 3.896758 5.601859 2.835727 0.000000 6 N 5.938925 5.197434 6.234833 3.090071 1.352097 7 N 7.652170 5.369789 5.653382 4.471227 2.188382 8 N 2.551974 5.244734 7.429535 2.781642 4.360027 9 N 9.344392 12.670957 13.203873 9.034391 10.132054 10 C 7.221318 5.873635 6.212349 4.052934 2.082754 11 C 6.630946 4.062579 5.230106 3.784504 1.345253 12 C 4.112753 3.000595 5.820745 2.422004 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993371 5.875560 2.437176 3.847285 15 C 3.701176 3.808732 5.598841 2.951133 5.053197 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319329 9.539101 5.000850 5.934699 18 C 2.540949 6.332378 8.803701 4.101893 5.336262 19 C 8.190421 11.559211 12.303979 8.004872 9.138163 20 C 3.986013 7.618059 9.511222 4.779018 6.035012 21 C 4.702220 8.696669 10.859624 6.095019 7.019424 22 C 6.074579 9.922133 11.662243 6.981096 7.923181 23 C 6.760694 10.195618 11.255408 6.787127 7.968907 24 C 6.291611 9.297308 9.960361 5.634814 7.115014 25 C 4.977280 7.980005 9.017008 4.499784 6.099007 26 C 5.267775 2.371651 3.619395 2.356385 3.024313 27 C 6.426004 3.620209 2.345494 2.648570 3.661854 28 C 7.587517 4.072764 1.343772 4.031680 4.679130 29 C 7.827368 3.614604 2.347897 4.942246 5.156252 30 C 6.911643 2.344343 3.604156 4.792339 4.722835 31 C 5.598159 1.358265 4.058460 3.679462 3.693623 32 H 7.999970 6.947755 6.874810 4.781473 3.124604 33 H 6.828907 3.470872 4.994515 4.266588 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190599 35 H 2.841473 2.273222 6.216142 3.353443 4.124632 36 H 2.455448 7.230850 10.617406 6.063930 6.862373 37 H 4.426256 8.698389 11.378494 6.592653 7.268618 38 H 6.772886 10.779870 12.707293 8.000724 8.768773 39 H 7.115427 9.743020 9.808304 5.821779 7.442418 40 H 4.917062 7.367687 8.012991 3.652493 5.605982 41 H 6.571880 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123939 43 H 7.343925 2.553640 4.504882 5.758809 5.451807 44 H 4.190522 2.293792 6.123852 3.357491 2.075344 45 H 3.522623 3.816728 6.768173 2.733662 2.039460 46 H 4.200982 4.644607 5.473584 2.608430 5.165200 47 H 3.440678 4.394339 6.573728 3.932242 5.958819 48 H 4.593705 3.480172 4.883790 3.354580 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412263 6.403498 0.000000 9 N 9.126022 11.192724 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874460 0.000000 11 C 2.201627 1.317294 5.650791 11.289900 2.085760 12 C 2.433804 3.601489 3.366871 10.030846 3.471661 13 C 3.305594 4.410699 2.974059 10.015588 4.294546 14 C 4.606057 5.896704 2.478267 10.049568 5.724235 15 C 5.736119 6.928355 3.180160 10.371221 6.777471 16 C 4.699854 6.424959 1.299644 8.886713 5.969724 17 C 6.021858 8.041755 2.302618 7.750648 7.334642 18 C 5.220224 7.349248 1.381460 6.858762 6.519140 19 C 8.196975 10.324631 6.490040 1.156965 9.031790 20 C 5.593674 7.829759 2.467054 5.385129 6.804542 21 C 6.492961 8.744631 3.729583 4.826003 7.658855 22 C 7.211438 9.455674 4.874441 3.504826 8.265121 23 C 7.140137 9.337826 5.087540 2.591576 8.097715 24 C 6.328338 8.482337 4.253382 3.507619 7.288482 25 C 5.503121 7.689325 2.874837 4.829183 6.601022 26 C 4.050943 4.386443 4.434768 11.359020 4.682196 27 C 4.430516 4.484119 5.200334 11.544810 4.808412 28 C 5.519360 5.071422 6.546352 12.862767 5.666721 29 C 6.209822 5.545581 7.213222 13.940839 6.346478 30 C 5.946015 5.462890 6.687082 13.797195 6.251087 31 C 4.933671 4.903663 5.360349 12.570272 5.468116 32 H 2.097515 2.150112 6.315002 9.560493 1.080776 33 H 3.230457 2.143937 6.154075 12.242253 3.145044 34 H 3.194345 4.962574 1.954999 8.166170 4.319751 35 H 5.088850 6.145445 3.317594 10.940945 6.150016 36 H 6.893229 8.935793 3.344482 7.700200 8.190634 37 H 6.857918 9.068059 4.065331 5.629713 8.050727 38 H 8.037414 10.262448 5.831539 3.484041 9.058691 39 H 6.591816 8.627241 4.893819 3.489340 7.429138 40 H 5.102053 7.179668 2.528529 5.643155 6.177325 41 H 4.216869 4.530033 4.953496 10.749825 4.598667 42 H 7.157493 6.272622 8.286139 14.944519 7.173654 43 H 6.738409 6.140220 7.440220 14.700185 7.020510 44 H 3.260412 3.963806 4.084834 10.963402 4.120343 45 H 2.509952 4.179082 2.754966 9.207405 3.738198 46 H 5.625041 6.938755 3.005943 9.654491 6.645533 47 H 6.629962 7.919565 3.470369 10.540768 7.734833 48 H 6.094971 6.952547 4.187812 11.337940 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230695 4.806028 4.827239 3.916559 4.667304 18 C 6.670965 4.391143 4.280521 3.673819 4.351483 19 C 10.335340 8.959397 8.936856 8.923735 9.274893 20 C 7.370396 5.364967 5.292842 4.938518 5.488150 21 C 8.349581 6.398552 6.529779 6.144867 6.774793 22 C 9.219759 7.474830 7.595542 7.342152 7.890758 23 C 9.218237 7.666774 7.632422 7.541542 7.939995 24 C 8.339247 6.828847 6.607383 6.601063 6.881258 25 C 7.372524 5.635384 5.354626 5.240999 5.571257 26 C 3.312735 2.514788 1.525449 2.537096 3.000092 27 C 3.714732 3.580271 2.535294 3.621696 3.665543 28 C 4.381198 4.715811 3.805695 4.765107 4.657537 29 C 4.703039 5.072918 4.347159 5.118545 5.098349 30 C 4.386488 4.384754 3.844005 4.416998 4.641240 31 C 3.696651 3.103812 2.557417 3.121888 3.619733 32 H 3.128812 4.457661 5.221268 6.625649 7.626157 33 H 1.080463 2.866002 3.582474 4.881411 5.917502 34 H 4.338342 2.647761 1.931231 2.503917 3.102244 35 H 4.929648 2.743645 2.164489 1.092105 2.154425 36 H 8.154753 5.767000 5.886578 4.952447 5.664170 37 H 8.592977 6.547803 6.816112 6.306866 7.048656 38 H 10.053843 8.333413 8.555033 8.272106 8.869207 39 H 8.586225 7.286607 6.950370 7.077767 7.223748 40 H 6.827511 5.151455 4.641217 4.617592 4.798682 41 H 3.987649 3.823204 2.730369 3.865651 3.818624 42 H 5.533653 6.119654 5.429922 6.168925 6.062162 43 H 5.039570 5.061268 4.689256 5.087831 5.352305 44 H 2.734932 1.090096 2.183880 2.822809 4.232998 45 H 3.301403 1.089498 2.177311 2.731745 4.177412 46 H 6.054648 4.216480 2.778103 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718319 3.028603 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198010 4.267215 1.434613 2.793558 24 C 5.540446 4.933054 3.762725 2.453572 2.418297 25 C 4.158729 3.753411 2.486609 3.719396 1.397762 26 C 3.869808 6.254696 5.767875 10.308130 6.777410 27 C 4.880026 7.248862 6.573119 10.557991 7.394239 28 C 6.129724 8.535388 7.921594 11.895700 8.771851 29 C 6.575767 8.987858 8.559760 12.934506 9.560391 30 C 5.868089 8.212979 7.964358 12.740867 9.099209 31 C 4.528526 6.855000 6.612109 11.494060 7.768917 32 H 6.749541 7.925262 7.022349 8.811636 7.094445 33 H 5.745179 7.656569 7.228635 11.258662 8.076331 34 H 2.469007 4.220081 3.205843 7.110675 3.805755 35 H 2.119846 4.263610 4.330990 9.801675 5.703156 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821479 2.743570 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870415 4.631771 2.672967 3.401105 40 H 3.779340 4.020173 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805950 6.940205 42 H 7.639348 10.053366 9.635628 13.953599 10.630648 43 H 6.506936 8.764960 8.657317 13.625821 9.867032 44 H 3.398065 5.168812 5.020387 9.876401 6.134006 45 H 2.560503 3.945789 3.543692 8.122139 4.482044 46 H 2.769921 4.798392 4.201922 8.595209 5.103476 47 H 2.685973 4.466553 4.389346 9.435885 5.581488 48 H 3.436685 5.699904 5.408050 10.257117 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082740 9.042484 7.942114 6.732799 27 C 8.717610 9.627897 9.390106 8.176938 7.091257 28 C 10.097783 11.009917 10.750470 9.516762 8.453450 29 C 10.848443 11.859611 11.726860 10.548763 9.404945 30 C 10.320840 11.430490 11.459390 10.376036 9.145157 31 C 8.966050 10.097997 10.185430 9.152693 7.891687 32 H 7.855195 8.292106 8.021392 7.269259 6.775083 33 H 9.084537 10.038676 10.092008 9.194003 8.147659 34 H 5.126741 6.014306 5.856831 4.743230 3.560496 35 H 6.797685 8.066565 8.396305 7.543764 6.170796 36 H 2.929183 4.245962 5.260078 5.268894 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282473 9.078494 8.709047 7.443243 6.458460 42 H 11.925497 12.926106 12.765310 11.566963 10.444325 43 H 11.040969 12.202762 12.315646 11.279282 10.015943 44 H 7.088970 8.242602 8.555234 7.784558 6.554334 45 H 5.413299 6.510788 6.810498 6.097341 4.912086 46 H 6.457250 7.444836 7.323632 6.168255 4.937944 47 H 6.777341 7.933143 8.086312 7.122071 5.809966 48 H 7.837638 8.941636 8.944143 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656157 5.649887 6.484467 7.252516 7.258345 33 H 3.142407 3.628096 4.034514 4.052583 3.612992 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041297 4.089310 36 H 7.308604 8.324101 9.605187 10.027075 9.207996 37 H 8.336870 9.153588 10.518972 11.155282 10.503667 38 H 10.057965 10.648573 12.032175 12.851709 12.376192 39 H 8.168838 8.220410 9.508624 10.633623 10.601866 40 H 5.918517 6.160960 7.501495 8.502967 8.335523 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728194 3.972042 4.902324 4.955989 4.024018 45 H 3.460243 4.489880 5.708542 6.125553 5.417828 46 H 3.319327 3.650755 4.733167 5.439835 5.223302 47 H 4.010574 4.727225 5.639675 5.964327 5.413311 48 H 2.673697 3.195871 3.932199 4.244264 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509094 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949118 4.921884 0.000000 35 H 2.822890 7.125381 4.809198 3.502665 0.000000 36 H 7.853025 8.730494 8.587318 5.259502 5.208006 37 H 9.127656 8.313614 9.264221 5.654073 6.806389 38 H 11.028614 9.041898 10.877356 7.036125 8.933881 39 H 9.453468 7.321703 9.464015 5.025906 8.083231 40 H 7.140002 6.421423 7.561682 2.777068 5.630783 41 H 3.363077 5.298590 4.172495 3.177009 4.518753 42 H 3.383903 8.037450 4.816955 6.932152 6.048097 43 H 2.131886 8.047880 4.133107 6.555889 4.557091 44 H 2.787648 5.156053 2.701673 3.637422 2.575940 45 H 4.093567 4.586330 3.795191 2.552127 3.022841 46 H 4.244908 7.387751 6.231208 2.675526 3.059592 47 H 4.434739 8.578289 6.847064 3.910616 2.518632 48 H 3.076734 7.890723 5.746377 3.774063 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317705 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280616 4.949822 4.294459 0.000000 40 H 4.741497 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829837 10.121396 7.384019 5.482489 42 H 11.088497 12.237673 13.923297 11.611176 9.522243 43 H 9.710565 11.139589 13.116413 11.558318 9.249046 44 H 6.064593 7.097602 9.047592 8.299440 6.114771 45 H 4.854286 5.511664 7.327065 6.669239 4.602840 46 H 5.806699 6.889489 8.470136 6.394103 4.056556 47 H 5.354182 6.961418 8.863234 7.540304 5.150465 48 H 6.693274 8.112031 9.929968 8.103316 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461778 5.954642 4.498825 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491731 6.394762 6.057129 4.763915 4.402879 47 H 4.895608 6.878809 5.992307 4.923309 4.823435 48 H 3.557418 5.140401 4.555960 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986157977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000036 -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 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2600 449. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000089 -0.000000489 -0.000000511 2 9 0.000000107 0.000000071 -0.000000098 3 9 0.000000627 0.000000864 0.000000377 4 8 0.000000023 0.000000341 0.000000069 5 7 0.000000079 0.000000107 0.000000616 6 7 -0.000000622 0.000000139 0.000000482 7 7 -0.000000394 0.000000864 0.000000910 8 7 0.000000025 -0.000000252 -0.000000103 9 7 -0.000000444 -0.000000348 -0.000000021 10 6 -0.000000514 -0.000000112 0.000000524 11 6 -0.000000220 -0.000000018 0.000000461 12 6 -0.000000112 0.000000146 0.000000244 13 6 0.000000191 0.000000068 -0.000000098 14 6 0.000000172 -0.000000029 -0.000000224 15 6 0.000000495 0.000000035 -0.000000376 16 6 -0.000000045 -0.000000321 -0.000000369 17 6 -0.000000112 -0.000000713 -0.000000506 18 6 -0.000000137 -0.000000317 -0.000000316 19 6 -0.000000079 -0.000000510 0.000000100 20 6 -0.000000211 -0.000000379 -0.000000210 21 6 -0.000000379 -0.000000463 -0.000000489 22 6 -0.000000517 -0.000000458 -0.000000148 23 6 -0.000000406 -0.000000328 -0.000000208 24 6 -0.000000106 -0.000000266 -0.000000290 25 6 -0.000000273 -0.000000215 -0.000000165 26 6 0.000000318 0.000000257 0.000000080 27 6 0.000000315 0.000000499 0.000000210 28 6 0.000000569 0.000000604 0.000000239 29 6 0.000000522 0.000000636 0.000000242 30 6 0.000000320 0.000000443 0.000000113 31 6 0.000000203 0.000000230 0.000000086 32 1 -0.000000426 0.000000319 0.000000851 33 1 -0.000000186 0.000000294 0.000000530 34 1 0.000000038 0.000000016 0.000000010 35 1 0.000000168 -0.000000151 -0.000000296 36 1 -0.000000288 -0.000000712 -0.000000577 37 1 -0.000000430 -0.000000655 -0.000000387 38 1 -0.000000501 -0.000000648 -0.000000227 39 1 -0.000000047 -0.000000126 -0.000000007 40 1 0.000000017 -0.000000121 -0.000000125 41 1 0.000000379 0.000000493 0.000000213 42 1 0.000000608 0.000000752 0.000000256 43 1 0.000000364 0.000000377 0.000000075 44 1 -0.000000224 -0.000000101 0.000000207 45 1 -0.000000184 -0.000000077 0.000000093 46 1 0.000000445 0.000000130 -0.000000332 47 1 0.000000444 -0.000000073 -0.000000568 48 1 0.000000518 0.000000198 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000121 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= -9.09D-13 DEPred=-3.15D-11 R= 2.88D-02 Trust test= 2.88D-02 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.84807390D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35786 0.64214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 0.00000 -0.00000 0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 -0.00000 -0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 0.00000 0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 -0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 -0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 0.00000 1.92455 A19 1.91614 -0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 0.00000 1.89779 A21 1.91801 0.00000 -0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 -0.00000 -0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 0.00000 -0.00000 0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 0.00000 -0.00000 1.90267 A32 1.88941 0.00000 -0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -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 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.598628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973642 7.928282 6.666314 2 9 0 -2.012118 10.806874 2.820639 3 9 0 2.347921 9.408349 -0.072982 4 8 0 1.087459 8.426215 4.446916 5 7 0 1.127612 11.186074 5.097249 6 7 0 2.117657 10.906749 5.974719 7 7 0 2.737426 12.579384 4.591085 8 7 0 -0.487014 7.382612 6.488844 9 7 0 3.761065 4.252784 12.000363 10 6 0 3.055621 11.765437 5.631083 11 6 0 1.519797 12.182372 4.282824 12 6 0 -0.105027 10.428591 5.106133 13 6 0 -0.056469 9.192650 4.168624 14 6 0 -1.346578 8.331812 4.367058 15 6 0 -1.353533 7.107229 3.441431 16 6 0 -1.470722 7.876728 5.798016 17 6 0 -2.190358 7.236008 8.031302 18 6 0 -0.870746 7.018994 7.765151 19 6 0 2.981801 4.724011 11.286738 20 6 0 0.123778 6.437849 8.684456 21 6 0 -0.112257 6.381125 10.061847 22 6 0 0.818496 5.818559 10.917109 23 6 0 2.013406 5.306771 10.403157 24 6 0 2.264228 5.366832 9.030217 25 6 0 1.324733 5.928575 8.182377 26 6 0 0.058019 9.654068 2.719149 27 6 0 1.168249 9.311368 1.951941 28 6 0 1.265855 9.754699 0.644582 29 6 0 0.293962 10.539151 0.050138 30 6 0 -0.818771 10.888945 0.804422 31 6 0 -0.913276 10.444067 2.109443 32 1 0 4.001409 11.812068 6.152031 33 1 0 0.892578 12.581580 3.498841 34 1 0 0.947412 8.008150 5.317029 35 1 0 -2.208151 8.960410 4.132008 36 1 0 -2.740281 7.011976 8.932401 37 1 0 -1.024517 6.795759 10.475518 38 1 0 0.629832 5.780409 11.983607 39 1 0 3.192056 4.971360 8.633558 40 1 0 1.514445 5.970910 7.117132 41 1 0 1.950687 8.702574 2.383670 42 1 0 0.410664 10.865274 -0.976099 43 1 0 -1.614026 11.500589 0.395487 44 1 0 -0.926980 11.085908 4.822169 45 1 0 -0.255350 10.104986 6.135544 46 1 0 -0.463344 6.500793 3.615253 47 1 0 -2.237220 6.493056 3.627212 48 1 0 -1.365146 7.414047 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898983 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467674 3.896748 5.601853 2.835731 0.000000 6 N 5.938930 5.197426 6.234814 3.090071 1.352097 7 N 7.652165 5.369771 5.653379 4.471240 2.188382 8 N 2.551974 5.244735 7.429537 2.781643 4.360032 9 N 9.344391 12.670954 13.203881 9.034394 10.132057 10 C 7.221321 5.873620 6.212331 4.052939 2.082753 11 C 6.630936 4.062561 5.230109 3.784516 1.345254 12 C 4.112744 3.000596 5.820745 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701182 3.808739 5.598841 2.951129 5.053196 16 C 1.736481 4.212320 7.169137 2.944775 4.265465 17 C 1.719293 6.319324 9.539102 5.000850 5.934696 18 C 2.540948 6.332374 8.803702 4.101893 5.336262 19 C 8.190420 11.559208 12.303985 8.004874 9.138165 20 C 3.986013 7.618056 9.511225 4.779019 6.035013 21 C 4.702219 8.696656 10.859619 6.095011 7.019405 22 C 6.074578 9.922121 11.662240 6.981090 7.923165 23 C 6.760692 10.195615 11.255413 6.787129 7.968908 24 C 6.291610 9.297314 9.960376 5.634826 7.115034 25 C 4.977279 7.980013 9.017022 4.499797 6.099030 26 C 5.267772 2.371651 3.619395 2.356385 3.024307 27 C 6.426002 3.620209 2.345494 2.648570 3.661849 28 C 7.587516 4.072764 1.343772 4.031680 4.679123 29 C 7.827366 3.614604 2.347897 4.942246 5.156241 30 C 6.911640 2.344343 3.604156 4.792339 4.722823 31 C 5.598156 1.358265 4.058460 3.679462 3.693613 32 H 7.999976 6.947740 6.874785 4.781478 3.124603 33 H 6.828889 3.470850 4.994531 4.266601 2.134850 34 H 4.147482 4.777409 5.742317 0.975443 3.190608 35 H 2.841473 2.273224 6.216139 3.353442 4.124632 36 H 2.455448 7.230844 10.617407 6.063930 6.862367 37 H 4.426254 8.698366 11.378480 6.592637 7.268583 38 H 6.772886 10.779853 12.707285 8.000713 8.768747 39 H 7.115425 9.743033 9.808327 5.821798 7.442452 40 H 4.917059 7.367703 8.013014 3.652519 5.606024 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859228 4.504276 2.586739 5.984659 6.123927 43 H 7.343923 2.553641 4.504882 5.758808 5.451795 44 H 4.190501 2.293797 6.123862 3.357491 2.075344 45 H 3.522622 3.816736 6.768170 2.733656 2.039459 46 H 4.200987 4.644615 5.473588 2.608428 5.165202 47 H 3.440688 4.394344 6.573727 3.932240 5.958819 48 H 4.593711 3.480180 4.883787 3.354574 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412275 6.403510 0.000000 9 N 9.126030 11.192743 7.630127 0.000000 10 C 1.317273 1.358438 5.700453 9.874479 0.000000 11 C 2.201627 1.317294 5.650797 11.289910 2.085760 12 C 2.433804 3.601489 3.366867 10.030836 3.471660 13 C 3.305591 4.410701 2.974059 10.015587 4.294545 14 C 4.606060 5.896706 2.478267 10.049569 5.724237 15 C 5.736119 6.928357 3.180159 10.371224 6.777471 16 C 4.699863 6.424964 1.299644 8.886714 5.969732 17 C 6.021865 8.041754 2.302619 7.750646 7.334649 18 C 5.220233 7.349254 1.381459 6.858762 6.519151 19 C 8.196983 10.324649 6.490040 1.156965 9.031808 20 C 5.593683 7.829770 2.467054 5.385129 6.804556 21 C 6.492950 8.744618 3.729581 4.826003 7.658847 22 C 7.211429 9.455666 4.874439 3.504826 8.265117 23 C 7.140146 9.337841 5.087540 2.591577 8.097732 24 C 6.328367 8.482377 4.253385 3.507619 7.288522 25 C 5.503153 7.689365 2.874840 4.829183 6.601062 26 C 4.050932 4.386438 4.434769 11.359022 4.682185 27 C 4.430503 4.484119 5.200335 11.544815 4.808400 28 C 5.519343 5.071415 6.546353 12.862773 5.666702 29 C 6.209803 5.545564 7.213224 13.940843 6.346455 30 C 5.945998 5.462869 6.687083 13.797197 6.251064 31 C 4.933658 4.903647 5.360350 12.570272 5.468099 32 H 2.097514 2.150111 6.315019 9.560519 1.080776 33 H 3.230456 2.143937 6.154077 12.242260 3.145044 34 H 3.194355 4.962593 1.954999 8.166172 4.319766 35 H 5.088853 6.145442 3.317594 10.940946 6.150016 36 H 6.893236 8.935790 3.344482 7.700197 8.190639 37 H 6.857892 9.068025 4.065326 5.629714 8.050700 38 H 8.037394 10.262426 5.831536 3.484041 9.058673 39 H 6.591859 8.627300 4.893822 3.489341 7.429196 40 H 5.102105 7.179730 2.528535 5.643156 6.177387 41 H 4.216859 4.530043 4.953497 10.749832 4.598662 42 H 7.157473 6.272602 8.286141 14.944523 7.173628 43 H 6.738393 6.140194 7.440221 14.700185 7.020485 44 H 3.260412 3.963805 4.084823 10.963386 4.120342 45 H 2.509950 4.179080 2.754961 9.207386 3.738196 46 H 5.625041 6.938763 3.005942 9.654494 6.645536 47 H 6.629964 7.919567 3.470370 10.540774 7.734835 48 H 6.094965 6.952544 4.187810 11.337942 6.996773 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381729 1.552040 0.000000 14 C 4.801043 2.546402 1.563585 0.000000 15 C 5.892457 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975875 2.527189 1.506703 2.481805 17 C 7.230689 4.806018 4.827237 3.916559 4.667309 18 C 6.670965 4.391134 4.280519 3.673819 4.351485 19 C 10.335348 8.959388 8.936855 8.923736 9.274896 20 C 7.370399 5.364958 5.292840 4.938518 5.488153 21 C 8.349562 6.398526 6.529768 6.144863 6.774798 22 C 9.219744 7.474807 7.595532 7.342149 7.890763 23 C 9.218244 7.666764 7.632421 7.541542 7.939997 24 C 8.339275 6.828852 6.607391 6.601066 6.881257 25 C 7.372553 5.635391 5.354635 5.241002 5.571256 26 C 3.312732 2.514789 1.525449 2.537097 3.000094 27 C 3.714736 3.580272 2.535294 3.621695 3.665542 28 C 4.381197 4.715812 3.805695 4.765107 4.657538 29 C 4.703029 5.072918 4.347159 5.118546 5.098353 30 C 4.386472 4.384754 3.844005 4.416999 4.641246 31 C 3.696638 3.103812 2.557418 3.121890 3.619738 32 H 3.128811 4.457660 5.221267 6.625653 7.626157 33 H 1.080463 2.866001 3.582477 4.881408 5.917502 34 H 4.338357 2.647762 1.931231 2.503915 3.102237 35 H 4.929643 2.743648 2.164489 1.092104 2.154425 36 H 8.154743 5.766988 5.886575 4.952448 5.664176 37 H 8.592939 6.547765 6.816092 6.306858 7.048662 38 H 10.053816 8.333382 8.555019 8.272101 8.869213 39 H 8.586270 7.286622 6.950385 7.077772 7.223746 40 H 6.827561 5.151479 4.641237 4.617599 4.798676 41 H 3.987662 3.823205 2.730369 3.865650 3.818620 42 H 5.533642 6.119654 5.429922 6.168926 6.062167 43 H 5.039550 5.061269 4.689257 5.087834 5.352313 44 H 2.734931 1.090096 2.183880 2.822805 4.232998 45 H 3.301402 1.089498 2.177311 2.731751 4.177415 46 H 6.054654 4.216480 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246134 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869808 6.254694 5.767874 10.308131 6.777410 27 C 4.880027 7.248862 6.573119 10.557995 7.394240 28 C 6.129724 8.535388 7.921595 11.895704 8.771853 29 C 6.575767 8.987857 8.559760 12.934509 9.560392 30 C 5.868090 8.212977 7.964356 12.740868 9.099208 31 C 4.528526 6.854997 6.612107 11.494059 7.768916 32 H 6.749552 7.925274 7.022365 8.811661 7.094465 33 H 5.745174 7.656555 7.228629 11.258667 8.076329 34 H 2.469006 4.220080 3.205843 7.110677 3.805756 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743573 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684688 4.592767 2.146740 41 H 4.903654 7.155055 6.305178 9.805956 6.940207 42 H 7.639349 10.053365 9.635628 13.953602 10.630649 43 H 6.506937 8.764957 8.657316 13.625821 9.867031 44 H 3.398054 5.168790 5.020368 9.876384 6.133988 45 H 2.560505 3.945781 3.543681 8.122120 4.482029 46 H 2.769921 4.798396 4.201924 8.595211 5.103478 47 H 2.685975 4.466563 4.389352 9.435891 5.581494 48 H 3.436685 5.699909 5.408051 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042484 7.942124 6.732810 27 C 8.717603 9.627891 9.390109 8.176951 7.091270 28 C 10.097776 11.009911 10.750474 9.516775 8.453463 29 C 10.848434 11.859604 11.726862 10.548775 9.404956 30 C 10.320829 11.430481 11.459390 10.376045 9.145168 31 C 8.966039 10.097987 10.185429 9.152702 7.891696 32 H 7.855193 8.292108 8.021416 7.269307 6.775130 33 H 9.084513 10.038657 10.092011 9.194027 8.147683 34 H 5.126734 6.014301 5.856832 4.743240 3.560508 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929186 4.245964 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282467 9.078490 8.709052 7.443256 6.458474 42 H 11.925489 12.926100 12.765312 11.566975 10.444338 43 H 11.040957 12.202752 12.315645 11.279291 10.015952 44 H 7.088934 8.242570 8.555216 7.784556 6.554334 45 H 5.413268 6.510758 6.810480 6.097336 4.912086 46 H 6.457256 7.444841 7.323634 6.168253 4.937942 47 H 6.777354 7.933156 8.086318 7.122070 5.809964 48 H 7.837641 8.941639 8.944145 7.835779 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656144 5.649872 6.484444 7.252489 7.258321 33 H 3.142409 3.628110 4.034524 4.052582 3.612980 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759142 4.034346 4.986157 5.041295 4.089310 36 H 7.308601 8.324100 9.605187 10.027073 9.207993 37 H 8.336851 9.153572 10.518956 11.155264 10.503647 38 H 10.057951 10.648562 12.032165 12.851697 12.376177 39 H 8.168855 8.220431 9.508645 10.633643 10.601883 40 H 5.918538 6.160983 7.501517 8.502988 8.335543 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728201 3.972051 4.902334 4.955999 4.024027 45 H 3.460244 4.489878 5.708540 6.125554 5.417832 46 H 3.319332 3.650758 4.733173 5.439843 5.223311 47 H 4.010574 4.727223 5.639675 5.964329 5.413315 48 H 2.673696 3.195867 3.932198 4.244267 3.860183 31 32 33 34 35 31 C 0.000000 32 H 6.509076 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949134 4.921898 0.000000 35 H 2.822890 7.125383 4.809189 3.502663 0.000000 36 H 7.853022 8.730506 8.587301 5.259501 5.208006 37 H 9.127635 8.313593 9.264178 5.654060 6.806380 38 H 11.028598 9.041886 10.877325 7.036116 8.933876 39 H 9.453483 7.321770 9.464057 5.025921 8.083236 40 H 7.140022 6.421490 7.561727 2.777093 5.630790 41 H 3.363076 5.298581 4.172516 3.177009 4.518750 42 H 3.383904 8.037419 4.816953 6.932151 6.048095 43 H 2.131886 8.047853 4.133088 6.555889 4.557092 44 H 2.787656 5.156052 2.701671 3.637421 2.575939 45 H 4.093572 4.586328 3.795189 2.552122 3.022853 46 H 4.244915 7.387753 6.231215 2.675518 3.059591 47 H 4.434742 8.578293 6.847061 3.910610 2.518631 48 H 3.076740 7.890715 5.746375 3.774054 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317715 0.000000 38 H 4.710018 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829823 10.121387 7.384041 5.482514 42 H 11.088496 12.237656 13.923284 11.611196 9.522264 43 H 9.710561 11.139568 13.116397 11.558334 9.249065 44 H 6.064569 7.097552 9.047551 8.299449 6.114787 45 H 4.854277 5.511621 7.327028 6.669243 4.602855 46 H 5.806704 6.889495 8.470143 6.394099 4.056548 47 H 5.354193 6.961435 8.863249 7.540299 5.150454 48 H 6.693281 8.112034 9.929973 8.103315 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461785 5.954652 4.498833 0.000000 45 H 4.572737 7.183111 6.061515 1.771511 0.000000 46 H 3.491730 6.394771 6.057138 4.763914 4.402878 47 H 4.895604 6.878812 5.992312 4.923306 4.823441 48 H 3.557410 5.140405 4.555969 4.423722 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307476 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987620402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000018 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 3.22D-15 for 2591. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3133 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000180 -0.000000515 -0.000000506 2 9 0.000000120 0.000000039 -0.000000039 3 9 0.000000689 0.000000826 0.000000329 4 8 0.000000302 0.000000133 0.000000131 5 7 -0.000000533 0.000000124 0.000000351 6 7 -0.000000152 0.000000168 0.000000436 7 7 -0.000000088 0.000000056 0.000000736 8 7 -0.000000086 -0.000000138 -0.000000333 9 7 -0.000000421 -0.000000338 -0.000000074 10 6 -0.000000267 0.000000590 0.000000908 11 6 -0.000000395 0.000000268 0.000000689 12 6 -0.000000144 -0.000000074 0.000000021 13 6 -0.000000045 0.000000128 0.000000090 14 6 0.000000193 0.000000035 -0.000000252 15 6 0.000000322 0.000000025 -0.000000375 16 6 0.000000110 -0.000000266 -0.000000252 17 6 -0.000000219 -0.000000521 -0.000000537 18 6 -0.000000138 -0.000000442 -0.000000278 19 6 -0.000000339 -0.000000427 -0.000000030 20 6 -0.000000203 -0.000000378 -0.000000294 21 6 -0.000000370 -0.000000618 -0.000000235 22 6 -0.000000476 -0.000000542 -0.000000257 23 6 -0.000000301 -0.000000372 -0.000000147 24 6 -0.000000152 -0.000000183 -0.000000135 25 6 0.000000016 -0.000000209 -0.000000186 26 6 0.000000204 0.000000281 0.000000080 27 6 0.000000434 0.000000470 0.000000203 28 6 0.000000407 0.000000706 0.000000333 29 6 0.000000522 0.000000590 0.000000168 30 6 0.000000377 0.000000400 0.000000126 31 6 0.000000208 0.000000263 0.000000050 32 1 -0.000000464 0.000000319 0.000000851 33 1 -0.000000187 0.000000322 0.000000515 34 1 0.000000116 0.000000101 0.000000026 35 1 0.000000103 -0.000000121 -0.000000263 36 1 -0.000000301 -0.000000722 -0.000000590 37 1 -0.000000471 -0.000000736 -0.000000353 38 1 -0.000000577 -0.000000713 -0.000000265 39 1 -0.000000009 -0.000000050 -0.000000039 40 1 0.000000081 -0.000000070 -0.000000120 41 1 0.000000385 0.000000544 0.000000240 42 1 0.000000590 0.000000740 0.000000291 43 1 0.000000330 0.000000365 0.000000088 44 1 -0.000000223 -0.000000065 0.000000104 45 1 -0.000000285 -0.000000183 0.000000086 46 1 0.000000493 0.000000118 -0.000000334 47 1 0.000000492 -0.000000067 -0.000000581 48 1 0.000000533 0.000000140 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000908 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000048 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= -1.27D-11 DEPred=-5.60D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.32144804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.87735 0.12265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R31 2.78498 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 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.361518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928275 6.666311 2 9 0 -2.012121 10.806873 2.820637 3 9 0 2.347918 9.408347 -0.072985 4 8 0 1.087458 8.426218 4.446916 5 7 0 1.127613 11.186073 5.097253 6 7 0 2.117648 10.906746 5.974734 7 7 0 2.737442 12.579368 4.591095 8 7 0 -0.487013 7.382617 6.488844 9 7 0 3.761070 4.252791 12.000361 10 6 0 3.055621 11.765427 5.631103 11 6 0 1.519812 12.182363 4.282826 12 6 0 -0.105030 10.428595 5.106129 13 6 0 -0.056471 9.192653 4.168623 14 6 0 -1.346579 8.331815 4.367058 15 6 0 -1.353537 7.107232 3.441431 16 6 0 -1.470723 7.876730 5.798016 17 6 0 -2.190360 7.236003 8.031299 18 6 0 -0.870746 7.018995 7.765151 19 6 0 2.981805 4.724016 11.286736 20 6 0 0.123779 6.437851 8.684455 21 6 0 -0.112257 6.381122 10.061845 22 6 0 0.818497 5.818558 10.917108 23 6 0 2.013409 5.306775 10.403156 24 6 0 2.264233 5.366840 9.030216 25 6 0 1.324737 5.928582 8.182376 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168247 9.311369 1.951939 28 6 0 1.265852 9.754698 0.644579 29 6 0 0.293957 10.539147 0.050134 30 6 0 -0.818775 10.888942 0.804419 31 6 0 -0.913279 10.444065 2.109441 32 1 0 4.001405 11.812055 6.152059 33 1 0 0.892603 12.581570 3.498835 34 1 0 0.947412 8.008157 5.317032 35 1 0 -2.208153 8.960413 4.132010 36 1 0 -2.740283 7.011966 8.932398 37 1 0 -1.024519 6.795753 10.475516 38 1 0 0.629832 5.780405 11.983605 39 1 0 3.192063 4.971372 8.633557 40 1 0 1.514450 5.970920 7.117131 41 1 0 1.950686 8.702576 2.383669 42 1 0 0.410659 10.865268 -0.976103 43 1 0 -1.614032 11.500585 0.395483 44 1 0 -0.926978 11.085915 4.822157 45 1 0 -0.255362 10.104993 6.135540 46 1 0 -0.463347 6.500797 3.615251 47 1 0 -2.237223 6.493059 3.627213 48 1 0 -1.365152 7.414050 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794042 0.000000 5 N 5.467678 3.896755 5.601858 2.835727 0.000000 6 N 5.938925 5.197432 6.234832 3.090071 1.352097 7 N 7.652169 5.369786 5.653383 4.471229 2.188382 8 N 2.551974 5.244733 7.429536 2.781642 4.360025 9 N 9.344392 12.670954 13.203880 9.034392 10.132048 10 C 7.221318 5.873632 6.212349 4.052935 2.082753 11 C 6.630944 4.062576 5.230106 3.784505 1.345254 12 C 4.112751 3.000594 5.820745 2.422004 1.446810 13 C 4.043143 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993372 5.875560 2.437175 3.847285 15 C 3.701177 3.808735 5.598841 2.951132 5.053196 16 C 1.736481 4.212320 7.169136 2.944774 4.265462 17 C 1.719293 6.319327 9.539102 5.000850 5.934696 18 C 2.540948 6.332375 8.803702 4.101892 5.336258 19 C 8.190420 11.559208 12.303984 8.004873 9.138156 20 C 3.986013 7.618056 9.511224 4.779018 6.035007 21 C 4.702219 8.696657 10.859619 6.095011 7.019402 22 C 6.074579 9.922123 11.662240 6.981090 7.923160 23 C 6.760693 10.195615 11.255412 6.787128 7.968900 24 C 6.291610 9.297313 9.960373 5.634823 7.115024 25 C 4.977279 7.980011 9.017019 4.499794 6.099020 26 C 5.267774 2.371651 3.619395 2.356385 3.024312 27 C 6.426004 3.620209 2.345494 2.648571 3.661853 28 C 7.587517 4.072764 1.343772 4.031680 4.679129 29 C 7.827367 3.614604 2.347897 4.942247 5.156250 30 C 6.911642 2.344343 3.604156 4.792339 4.722832 31 C 5.598158 1.358265 4.058460 3.679462 3.693621 32 H 7.999970 6.947752 6.874810 4.781474 3.124604 33 H 6.828905 3.470868 4.994515 4.266588 2.134850 34 H 4.147484 4.777409 5.742319 0.975443 3.190599 35 H 2.841473 2.273223 6.216140 3.353443 4.124632 36 H 2.455448 7.230847 10.617407 6.063930 6.862369 37 H 4.426255 8.698369 11.378482 6.592639 7.268583 38 H 6.772886 10.779855 12.707286 8.000714 8.768743 39 H 7.115425 9.743030 9.808323 5.821794 7.442439 40 H 4.917059 7.367701 8.013011 3.652515 5.606012 41 H 6.571880 4.508087 2.586707 2.253559 3.769449 42 H 8.859229 4.504276 2.586739 5.984660 6.123936 43 H 7.343924 2.553641 4.504882 5.758809 5.451805 44 H 4.190518 2.293792 6.123854 3.357491 2.075344 45 H 3.522623 3.816729 6.768172 2.733660 2.039459 46 H 4.200983 4.644610 5.473586 2.608430 5.165200 47 H 3.440680 4.394341 6.573727 3.932241 5.958819 48 H 4.593706 3.480175 4.883788 3.354578 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403498 0.000000 9 N 9.126015 11.192718 7.630128 0.000000 10 C 1.317273 1.358438 5.700439 9.874453 0.000000 11 C 2.201627 1.317294 5.650790 11.289894 2.085760 12 C 2.433804 3.601489 3.366868 10.030839 3.471661 13 C 3.305594 4.410699 2.974059 10.015587 4.294547 14 C 4.606057 5.896705 2.478267 10.049569 5.724235 15 C 5.736119 6.928355 3.180161 10.371226 6.777471 16 C 4.699855 6.424960 1.299644 8.886714 5.969725 17 C 6.021856 8.041752 2.302619 7.750647 7.334640 18 C 5.220221 7.349245 1.381459 6.858762 6.519137 19 C 8.196968 10.324625 6.490041 1.156965 9.031783 20 C 5.593668 7.829755 2.467054 5.385129 6.804537 21 C 6.492937 8.744606 3.729581 4.826003 7.658830 22 C 7.211415 9.455651 4.874439 3.504826 8.265097 23 C 7.140130 9.337820 5.087540 2.591577 8.097708 24 C 6.328350 8.482351 4.253385 3.507619 7.288496 25 C 5.503136 7.689342 2.874840 4.829183 6.601039 26 C 4.050942 4.386443 4.434768 11.359021 4.682195 27 C 4.430516 4.484120 5.200334 11.544814 4.808412 28 C 5.519359 5.071422 6.546353 12.862771 5.666720 29 C 6.209820 5.545579 7.213223 13.940842 6.346476 30 C 5.946012 5.462888 6.687082 13.797196 6.251084 31 C 4.933669 4.903661 5.360349 12.570272 5.468114 32 H 2.097515 2.150111 6.315002 9.560485 1.080776 33 H 3.230456 2.143937 6.154073 12.242248 3.145044 34 H 3.194346 4.962576 1.954999 8.166171 4.319753 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893227 8.935789 3.344482 7.700198 8.190631 37 H 6.857881 9.068019 4.065326 5.629714 8.050687 38 H 8.037381 10.262412 5.831536 3.484041 9.058655 39 H 6.591842 8.627270 4.893822 3.489341 7.429168 40 H 5.102088 7.179704 2.528535 5.643156 6.177362 41 H 4.216870 4.530037 4.953497 10.749830 4.598670 42 H 7.157491 6.272619 8.286140 14.944522 7.173652 43 H 6.738406 6.140216 7.440220 14.700185 7.020506 44 H 3.260412 3.963807 4.084830 10.963394 4.120343 45 H 2.509949 4.179081 2.754962 9.207395 3.738196 46 H 5.625041 6.938757 3.005945 9.654497 6.645534 47 H 6.629962 7.919566 3.470372 10.540775 7.734833 48 H 6.094970 6.952546 4.187812 11.337944 6.996778 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806025 4.827239 3.916559 4.667306 18 C 6.670962 4.391138 4.280519 3.673819 4.351485 19 C 10.335334 8.959391 8.936855 8.923736 9.274897 20 C 7.370391 5.364962 5.292841 4.938519 5.488153 21 C 8.349558 6.398532 6.529770 6.144864 6.774798 22 C 9.219737 7.474812 7.595534 7.342150 7.890764 23 C 9.218231 7.666767 7.632421 7.541542 7.939999 24 C 8.339258 6.828853 6.607390 6.601067 6.881260 25 C 7.372538 5.635392 5.354634 5.241002 5.571258 26 C 3.312735 2.514788 1.525449 2.537096 3.000093 27 C 3.714733 3.580271 2.535294 3.621695 3.665542 28 C 4.381198 4.715811 3.805695 4.765107 4.657537 29 C 4.703037 5.072918 4.347159 5.118545 5.098350 30 C 4.386485 4.384753 3.844005 4.416998 4.641242 31 C 3.696649 3.103811 2.557417 3.121888 3.619735 32 H 3.128812 4.457660 5.221268 6.625650 7.626157 33 H 1.080463 2.866002 3.582474 4.881411 5.917501 34 H 4.338343 2.647761 1.931231 2.503917 3.102243 35 H 4.929648 2.743646 2.164489 1.092105 2.154425 36 H 8.154749 5.766996 5.886577 4.952447 5.664173 37 H 8.592940 6.547773 6.816095 6.306859 7.048661 38 H 10.053811 8.333389 8.555021 8.272102 8.869213 39 H 8.586249 7.286622 6.950383 7.077772 7.223749 40 H 6.827543 5.151477 4.641235 4.617599 4.798680 41 H 3.987652 3.823205 2.730369 3.865651 3.818622 42 H 5.533651 6.119654 5.429922 6.168926 6.062164 43 H 5.039567 5.061267 4.689256 5.087832 5.352308 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731747 4.177413 46 H 6.054649 4.216481 2.778103 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973416 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486609 3.719396 1.397762 26 C 3.869808 6.254695 5.767874 10.308130 6.777410 27 C 4.880027 7.248862 6.573120 10.557994 7.394240 28 C 6.129724 8.535389 7.921594 11.895703 8.771853 29 C 6.575767 8.987858 8.559760 12.934508 9.560391 30 C 5.868089 8.212978 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749542 7.925260 7.022347 8.811628 7.094440 33 H 5.745178 7.656565 7.228631 11.258656 8.076326 34 H 2.469007 4.220081 3.205843 7.110676 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931541 37 H 4.821474 2.743574 2.723888 4.582664 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870412 4.631771 2.672967 3.401105 40 H 3.779343 4.020168 2.684689 4.592767 2.146740 41 H 4.903655 7.155056 6.305178 9.805955 6.940207 42 H 7.639349 10.053366 9.635628 13.953602 10.630649 43 H 6.506936 8.764959 8.657316 13.625821 9.867031 44 H 3.398063 5.168806 5.020380 9.876392 6.133998 45 H 2.560503 3.945785 3.543686 8.122129 4.482036 46 H 2.769921 4.798394 4.201924 8.595214 5.103479 47 H 2.685974 4.466558 4.389350 9.435892 5.581493 48 H 3.436685 5.699906 5.408051 10.257121 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040920 9.082733 9.042484 7.942123 6.732808 27 C 8.717604 9.627892 9.390108 8.176949 7.091267 28 C 10.097777 11.009912 10.750473 9.516772 8.453461 29 C 10.848435 11.859604 11.726862 10.548773 9.404954 30 C 10.320831 11.430482 11.459389 10.376044 9.145166 31 C 8.966040 10.097988 10.185429 9.152700 7.891694 32 H 7.855169 8.292080 8.021385 7.269275 6.775101 33 H 9.084515 10.038655 10.092002 9.194013 8.147671 34 H 5.126734 6.014301 5.856831 4.743238 3.560506 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268889 4.273247 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282468 9.078490 8.709051 7.443254 6.458471 42 H 11.925490 12.926101 12.765312 11.566973 10.444335 43 H 11.040959 12.202754 12.315645 11.279289 10.015950 44 H 7.088948 8.242582 8.555225 7.784562 6.554340 45 H 5.413277 6.510767 6.810489 6.097344 4.912093 46 H 6.457257 7.444843 7.323637 6.168257 4.937945 47 H 6.777352 7.933154 8.086318 7.122072 5.809965 48 H 7.837641 8.941640 8.944147 7.835781 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656156 5.649887 6.484467 7.252514 7.258343 33 H 3.142406 3.628097 4.034513 4.052580 3.612989 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308603 8.324101 9.605187 10.027074 9.207995 37 H 8.336854 9.153574 10.518958 11.155267 10.503650 38 H 10.057953 10.648564 12.032166 12.851698 12.376179 39 H 8.168852 8.220427 9.508642 10.633639 10.601880 40 H 5.918535 6.160979 7.501514 8.502985 8.335540 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728196 3.972045 4.902326 4.955991 4.024019 45 H 3.460243 4.489880 5.708541 6.125553 5.417828 46 H 3.319329 3.650756 4.733169 5.439838 5.223306 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673696 3.195869 3.932198 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509092 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949120 4.921885 0.000000 35 H 2.822890 7.125382 4.809197 3.502664 0.000000 36 H 7.853024 8.730492 8.587314 5.259502 5.208006 37 H 9.127638 8.313573 9.264185 5.654061 6.806381 38 H 11.028600 9.041860 10.877326 7.036116 8.933876 39 H 9.453481 7.321736 9.464038 5.025919 8.083236 40 H 7.140019 6.421462 7.561710 2.777089 5.630790 41 H 3.363077 5.298592 4.172497 3.177010 4.518752 42 H 3.383904 8.037447 4.816953 6.932152 6.048096 43 H 2.131886 8.047876 4.133103 6.555889 4.557091 44 H 2.787649 5.156052 2.701674 3.637422 2.575941 45 H 4.093568 4.586328 3.795191 2.552125 3.022844 46 H 4.244911 7.387752 6.231209 2.675525 3.059591 47 H 4.434740 8.578290 6.847063 3.910615 2.518631 48 H 3.076736 7.890721 5.746375 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317716 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280609 4.949822 4.294459 0.000000 40 H 4.741490 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829825 10.121388 7.384037 5.482510 42 H 11.088496 12.237658 13.923286 11.611193 9.522260 43 H 9.710563 11.139571 13.116399 11.558331 9.249062 44 H 6.064587 7.097569 9.047564 8.299452 6.114790 45 H 4.854282 5.511630 7.327038 6.669250 4.602860 46 H 5.806701 6.889496 8.470144 6.394103 4.056552 47 H 5.354187 6.961431 8.863247 7.540302 5.150457 48 H 6.693277 8.112034 9.929973 8.103318 5.716668 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461780 5.954643 4.498826 0.000000 45 H 4.572741 7.183110 6.061510 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402879 47 H 4.895606 6.878809 5.992309 4.923308 4.823437 48 H 3.557414 5.140402 4.555963 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987112107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000001 -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 3.77D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1651 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1332 709. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000443 -0.000000482 2 9 0.000000076 0.000000058 -0.000000115 3 9 0.000000645 0.000000852 0.000000363 4 8 0.000000134 0.000000261 0.000000021 5 7 -0.000000076 0.000000279 0.000000467 6 7 -0.000000378 0.000000072 0.000000582 7 7 -0.000000474 0.000000694 0.000000878 8 7 -0.000000033 -0.000000255 -0.000000220 9 7 -0.000000360 -0.000000426 0.000000027 10 6 -0.000000449 -0.000000014 0.000000566 11 6 -0.000000247 0.000000075 0.000000446 12 6 -0.000000122 0.000000028 0.000000201 13 6 0.000000063 0.000000106 0.000000045 14 6 0.000000187 -0.000000064 -0.000000237 15 6 0.000000403 0.000000043 -0.000000387 16 6 0.000000001 -0.000000270 -0.000000349 17 6 -0.000000120 -0.000000581 -0.000000507 18 6 -0.000000143 -0.000000398 -0.000000263 19 6 -0.000000485 -0.000000253 -0.000000229 20 6 -0.000000212 -0.000000370 -0.000000306 21 6 -0.000000366 -0.000000572 -0.000000345 22 6 -0.000000390 -0.000000583 -0.000000252 23 6 -0.000000251 -0.000000426 -0.000000117 24 6 -0.000000162 -0.000000200 -0.000000067 25 6 -0.000000069 -0.000000208 -0.000000128 26 6 0.000000326 0.000000249 0.000000101 27 6 0.000000368 0.000000473 0.000000219 28 6 0.000000512 0.000000637 0.000000278 29 6 0.000000499 0.000000622 0.000000211 30 6 0.000000345 0.000000412 0.000000137 31 6 0.000000225 0.000000279 0.000000042 32 1 -0.000000426 0.000000327 0.000000868 33 1 -0.000000162 0.000000307 0.000000567 34 1 0.000000049 0.000000059 -0.000000003 35 1 0.000000137 -0.000000140 -0.000000273 36 1 -0.000000300 -0.000000712 -0.000000584 37 1 -0.000000469 -0.000000714 -0.000000361 38 1 -0.000000569 -0.000000695 -0.000000274 39 1 -0.000000053 -0.000000054 -0.000000027 40 1 0.000000060 -0.000000073 -0.000000119 41 1 0.000000392 0.000000518 0.000000242 42 1 0.000000601 0.000000745 0.000000277 43 1 0.000000347 0.000000366 0.000000084 44 1 -0.000000173 -0.000000091 0.000000179 45 1 -0.000000253 -0.000000121 0.000000107 46 1 0.000000475 0.000000121 -0.000000331 47 1 0.000000477 -0.000000070 -0.000000577 48 1 0.000000528 0.000000151 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000363 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 0.000000053 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.36D-12 DEPred=-5.36D-12 R=-2.54D-01 Trust test=-2.54D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.74825155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 -0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 -0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 -0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90966 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 -0.00000 0.00000 -0.00000 -0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 0.00000 0.00000 0.00000 0.00000 2.00812 A10 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 -0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 -0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 -0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 -0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 -0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 -0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 -0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11106 -0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 -0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 -0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A62 2.09998 -0.00000 0.00000 0.00000 0.00000 2.09998 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 0.00000 0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A67 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A68 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 A69 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A71 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 A74 2.13897 -0.00000 0.00000 -0.00000 -0.00000 2.13897 A75 2.06270 -0.00000 0.00000 0.00000 0.00000 2.06270 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A80 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 -0.00000 -0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00001 0.00001 3.11403 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.22823 -0.00000 0.00000 0.00001 0.00001 1.22824 D6 -0.88294 0.00000 0.00000 0.00001 0.00001 -0.88293 D7 -2.97946 0.00000 0.00000 0.00001 0.00001 -2.97945 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11344 -0.00000 0.00000 0.00000 0.00000 3.11345 D10 -0.00335 -0.00000 0.00000 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0.01213 D29 3.14009 0.00000 0.00000 0.00000 0.00000 3.14010 D30 0.90093 0.00000 0.00000 0.00002 0.00002 0.90094 D31 3.01875 -0.00000 0.00000 0.00002 0.00002 3.01876 D32 -1.14635 0.00000 0.00000 0.00002 0.00002 -1.14633 D33 3.03098 0.00000 0.00000 0.00002 0.00002 3.03100 D34 -1.13438 0.00000 0.00000 0.00001 0.00001 -1.13437 D35 0.98371 0.00000 0.00000 0.00002 0.00002 0.98372 D36 -1.16157 0.00000 0.00000 0.00002 0.00002 -1.16156 D37 0.95625 -0.00000 0.00000 0.00002 0.00002 0.95626 D38 3.07434 0.00000 0.00000 0.00002 0.00002 3.07435 D39 -1.04379 0.00000 0.00000 0.00001 0.00001 -1.04378 D40 1.08601 0.00000 0.00000 0.00001 0.00001 1.08602 D41 -3.13219 0.00000 0.00000 0.00001 0.00001 -3.13219 D42 3.12548 0.00000 0.00000 0.00001 0.00001 3.12548 D43 -1.02791 0.00000 0.00000 0.00001 0.00001 -1.02790 D44 1.03707 0.00000 0.00000 0.00001 0.00001 1.03708 D45 1.01613 -0.00000 0.00000 0.00001 0.00001 1.01613 D46 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13725 D47 -1.07227 -0.00000 0.00000 0.00001 0.00001 -1.07227 D48 -0.01604 0.00000 0.00000 0.00000 0.00000 -0.01604 D49 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D50 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 D51 -1.06052 0.00000 0.00000 -0.00000 -0.00000 -1.06052 D52 -2.11073 -0.00000 0.00000 0.00000 0.00000 -2.11073 D53 1.04916 -0.00000 0.00000 0.00000 0.00000 1.04916 D54 0.99896 -0.00000 0.00000 0.00000 0.00000 0.99896 D55 3.09440 -0.00000 0.00000 0.00000 0.00000 3.09440 D56 -1.09614 -0.00000 0.00000 0.00000 0.00000 -1.09614 D57 -1.14519 0.00000 0.00000 0.00000 0.00000 -1.14519 D58 0.95025 0.00000 0.00000 0.00001 0.00001 0.95025 D59 3.04289 0.00000 0.00000 0.00000 0.00000 3.04289 D60 3.07541 0.00000 0.00000 0.00000 0.00000 3.07542 D61 -1.11233 -0.00000 0.00000 0.00000 0.00000 -1.11233 D62 0.98031 0.00000 0.00000 0.00000 0.00000 0.98032 D63 2.37984 -0.00000 0.00000 -0.00002 -0.00002 2.37982 D64 -0.79166 -0.00000 0.00000 -0.00001 -0.00001 -0.79167 D65 -1.75180 -0.00000 0.00000 -0.00002 -0.00002 -1.75182 D66 1.35989 0.00000 0.00000 -0.00001 -0.00001 1.35988 D67 0.31904 -0.00000 0.00000 -0.00002 -0.00002 0.31902 D68 -2.85246 0.00000 0.00000 -0.00001 -0.00001 -2.85247 D69 -0.01222 0.00000 0.00000 -0.00000 -0.00000 -0.01222 D70 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10539 0.00000 0.00000 -0.00000 -0.00000 3.10539 D72 -0.02147 -0.00000 0.00000 -0.00000 -0.00000 -0.02147 D73 2.84652 -0.00000 0.00000 -0.00002 -0.00002 2.84650 D74 -0.29818 -0.00000 0.00000 -0.00002 -0.00002 -0.29819 D75 -0.31054 -0.00000 0.00000 -0.00002 -0.00002 -0.31056 D76 2.82795 -0.00000 0.00000 -0.00002 -0.00002 2.82793 D77 3.12699 0.00000 0.00000 -0.00000 -0.00000 3.12699 D78 -0.03347 -0.00000 0.00000 -0.00000 -0.00000 -0.03348 D79 -0.01153 0.00000 0.00000 -0.00000 -0.00000 -0.01153 D80 3.11119 -0.00000 0.00000 -0.00000 -0.00000 3.11119 D81 -3.13011 0.00000 0.00000 0.00000 0.00000 -3.13011 D82 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00482 D83 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D84 -3.13981 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0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.01407 -0.00000 0.00000 0.00000 0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00414 D112 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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=-1.327424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973636 7.928290 6.666315 2 9 0 -2.012118 10.806870 2.820641 3 9 0 2.347926 9.408358 -0.072981 4 8 0 1.087463 8.426215 4.446916 5 7 0 1.127607 11.186078 5.097247 6 7 0 2.117659 10.906754 5.974709 7 7 0 2.737406 12.579406 4.591084 8 7 0 -0.487011 7.382605 6.488842 9 7 0 3.761054 4.252768 12.000366 10 6 0 3.055614 11.765452 5.631073 11 6 0 1.519779 12.182385 4.282826 12 6 0 -0.105027 10.428587 5.106135 13 6 0 -0.056466 9.192648 4.168624 14 6 0 -1.346573 8.331806 4.367056 15 6 0 -1.353522 7.107222 3.441430 16 6 0 -1.470719 7.876725 5.798015 17 6 0 -2.190354 7.236017 8.031304 18 6 0 -0.870744 7.018995 7.765151 19 6 0 2.981793 4.723999 11.286740 20 6 0 0.123778 6.437846 8.684456 21 6 0 -0.112247 6.381147 10.061850 22 6 0 0.818504 5.818579 10.917113 23 6 0 2.013401 5.306762 10.403159 24 6 0 2.264213 5.366798 9.030215 25 6 0 1.324721 5.928545 8.182374 26 6 0 0.058022 9.654069 2.719149 27 6 0 1.168253 9.311372 1.951941 28 6 0 1.265859 9.754705 0.644583 29 6 0 0.293963 10.539155 0.050140 30 6 0 -0.818771 10.888946 0.804424 31 6 0 -0.913275 10.444066 2.109445 32 1 0 4.001405 11.812088 6.152016 33 1 0 0.892552 12.581593 3.498850 34 1 0 0.947415 8.008146 5.317027 35 1 0 -2.208147 8.960401 4.132003 36 1 0 -2.740276 7.011990 8.932405 37 1 0 -1.024496 6.795804 10.475521 38 1 0 0.629849 5.780448 11.983612 39 1 0 3.192031 4.971305 8.633555 40 1 0 1.514425 5.970861 7.117127 41 1 0 1.950692 8.702578 2.383670 42 1 0 0.410665 10.865280 -0.976096 43 1 0 -1.614027 11.500589 0.395490 44 1 0 -0.926986 11.085899 4.822176 45 1 0 -0.255343 10.104979 6.135546 46 1 0 -0.463333 6.500788 3.615256 47 1 0 -2.237209 6.493048 3.627207 48 1 0 -1.365131 7.414039 2.394255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898974 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654695 4.233165 4.794041 0.000000 5 N 5.467664 3.896743 5.601849 2.835734 0.000000 6 N 5.938927 5.197420 6.234803 3.090070 1.352096 7 N 7.652154 5.369761 5.653383 4.471252 2.188382 8 N 2.551974 5.244734 7.429539 2.781646 4.360039 9 N 9.344390 12.670956 13.203891 9.034399 10.132072 10 C 7.221316 5.873612 6.212322 4.052944 2.082752 11 C 6.630922 4.062551 5.230115 3.784526 1.345254 12 C 4.112732 3.000596 5.820746 2.422003 1.446810 13 C 4.043135 2.871819 4.880455 1.404792 2.497625 14 C 2.845480 2.993374 5.875560 2.437175 3.847286 15 C 3.701189 3.808743 5.598842 2.951127 5.053196 16 C 1.736481 4.212317 7.169137 2.944775 4.265465 17 C 1.719293 6.319317 9.539103 5.000850 5.934690 18 C 2.540948 6.332371 8.803704 4.101894 5.336263 19 C 8.190418 11.559208 12.303994 8.004879 9.138178 20 C 3.986012 7.618054 9.511229 4.779022 6.035018 21 C 4.702219 8.696645 10.859615 6.095006 7.019393 22 C 6.074578 9.922113 11.662239 6.981086 7.923159 23 C 6.760691 10.195614 11.255420 6.787133 7.968920 24 C 6.291608 9.297322 9.960391 5.634839 7.115064 25 C 4.977277 7.980021 9.017036 4.499811 6.099059 26 C 5.267768 2.371651 3.619395 2.356385 3.024304 27 C 6.426000 3.620209 2.345494 2.648571 3.661847 28 C 7.587514 4.072764 1.343772 4.031680 4.679119 29 C 7.827362 3.614604 2.347897 4.942246 5.156235 30 C 6.911635 2.344343 3.604156 4.792339 4.722817 31 C 5.598150 1.358265 4.058460 3.679462 3.693608 32 H 7.999974 6.947732 6.874772 4.781481 3.124603 33 H 6.828871 3.470838 4.994548 4.266613 2.134850 34 H 4.147481 4.777409 5.742317 0.975443 3.190616 35 H 2.841472 2.273224 6.216136 3.353442 4.124632 36 H 2.455449 7.230836 10.617408 6.063929 6.862359 37 H 4.426254 8.698347 11.378469 6.592625 7.268555 38 H 6.772886 10.779840 12.707280 8.000706 8.768731 39 H 7.115424 9.743047 9.808350 5.821818 7.442495 40 H 4.917057 7.367718 8.013037 3.652545 5.606071 41 H 6.571878 4.508087 2.586707 2.253558 3.769448 42 H 8.859224 4.504276 2.586739 5.984660 6.123921 43 H 7.343916 2.553641 4.504882 5.758809 5.451788 44 H 4.190480 2.293798 6.123867 3.357491 2.075344 45 H 3.522614 3.816740 6.768168 2.733651 2.039459 46 H 4.200993 4.644620 5.473594 2.608427 5.165204 47 H 3.440701 4.394346 6.573727 3.932239 5.958820 48 H 4.593718 3.480186 4.883784 3.354569 5.267654 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412286 6.403522 0.000000 9 N 9.126052 11.192775 7.630127 0.000000 10 C 1.317273 1.358438 5.700466 9.874511 0.000000 11 C 2.201627 1.317294 5.650805 11.289932 2.085759 12 C 2.433803 3.601489 3.366868 10.030840 3.471660 13 C 3.305590 4.410705 2.974061 10.015591 4.294546 14 C 4.606062 5.896709 2.478266 10.049569 5.724239 15 C 5.736117 6.928361 3.180156 10.371219 6.777472 16 C 4.699868 6.424967 1.299645 8.886713 5.969738 17 C 6.021866 8.041750 2.302619 7.750644 7.334649 18 C 5.220241 7.349260 1.381459 6.858761 6.519160 19 C 8.197004 10.324677 6.490040 1.156965 9.031837 20 C 5.593695 7.829783 2.467054 5.385128 6.804572 21 C 6.492944 8.744610 3.729578 4.826003 7.658843 22 C 7.211428 9.455666 4.874437 3.504825 8.265119 23 C 7.140164 9.337866 5.087540 2.591576 8.097758 24 C 6.328405 8.482423 4.253386 3.507619 7.288570 25 C 5.503190 7.689408 2.874842 4.829183 6.601107 26 C 4.050925 4.386438 4.434770 11.359026 4.682179 27 C 4.430494 4.484123 5.200337 11.544823 4.808394 28 C 5.519332 5.071415 6.546356 12.862780 5.666693 29 C 6.209792 5.545558 7.213225 13.940850 6.346443 30 C 5.945988 5.462860 6.687084 13.797201 6.251053 31 C 4.933650 4.903639 5.360350 12.570276 5.468090 32 H 2.097514 2.150111 6.315034 9.560558 1.080776 33 H 3.230456 2.143937 6.154082 12.242279 3.145044 34 H 3.194362 4.962608 1.955001 8.166177 4.319778 35 H 5.088856 6.145441 3.317595 10.940947 6.150017 36 H 6.893235 8.935782 3.344482 7.700194 8.190638 37 H 6.857869 9.067997 4.065322 5.629714 8.050676 38 H 8.037383 10.262412 5.831534 3.484040 9.058663 39 H 6.591912 8.627367 4.893825 3.489341 7.429263 40 H 5.102162 7.179794 2.528539 5.643156 6.177452 41 H 4.216851 4.530054 4.953500 10.749840 4.598661 42 H 7.157460 6.272595 8.286142 14.944531 7.173615 43 H 6.738383 6.140181 7.440221 14.700189 7.020473 44 H 3.260412 3.963803 4.084818 10.963385 4.120341 45 H 2.509950 4.179079 2.754960 9.207384 3.738195 46 H 5.625040 6.938772 3.005936 9.654486 6.645540 47 H 6.629966 7.919571 3.470368 10.540769 7.734837 48 H 6.094960 6.952545 4.187807 11.337936 6.996769 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381733 1.552040 0.000000 14 C 4.801044 2.546402 1.563585 0.000000 15 C 5.892460 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975872 2.527188 1.506703 2.481805 17 C 7.230680 4.806008 4.827233 3.916559 4.667313 18 C 6.670966 4.391129 4.280517 3.673818 4.351485 19 C 10.335367 8.959390 8.936858 8.923735 9.274891 20 C 7.370406 5.364955 5.292841 4.938518 5.488151 21 C 8.349550 6.398510 6.529760 6.144860 6.774799 22 C 9.219739 7.474795 7.595527 7.342147 7.890763 23 C 9.218260 7.666765 7.632423 7.541541 7.939993 24 C 8.339311 6.828866 6.607401 6.601068 6.881250 25 C 7.372587 5.635406 5.354647 5.241004 5.571249 26 C 3.312734 2.514789 1.525448 2.537097 3.000096 27 C 3.714743 3.580272 2.535293 3.621695 3.665543 28 C 4.381201 4.715812 3.805695 4.765107 4.657540 29 C 4.703027 5.072919 4.347159 5.118546 5.098355 30 C 4.386466 4.384755 3.844005 4.416999 4.641249 31 C 3.696633 3.103813 2.557417 3.121890 3.619741 32 H 3.128811 4.457660 5.221267 6.625655 7.626158 33 H 1.080463 2.866001 3.582482 4.881409 5.917507 34 H 4.338369 2.647763 1.931231 2.503913 3.102231 35 H 4.929641 2.743650 2.164489 1.092104 2.154425 36 H 8.154731 5.766977 5.886571 4.952448 5.664182 37 H 8.592908 6.547736 6.816077 6.306852 7.048665 38 H 10.053800 8.333363 8.555010 8.272098 8.869214 39 H 8.586324 7.286647 6.950402 7.077776 7.223736 40 H 6.827615 5.151508 4.641259 4.617603 4.798665 41 H 3.987673 3.823206 2.730369 3.865650 3.818619 42 H 5.533639 6.119655 5.429922 6.168926 6.062170 43 H 5.039541 5.061269 4.689257 5.087834 5.352316 44 H 2.734929 1.090096 2.183881 2.822803 4.232997 45 H 3.301401 1.089498 2.177311 2.731754 4.177416 46 H 6.054662 4.216480 2.778105 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246134 2.832744 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607511 5.701810 0.000000 20 C 3.597824 2.533553 1.473746 4.228168 0.000000 21 C 4.718314 3.028605 2.501398 3.717469 1.398619 22 C 5.973414 4.403436 3.772190 2.452458 2.418862 23 C 6.320692 5.198006 4.267214 1.434613 2.793557 24 C 5.540448 4.933049 3.762725 2.453572 2.418296 25 C 4.158733 3.753406 2.486608 3.719396 1.397761 26 C 3.869808 6.254691 5.767873 10.308135 6.777411 27 C 4.880027 7.248861 6.573121 10.558001 7.394243 28 C 6.129725 8.535388 7.921596 11.895711 8.771856 29 C 6.575767 8.987855 8.559759 12.934514 9.560393 30 C 5.868088 8.212973 7.964355 12.740871 9.099208 31 C 4.528524 6.854993 6.612105 11.494062 7.768915 32 H 6.749559 7.925278 7.022378 8.811697 7.094485 33 H 5.745171 7.656542 7.228627 11.258683 8.076332 34 H 2.469007 4.220080 3.205844 7.110681 3.805758 35 H 2.119847 4.263609 4.330990 9.801676 5.703156 36 H 3.490551 1.079160 2.204015 6.596959 2.931540 37 H 4.821470 2.743576 2.723887 4.582664 2.157448 38 H 6.860640 5.068823 4.645556 2.670835 3.401869 39 H 6.182475 5.870409 4.631771 2.672967 3.401105 40 H 3.779346 4.020164 2.684688 4.592767 2.146740 41 H 4.903655 7.155057 6.305180 9.805964 6.940211 42 H 7.639349 10.053363 9.635628 13.953608 10.630651 43 H 6.506935 8.764952 8.657313 13.625824 9.867031 44 H 3.398045 5.168771 5.020357 9.876382 6.133980 45 H 2.560505 3.945771 3.543675 8.122117 4.482023 46 H 2.769921 4.798400 4.201922 8.595204 5.103474 47 H 2.685977 4.466572 4.389354 9.435887 5.581494 48 H 3.436686 5.699913 5.408051 10.257113 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040912 9.082727 9.042487 7.942136 6.732821 27 C 8.717598 9.627888 9.390114 8.176965 7.091283 28 C 10.097771 11.009909 10.750480 9.516789 8.453476 29 C 10.848428 11.859600 11.726867 10.548788 9.404968 30 C 10.320821 11.430476 11.459392 10.376056 9.145178 31 C 8.966030 10.097980 10.185431 9.152712 7.891706 32 H 7.855192 8.292114 8.021448 7.269362 6.775180 33 H 9.084499 10.038649 10.092024 9.194059 8.147712 34 H 5.126729 6.014299 5.856836 4.743252 3.560521 35 H 6.797679 8.066560 8.396305 7.543770 6.170803 36 H 2.929189 4.245964 5.260072 5.268884 4.273242 37 H 1.084096 2.132281 3.383977 3.866081 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389068 3.866185 3.389396 2.141724 1.082834 41 H 8.282464 9.078489 8.709059 7.443271 6.458489 42 H 11.925483 12.926096 12.765317 11.566988 10.444349 43 H 11.040949 12.202746 12.315647 11.279301 10.015962 44 H 7.088912 8.242552 8.555213 7.784566 6.554343 45 H 5.413248 6.510742 6.810477 6.097346 4.912098 46 H 6.457255 7.444839 7.323628 6.168243 4.937931 47 H 6.777360 7.933160 8.086314 7.122060 5.809953 48 H 7.837640 8.941637 8.944140 7.835771 6.553192 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656138 5.649864 6.484432 7.252474 7.258307 33 H 3.142416 3.628125 4.034538 4.052588 3.612978 34 H 3.201414 3.615380 4.998361 5.879891 5.637553 35 H 2.759140 4.034343 4.986154 5.041293 4.089307 36 H 7.308598 8.324100 9.605186 10.027071 9.207988 37 H 8.336836 9.153559 10.518943 11.155250 10.503631 38 H 10.057942 10.648555 12.032158 12.851688 12.376167 39 H 8.168873 8.220452 9.508666 10.633663 10.601901 40 H 5.918559 6.161006 7.501539 8.503008 8.335561 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728205 3.972055 4.902339 4.956004 4.024032 45 H 3.460244 4.489876 5.708539 6.125555 5.417833 46 H 3.319337 3.650763 4.733179 5.439850 5.223317 47 H 4.010574 4.727223 5.639675 5.964330 5.413316 48 H 2.673696 3.195864 3.932197 4.244269 3.860187 31 32 33 34 35 31 C 0.000000 32 H 6.509066 0.000000 33 H 3.124177 4.158894 0.000000 34 H 4.436717 4.949145 4.921910 0.000000 35 H 2.822888 7.125385 4.809184 3.502663 0.000000 36 H 7.853016 8.730508 8.587284 5.259501 5.208006 37 H 9.127619 8.313572 9.264144 5.654049 6.806375 38 H 11.028588 9.041880 10.877306 7.036110 8.933873 39 H 9.453500 7.321847 9.464106 5.025939 8.083241 40 H 7.140040 6.421561 7.561774 2.777119 5.630795 41 H 3.363076 5.298576 4.172535 3.177009 4.518748 42 H 3.383904 8.037403 4.816959 6.932151 6.048092 43 H 2.131886 8.047839 4.133081 6.555889 4.557090 44 H 2.787660 5.156051 2.701668 3.637420 2.575938 45 H 4.093574 4.586327 3.795187 2.552119 3.022861 46 H 4.244921 7.387756 6.231225 2.675511 3.059591 47 H 4.434743 8.578296 6.847062 3.910607 2.518629 48 H 3.076743 7.890710 5.746380 3.774047 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317724 0.000000 38 H 4.710021 2.458077 0.000000 39 H 6.280603 4.949822 4.294459 0.000000 40 H 4.741483 4.290159 4.949890 2.472454 0.000000 41 H 8.230991 8.829813 10.121382 7.384063 5.482538 42 H 11.088493 12.237642 13.923276 11.611216 9.522284 43 H 9.710555 11.139551 13.116386 11.558351 9.249082 44 H 6.064548 7.097516 9.047526 8.299469 6.114810 45 H 4.854265 5.511589 7.327005 6.669261 4.602880 46 H 5.806709 6.889497 8.470143 6.394085 4.056531 47 H 5.354204 6.961447 8.863257 7.540283 5.150435 48 H 6.693286 8.112036 9.929972 8.103305 5.716654 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461789 5.954658 4.498838 0.000000 45 H 4.572734 7.183111 6.061518 1.771511 0.000000 46 H 3.491734 6.394778 6.057145 4.763914 4.402876 47 H 4.895603 6.878812 5.992313 4.923304 4.823443 48 H 3.557404 5.140407 4.555974 4.423723 4.740258 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724185 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985918315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000005 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000290 -0.000000605 -0.000000517 2 9 0.000000115 0.000000050 -0.000000045 3 9 0.000000723 0.000000800 0.000000292 4 8 0.000000393 0.000000010 0.000000157 5 7 -0.000000677 0.000000161 0.000000353 6 7 -0.000000134 0.000000240 0.000000437 7 7 0.000000116 -0.000000249 0.000000558 8 7 -0.000000161 -0.000000016 -0.000000429 9 7 -0.000000524 -0.000000216 -0.000000215 10 6 -0.000000259 0.000000826 0.000001048 11 6 -0.000000541 0.000000195 0.000000811 12 6 -0.000000011 -0.000000085 -0.000000012 13 6 -0.000000209 0.000000156 0.000000185 14 6 0.000000260 0.000000119 -0.000000254 15 6 0.000000216 0.000000018 -0.000000366 16 6 0.000000265 -0.000000295 -0.000000160 17 6 -0.000000259 -0.000000467 -0.000000573 18 6 -0.000000123 -0.000000495 -0.000000258 19 6 0.000000002 -0.000000713 0.000000348 20 6 -0.000000225 -0.000000372 -0.000000333 21 6 -0.000000417 -0.000000704 -0.000000201 22 6 -0.000000736 -0.000000464 -0.000000229 23 6 -0.000000337 -0.000000319 -0.000000209 24 6 -0.000000144 -0.000000096 -0.000000359 25 6 0.000000085 -0.000000144 -0.000000233 26 6 0.000000247 0.000000252 0.000000070 27 6 0.000000485 0.000000435 0.000000193 28 6 0.000000310 0.000000747 0.000000415 29 6 0.000000553 0.000000563 0.000000110 30 6 0.000000396 0.000000392 0.000000135 31 6 0.000000175 0.000000312 0.000000034 32 1 -0.000000458 0.000000326 0.000000864 33 1 -0.000000159 0.000000354 0.000000474 34 1 0.000000152 0.000000167 -0.000000009 35 1 0.000000069 -0.000000087 -0.000000250 36 1 -0.000000313 -0.000000729 -0.000000611 37 1 -0.000000468 -0.000000803 -0.000000333 38 1 -0.000000593 -0.000000762 -0.000000219 39 1 0.000000081 -0.000000025 -0.000000043 40 1 0.000000121 -0.000000046 -0.000000096 41 1 0.000000376 0.000000564 0.000000252 42 1 0.000000583 0.000000738 0.000000308 43 1 0.000000313 0.000000374 0.000000101 44 1 -0.000000223 -0.000000056 0.000000053 45 1 -0.000000354 -0.000000203 0.000000063 46 1 0.000000530 0.000000117 -0.000000330 47 1 0.000000511 -0.000000074 -0.000000584 48 1 0.000000535 0.000000109 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001048 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000147 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= 3.59D-11 DEPred=-1.33D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.99590983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12630 0.87370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 0.00000 2.05885 R21 2.95475 0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 -0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 -0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96769 A16 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 -0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 -0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 -0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 0.00000 -0.00000 0.00000 -0.00000 1.88941 A33 1.92159 -0.00000 -0.00000 0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 -0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 -0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 -0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A53 2.07799 -0.00000 -0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00022 D116 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D119 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.471735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928287 6.666316 2 9 0 -2.012117 10.806875 2.820640 3 9 0 2.347921 9.408347 -0.072982 4 8 0 1.087459 8.426214 4.446915 5 7 0 1.127612 11.186075 5.097248 6 7 0 2.117661 10.906748 5.974713 7 7 0 2.737423 12.579388 4.591081 8 7 0 -0.487014 7.382611 6.488844 9 7 0 3.761063 4.252780 12.000364 10 6 0 3.055623 11.765438 5.631075 11 6 0 1.519793 12.182375 4.282823 12 6 0 -0.105026 10.428590 5.106133 13 6 0 -0.056468 9.192650 4.168624 14 6 0 -1.346577 8.331812 4.367059 15 6 0 -1.353533 7.107228 3.441433 16 6 0 -1.470722 7.876729 5.798017 17 6 0 -2.190358 7.236013 8.031304 18 6 0 -0.870747 7.018995 7.765152 19 6 0 2.981799 4.724008 11.286739 20 6 0 0.123777 6.437849 8.684456 21 6 0 -0.112261 6.381117 10.061847 22 6 0 0.818492 5.818551 10.917109 23 6 0 2.013404 5.306769 10.403158 24 6 0 2.264230 5.366837 9.030218 25 6 0 1.324736 5.928581 8.182378 26 6 0 0.058020 9.654068 2.719149 27 6 0 1.168250 9.311367 1.951941 28 6 0 1.265855 9.754699 0.644582 29 6 0 0.293962 10.539150 0.050138 30 6 0 -0.818771 10.888945 0.804422 31 6 0 -0.913275 10.444067 2.109444 32 1 0 4.001413 11.812069 6.152020 33 1 0 0.892571 12.581585 3.498845 34 1 0 0.947412 8.008148 5.317029 35 1 0 -2.208150 8.960410 4.132008 36 1 0 -2.740281 7.011984 8.932404 37 1 0 -1.024524 6.795747 10.475518 38 1 0 0.629825 5.780396 11.983606 39 1 0 3.192060 4.971369 8.633560 40 1 0 1.514450 5.970920 7.117134 41 1 0 1.950688 8.702573 2.383670 42 1 0 0.410664 10.865273 -0.976099 43 1 0 -1.614026 11.500589 0.395487 44 1 0 -0.926981 11.085906 4.822172 45 1 0 -0.255346 10.104984 6.135545 46 1 0 -0.463343 6.500793 3.615255 47 1 0 -2.237220 6.493055 3.627213 48 1 0 -1.365145 7.414045 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898981 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654697 4.233166 4.794040 0.000000 5 N 5.467672 3.896747 5.601852 2.835732 0.000000 6 N 5.938931 5.197424 6.234808 3.090069 1.352097 7 N 7.652162 5.369767 5.653379 4.471243 2.188382 8 N 2.551974 5.244735 7.429537 2.781645 4.360034 9 N 9.344392 12.670955 13.203883 9.034395 10.132061 10 C 7.221321 5.873617 6.212325 4.052940 2.082753 11 C 6.630932 4.062558 5.230112 3.784519 1.345254 12 C 4.112741 3.000596 5.820746 2.422003 1.446810 13 C 4.043139 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847286 15 C 3.701183 3.808740 5.598841 2.951129 5.053197 16 C 1.736481 4.212320 7.169137 2.944775 4.265465 17 C 1.719293 6.319323 9.539102 5.000850 5.934695 18 C 2.540948 6.332374 8.803702 4.101894 5.336263 19 C 8.190420 11.559208 12.303987 8.004876 9.138168 20 C 3.986013 7.618056 9.511225 4.779020 6.035015 21 C 4.702219 8.696658 10.859621 6.095015 7.019412 22 C 6.074578 9.922124 11.662242 6.981093 7.923172 23 C 6.760693 10.195615 11.255414 6.787130 7.968912 24 C 6.291610 9.297313 9.960375 5.634824 7.115033 25 C 4.977279 7.980011 9.017020 4.499795 6.099027 26 C 5.267771 2.371651 3.619395 2.356385 3.024306 27 C 6.426002 3.620209 2.345494 2.648570 3.661848 28 C 7.587515 4.072764 1.343772 4.031679 4.679122 29 C 7.827365 3.614604 2.347897 4.942246 5.156239 30 C 6.911639 2.344343 3.604156 4.792339 4.722821 31 C 5.598155 1.358265 4.058460 3.679462 3.693612 32 H 7.999978 6.947738 6.874777 4.781477 3.124603 33 H 6.828884 3.470846 4.994540 4.266606 2.134850 34 H 4.147483 4.777410 5.742316 0.975443 3.190611 35 H 2.841473 2.273225 6.216139 3.353442 4.124632 36 H 2.455448 7.230842 10.617407 6.063930 6.862365 37 H 4.426254 8.698370 11.378484 6.592643 7.268594 38 H 6.772886 10.779856 12.707289 8.000718 8.768756 39 H 7.115426 9.743030 9.808324 5.821795 7.442447 40 H 4.917061 7.367700 8.013011 3.652514 5.606017 41 H 6.571878 4.508087 2.586707 2.253557 3.769448 42 H 8.859227 4.504276 2.586739 5.984659 6.123926 43 H 7.343921 2.553640 4.504882 5.758808 5.451793 44 H 4.190494 2.293798 6.123864 3.357491 2.075344 45 H 3.522620 3.816738 6.768169 2.733654 2.039459 46 H 4.200988 4.644616 5.473589 2.608428 5.165202 47 H 3.440690 4.394346 6.573727 3.932239 5.958820 48 H 4.593712 3.480183 4.883787 3.354574 5.267657 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403514 0.000000 9 N 9.126036 11.192752 7.630128 0.000000 10 C 1.317273 1.358438 5.700458 9.874488 0.000000 11 C 2.201627 1.317294 5.650800 11.289916 2.085760 12 C 2.433804 3.601489 3.366867 10.030837 3.471660 13 C 3.305590 4.410702 2.974060 10.015588 4.294545 14 C 4.606060 5.896706 2.478266 10.049569 5.724237 15 C 5.736118 6.928358 3.180158 10.371223 6.777471 16 C 4.699865 6.424965 1.299644 8.886714 5.969734 17 C 6.021867 8.041754 2.302619 7.750647 7.334651 18 C 5.220237 7.349257 1.381459 6.858762 6.519155 19 C 8.196989 10.324657 6.490041 1.156965 9.031817 20 C 5.593688 7.829775 2.467054 5.385129 6.804562 21 C 6.492962 8.744629 3.729581 4.826003 7.658860 22 C 7.211440 9.455678 4.874440 3.504826 8.265130 23 C 7.140151 9.337849 5.087540 2.591577 8.097740 24 C 6.328366 8.482379 4.253384 3.507619 7.288524 25 C 5.503150 7.689365 2.874839 4.829183 6.601062 26 C 4.050929 4.386437 4.434770 11.359022 4.682182 27 C 4.430498 4.484119 5.200335 11.544816 4.808396 28 C 5.519337 5.071414 6.546354 12.862774 5.666697 29 C 6.209799 5.545561 7.213224 13.940844 6.346449 30 C 5.945994 5.462865 6.687084 13.797197 6.251059 31 C 4.933655 4.903643 5.360350 12.570273 5.468095 32 H 2.097514 2.150111 6.315024 9.560531 1.080776 33 H 3.230456 2.143937 6.154079 12.242266 3.145044 34 H 3.194356 4.962597 1.955001 8.166173 4.319769 35 H 5.088854 6.145441 3.317594 10.940946 6.150016 36 H 6.893237 8.935788 3.344482 7.700198 8.190641 37 H 6.857908 9.068040 4.065328 5.629713 8.050717 38 H 8.037409 10.262440 5.831537 3.484041 9.058690 39 H 6.591853 8.627299 4.893821 3.489341 7.429193 40 H 5.102096 7.179725 2.528533 5.643156 6.177380 41 H 4.216854 4.530045 4.953498 10.749833 4.598659 42 H 7.157468 6.272598 8.286141 14.944525 7.173622 43 H 6.738389 6.140189 7.440221 14.700186 7.020480 44 H 3.260413 3.963804 4.084821 10.963385 4.120342 45 H 2.509951 4.179080 2.754960 9.207384 3.738197 46 H 5.625039 6.938765 3.005940 9.654492 6.645536 47 H 6.629964 7.919568 3.470369 10.540772 7.734835 48 H 6.094964 6.952544 4.187809 11.337940 6.996771 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381730 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892458 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975874 2.527189 1.506703 2.481805 17 C 7.230686 4.806015 4.827236 3.916559 4.667309 18 C 6.670966 4.391133 4.280519 3.673819 4.351485 19 C 10.335354 8.959387 8.936855 8.923736 9.274894 20 C 7.370402 5.364957 5.292840 4.938518 5.488152 21 C 8.349569 6.398530 6.529770 6.144864 6.774797 22 C 9.219752 7.474810 7.595535 7.342150 7.890761 23 C 9.218249 7.666764 7.632421 7.541542 7.939996 24 C 8.339275 6.828848 6.607389 6.601066 6.881257 25 C 7.372552 5.635387 5.354633 5.241001 5.571256 26 C 3.312733 2.514789 1.525449 2.537097 3.000095 27 C 3.714738 3.580272 2.535293 3.621695 3.665543 28 C 4.381198 4.715812 3.805695 4.765107 4.657539 29 C 4.703029 5.072919 4.347159 5.118546 5.098354 30 C 4.386470 4.384755 3.844005 4.416999 4.641247 31 C 3.696636 3.103813 2.557418 3.121890 3.619740 32 H 3.128811 4.457660 5.221266 6.625653 7.626156 33 H 1.080463 2.866001 3.582480 4.881409 5.917505 34 H 4.338361 2.647762 1.931231 2.503915 3.102236 35 H 4.929642 2.743649 2.164489 1.092104 2.154425 36 H 8.154740 5.766985 5.886574 4.952447 5.664177 37 H 8.592949 6.547772 6.816097 6.306860 7.048661 38 H 10.053827 8.333387 8.555023 8.272102 8.869211 39 H 8.586268 7.286616 6.950382 7.077771 7.223745 40 H 6.827556 5.151470 4.641232 4.617597 4.798677 41 H 3.987665 3.823205 2.730368 3.865650 3.818620 42 H 5.533642 6.119655 5.429922 6.168926 6.062168 43 H 5.039547 5.061269 4.689257 5.087834 5.352314 44 H 2.734930 1.090096 2.183880 2.822804 4.232997 45 H 3.301402 1.089498 2.177311 2.731752 4.177415 46 H 6.054656 4.216480 2.778104 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028603 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418296 25 C 4.158731 3.753410 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308131 6.777410 27 C 4.880027 7.248861 6.573120 10.557996 7.394241 28 C 6.129724 8.535388 7.921595 11.895705 8.771854 29 C 6.575767 8.987857 8.559760 12.934510 9.560392 30 C 5.868089 8.212976 7.964356 12.740868 9.099208 31 C 4.528526 6.854996 6.612107 11.494060 7.768916 32 H 6.749554 7.925278 7.022371 8.811672 7.094473 33 H 5.745174 7.656551 7.228629 11.258672 8.076330 34 H 2.469007 4.220081 3.205844 7.110678 3.805757 35 H 2.119847 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779343 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155056 6.305179 9.805957 6.940208 42 H 7.639349 10.053365 9.635629 13.953603 10.630650 43 H 6.506937 8.764956 8.657315 13.625821 9.867031 44 H 3.398050 5.168784 5.020365 9.876382 6.133985 45 H 2.560505 3.945778 3.543679 8.122118 4.482027 46 H 2.769921 4.798397 4.201923 8.595210 5.103477 47 H 2.685975 4.466564 4.389351 9.435889 5.581493 48 H 3.436685 5.699909 5.408051 10.257117 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040921 9.082734 9.042485 7.942123 6.732808 27 C 8.717606 9.627894 9.390110 8.176950 7.091268 28 C 10.097779 11.009914 10.750475 9.516774 8.453462 29 C 10.848436 11.859606 11.726863 10.548774 9.404955 30 C 10.320832 11.430484 11.459390 10.376044 9.145166 31 C 8.966041 10.097989 10.185430 9.152701 7.891694 32 H 7.855208 8.292124 8.021426 7.269309 6.775130 33 H 9.084519 10.038664 10.092015 9.194028 8.147682 34 H 5.126737 6.014304 5.856834 4.743239 3.560506 35 H 6.797682 8.066562 8.396305 7.543767 6.170799 36 H 2.929184 4.245963 5.260076 5.268891 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078493 8.709053 7.443255 6.458472 42 H 11.925491 12.926102 12.765313 11.566974 10.444336 43 H 11.040960 12.202755 12.315646 11.279289 10.015950 44 H 7.088935 8.242570 8.555214 7.784551 6.554328 45 H 5.413271 6.510759 6.810478 6.097330 4.912080 46 H 6.457254 7.444839 7.323633 6.168253 4.937941 47 H 6.777351 7.933153 8.086316 7.122070 5.809964 48 H 7.837640 8.941638 8.944144 7.835778 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656140 5.649866 6.484437 7.252481 7.258315 33 H 3.142413 3.628117 4.034532 4.052586 3.612981 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759141 4.034345 4.986156 5.041295 4.089310 36 H 7.308600 8.324100 9.605186 10.027072 9.207992 37 H 8.336855 9.153576 10.518960 11.155269 10.503651 38 H 10.057955 10.648566 12.032168 12.851701 12.376180 39 H 8.168852 8.220428 9.508642 10.633640 10.601880 40 H 5.918534 6.160979 7.501514 8.502985 8.335539 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728203 3.972052 4.902336 4.956002 4.024029 45 H 3.460244 4.489877 5.708540 6.125555 5.417833 46 H 3.319333 3.650759 4.733174 5.439844 5.223312 47 H 4.010575 4.727224 5.639676 5.964330 5.413316 48 H 2.673697 3.195867 3.932199 4.244268 3.860185 31 32 33 34 35 31 C 0.000000 32 H 6.509072 0.000000 33 H 3.124180 4.158894 0.000000 34 H 4.436717 4.949136 4.921903 0.000000 35 H 2.822890 7.125383 4.809187 3.502663 0.000000 36 H 7.853020 8.730509 8.587295 5.259502 5.208006 37 H 9.127640 8.313613 9.264186 5.654066 6.806383 38 H 11.028602 9.041907 10.877334 7.036121 8.933878 39 H 9.453481 7.321767 9.464056 5.025918 8.083235 40 H 7.140018 6.421483 7.561722 2.777086 5.630788 41 H 3.363077 5.298575 4.172525 3.177008 4.518750 42 H 3.383904 8.037411 4.816958 6.932151 6.048095 43 H 2.131886 8.047847 4.133087 6.555889 4.557092 44 H 2.787658 5.156052 2.701669 3.637420 2.575938 45 H 4.093573 4.586329 3.795189 2.552120 3.022855 46 H 4.244917 7.387752 6.231219 2.675516 3.059591 47 H 4.434743 8.578292 6.847063 3.910609 2.518631 48 H 3.076742 7.890713 5.746379 3.774053 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317710 0.000000 38 H 4.710016 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741493 4.290159 4.949890 2.472453 0.000000 41 H 8.230990 8.829828 10.121391 7.384038 5.482509 42 H 11.088495 12.237660 13.923288 11.611193 9.522261 43 H 9.710560 11.139572 13.116401 11.558331 9.249061 44 H 6.064562 7.097556 9.047553 8.299442 6.114778 45 H 4.854273 5.511628 7.327032 6.669235 4.602845 46 H 5.806706 6.889493 8.470140 6.394099 4.056549 47 H 5.354195 6.961431 8.863246 7.540300 5.150456 48 H 6.693281 8.112034 9.929971 8.103314 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461787 5.954655 4.498836 0.000000 45 H 4.572735 7.183111 6.061517 1.771511 0.000000 46 H 3.491731 6.394772 6.057140 4.763913 4.402876 47 H 4.895604 6.878812 5.992314 4.923305 4.823441 48 H 3.557410 5.140406 4.555970 4.423723 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987414104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000014 -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 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2807 2688. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000129 -0.000000515 -0.000000533 2 9 0.000000145 0.000000027 -0.000000018 3 9 0.000000651 0.000000842 0.000000358 4 8 0.000000241 0.000000111 0.000000128 5 7 -0.000000344 0.000000188 0.000000287 6 7 -0.000000118 0.000000097 0.000000506 7 7 -0.000000298 0.000000084 0.000000567 8 7 -0.000000026 -0.000000191 -0.000000204 9 7 -0.000000379 -0.000000361 -0.000000031 10 6 -0.000000381 0.000000474 0.000001006 11 6 -0.000000296 0.000000448 0.000000649 12 6 -0.000000231 -0.000000134 0.000000081 13 6 0.000000003 0.000000123 0.000000037 14 6 0.000000177 -0.000000023 -0.000000260 15 6 0.000000386 0.000000042 -0.000000392 16 6 0.000000036 -0.000000193 -0.000000332 17 6 -0.000000128 -0.000000563 -0.000000514 18 6 -0.000000149 -0.000000436 -0.000000236 19 6 -0.000000345 -0.000000429 -0.000000031 20 6 -0.000000203 -0.000000384 -0.000000325 21 6 -0.000000387 -0.000000566 -0.000000352 22 6 -0.000000471 -0.000000532 -0.000000213 23 6 -0.000000291 -0.000000370 -0.000000177 24 6 -0.000000153 -0.000000192 -0.000000186 25 6 -0.000000098 -0.000000198 -0.000000124 26 6 0.000000180 0.000000306 0.000000079 27 6 0.000000408 0.000000488 0.000000203 28 6 0.000000487 0.000000667 0.000000280 29 6 0.000000491 0.000000611 0.000000203 30 6 0.000000366 0.000000394 0.000000130 31 6 0.000000206 0.000000251 0.000000058 32 1 -0.000000443 0.000000324 0.000000862 33 1 -0.000000152 0.000000272 0.000000575 34 1 0.000000104 0.000000107 0.000000057 35 1 0.000000114 -0.000000110 -0.000000281 36 1 -0.000000300 -0.000000734 -0.000000590 37 1 -0.000000461 -0.000000708 -0.000000357 38 1 -0.000000559 -0.000000694 -0.000000251 39 1 -0.000000029 -0.000000074 -0.000000030 40 1 0.000000065 -0.000000090 -0.000000129 41 1 0.000000389 0.000000540 0.000000231 42 1 0.000000596 0.000000743 0.000000280 43 1 0.000000346 0.000000361 0.000000083 44 1 -0.000000211 -0.000000038 0.000000071 45 1 -0.000000284 -0.000000172 0.000000100 46 1 0.000000473 0.000000122 -0.000000338 47 1 0.000000471 -0.000000067 -0.000000572 48 1 0.000000530 0.000000156 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001006 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000044 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= -4.23D-11 DEPred=-6.47D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.57360527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82863 0.17137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 0.00000 -0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 -0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 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2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 -0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 -0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 -0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20810 -0.00000 0.00000 -0.00000 0.00000 2.20810 A15 1.96769 0.00000 -0.00000 0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 -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 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.113563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928277 6.666312 2 9 0 -2.012122 10.806871 2.820636 3 9 0 2.347919 9.408347 -0.072984 4 8 0 1.087458 8.426220 4.446917 5 7 0 1.127611 11.186075 5.097254 6 7 0 2.117645 10.906750 5.974737 7 7 0 2.737441 12.579370 4.591097 8 7 0 -0.487012 7.382617 6.488844 9 7 0 3.761070 4.252785 12.000359 10 6 0 3.055618 11.765431 5.631107 11 6 0 1.519812 12.182365 4.282826 12 6 0 -0.105031 10.428597 5.106127 13 6 0 -0.056471 9.192654 4.168623 14 6 0 -1.346578 8.331815 4.367058 15 6 0 -1.353535 7.107232 3.441432 16 6 0 -1.470722 7.876731 5.798017 17 6 0 -2.190358 7.236005 8.031300 18 6 0 -0.870745 7.018996 7.765151 19 6 0 2.981804 4.724012 11.286735 20 6 0 0.123780 6.437851 8.684454 21 6 0 -0.112254 6.381127 10.061846 22 6 0 0.818499 5.818562 10.917108 23 6 0 2.013408 5.306772 10.403155 24 6 0 2.264230 5.366833 9.030214 25 6 0 1.324735 5.928577 8.182374 26 6 0 0.058017 9.654069 2.719146 27 6 0 1.168248 9.311369 1.951939 28 6 0 1.265852 9.754698 0.644579 29 6 0 0.293957 10.539145 0.050133 30 6 0 -0.818776 10.888939 0.804417 31 6 0 -0.913279 10.444064 2.109440 32 1 0 4.001400 11.812061 6.152066 33 1 0 0.892605 12.581571 3.498833 34 1 0 0.947413 8.008160 5.317033 35 1 0 -2.208152 8.960413 4.132009 36 1 0 -2.740281 7.011969 8.932398 37 1 0 -1.024514 6.795762 10.475517 38 1 0 0.629836 5.780412 11.983605 39 1 0 3.192057 4.971360 8.633555 40 1 0 1.514446 5.970911 7.117129 41 1 0 1.950688 8.702578 2.383670 42 1 0 0.410658 10.865266 -0.976104 43 1 0 -1.614033 11.500581 0.395481 44 1 0 -0.926979 11.085917 4.822153 45 1 0 -0.255366 10.104995 6.135538 46 1 0 -0.463345 6.500797 3.615253 47 1 0 -2.237221 6.493058 3.627215 48 1 0 -1.365150 7.414048 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898985 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794042 0.000000 5 N 5.467676 3.896756 5.601860 2.835727 0.000000 6 N 5.938921 5.197433 6.234836 3.090072 1.352097 7 N 7.652167 5.369789 5.653386 4.471228 2.188382 8 N 2.551974 5.244733 7.429537 2.781642 4.360026 9 N 9.344392 12.670955 13.203880 9.034392 10.132051 10 C 7.221315 5.873634 6.212354 4.052935 2.082753 11 C 6.630943 4.062578 5.230107 3.784504 1.345253 12 C 4.112750 3.000593 5.820745 2.422004 1.446810 13 C 4.043142 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993371 5.875560 2.437176 3.847285 15 C 3.701178 3.808734 5.598841 2.951132 5.053197 16 C 1.736481 4.212319 7.169136 2.944774 4.265461 17 C 1.719293 6.319326 9.539102 5.000850 5.934695 18 C 2.540948 6.332375 8.803702 4.101892 5.336258 19 C 8.190420 11.559209 12.303984 8.004874 9.138160 20 C 3.986013 7.618056 9.511224 4.779018 6.035008 21 C 4.702220 8.696656 10.859618 6.095010 7.019399 22 C 6.074579 9.922122 11.662239 6.981088 7.923159 23 C 6.760693 10.195615 11.255412 6.787128 7.968903 24 C 6.291609 9.297315 9.960374 5.634825 7.115030 25 C 4.977278 7.980013 9.017021 4.499796 6.099026 26 C 5.267774 2.371651 3.619395 2.356385 3.024313 27 C 6.426003 3.620209 2.345494 2.648571 3.661854 28 C 7.587516 4.072764 1.343772 4.031681 4.679131 29 C 7.827367 3.614604 2.347897 4.942247 5.156251 30 C 6.911641 2.344343 3.604156 4.792340 4.722834 31 C 5.598157 1.358265 4.058460 3.679463 3.693623 32 H 7.999966 6.947754 6.874816 4.781475 3.124604 33 H 6.828904 3.470871 4.994514 4.266587 2.134850 34 H 4.147483 4.777408 5.742319 0.975443 3.190599 35 H 2.841473 2.273222 6.216140 3.353443 4.124632 36 H 2.455448 7.230847 10.617407 6.063930 6.862368 37 H 4.426256 8.698367 11.378480 6.592636 7.268577 38 H 6.772887 10.779854 12.707284 8.000712 8.768740 39 H 7.115425 9.743033 9.808325 5.821798 7.442449 40 H 4.917059 7.367703 8.013014 3.652520 5.606021 41 H 6.571880 4.508087 2.586707 2.253559 3.769450 42 H 8.859228 4.504276 2.586739 5.984661 6.123938 43 H 7.343923 2.553641 4.504882 5.758809 5.451807 44 H 4.190518 2.293791 6.123853 3.357491 2.075344 45 H 3.522620 3.816726 6.768173 2.733661 2.039459 46 H 4.200984 4.644610 5.473586 2.608431 5.165201 47 H 3.440681 4.394340 6.573728 3.932242 5.958819 48 H 4.593707 3.480175 4.883788 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412262 6.403497 0.000000 9 N 9.126018 11.192720 7.630127 0.000000 10 C 1.317273 1.358438 5.700438 9.874456 0.000000 11 C 2.201627 1.317294 5.650790 11.289897 2.085760 12 C 2.433804 3.601489 3.366869 10.030843 3.471661 13 C 3.305594 4.410699 2.974059 10.015588 4.294547 14 C 4.606057 5.896705 2.478267 10.049569 5.724235 15 C 5.736119 6.928356 3.180160 10.371223 6.777472 16 C 4.699853 6.424959 1.299644 8.886713 5.969723 17 C 6.021853 8.041750 2.302619 7.750646 7.334636 18 C 5.220219 7.349244 1.381459 6.858762 6.519135 19 C 8.196971 10.324627 6.490040 1.156965 9.031786 20 C 5.593668 7.829754 2.467054 5.385129 6.804536 21 C 6.492932 8.744602 3.729580 4.826003 7.658824 22 C 7.211412 9.455648 4.874438 3.504826 8.265093 23 C 7.140132 9.337821 5.087540 2.591577 8.097710 24 C 6.328357 8.482356 4.253385 3.507619 7.288503 25 C 5.503142 7.689347 2.874840 4.829183 6.601045 26 C 4.050944 4.386445 4.434769 11.359022 4.682198 27 C 4.430519 4.484122 5.200335 11.544814 4.808416 28 C 5.519363 5.071425 6.546353 12.862771 5.666725 29 C 6.209824 5.545583 7.213223 13.940843 6.346481 30 C 5.946015 5.462892 6.687082 13.797197 6.251088 31 C 4.933671 4.903663 5.360349 12.570273 5.468117 32 H 2.097515 2.150112 6.315001 9.560488 1.080776 33 H 3.230456 2.143937 6.154074 12.242250 3.145044 34 H 3.194345 4.962574 1.954999 8.166171 4.319752 35 H 5.088850 6.145446 3.317594 10.940946 6.150016 36 H 6.893223 8.935787 3.344482 7.700197 8.190627 37 H 6.857872 9.068011 4.065325 5.629714 8.050677 38 H 8.037376 10.262407 5.831536 3.484041 9.058648 39 H 6.591853 8.627279 4.893823 3.489340 7.429179 40 H 5.102099 7.179714 2.528536 5.643155 6.177373 41 H 4.216873 4.530037 4.953498 10.749830 4.598673 42 H 7.157494 6.272624 8.286140 14.944523 7.173657 43 H 6.738409 6.140220 7.440220 14.700186 7.020510 44 H 3.260412 3.963806 4.084832 10.963399 4.120343 45 H 2.509950 4.179081 2.754964 9.207401 3.738196 46 H 5.625042 6.938757 3.005944 9.654493 6.645535 47 H 6.629962 7.919566 3.470370 10.540771 7.734834 48 H 6.094971 6.952547 4.187812 11.337942 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892456 3.919367 2.561283 1.535069 0.000000 16 C 5.456883 2.975877 2.527189 1.506703 2.481804 17 C 7.230691 4.806024 4.827238 3.916559 4.667306 18 C 6.670961 4.391139 4.280520 3.673819 4.351484 19 C 10.335336 8.959395 8.936856 8.923736 9.274895 20 C 7.370392 5.364964 5.292841 4.938518 5.488152 21 C 8.349555 6.398532 6.529768 6.144863 6.774798 22 C 9.219735 7.474813 7.595533 7.342149 7.890762 23 C 9.218233 7.666771 7.632422 7.541542 7.939996 24 C 8.339264 6.828859 6.607392 6.601066 6.881257 25 C 7.372543 5.635398 5.354636 5.241002 5.571256 26 C 3.312736 2.514788 1.525448 2.537096 3.000093 27 C 3.714734 3.580271 2.535294 3.621696 3.665543 28 C 4.381199 4.715811 3.805695 4.765107 4.657537 29 C 4.703040 5.072918 4.347159 5.118545 5.098350 30 C 4.386488 4.384753 3.844005 4.416998 4.641242 31 C 3.696652 3.103811 2.557417 3.121888 3.619735 32 H 3.128812 4.457661 5.221270 6.625650 7.626158 33 H 1.080463 2.866002 3.582474 4.881411 5.917502 34 H 4.338342 2.647761 1.931232 2.503917 3.102243 35 H 4.929649 2.743645 2.164489 1.092105 2.154425 36 H 8.154748 5.766996 5.886577 4.952447 5.664173 37 H 8.592934 6.547770 6.816093 6.306858 7.048661 38 H 10.053808 8.333388 8.555020 8.272101 8.869213 39 H 8.586258 7.286630 6.950387 7.077773 7.223745 40 H 6.827552 5.151486 4.641239 4.617599 4.798676 41 H 3.987652 3.823205 2.730369 3.865651 3.818623 42 H 5.533654 6.119653 5.429922 6.168925 6.062164 43 H 5.039570 5.061267 4.689256 5.087832 5.352307 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177311 2.731745 4.177412 46 H 6.054649 4.216481 2.778103 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718316 3.028605 2.501398 3.717470 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453573 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308131 6.777410 27 C 4.880027 7.248862 6.573120 10.557994 7.394240 28 C 6.129724 8.535388 7.921594 11.895704 8.771853 29 C 6.575766 8.987858 8.559760 12.934509 9.560391 30 C 5.868089 8.212978 7.964357 12.740868 9.099208 31 C 4.528525 6.854998 6.612108 11.494060 7.768916 32 H 6.749540 7.925256 7.022344 8.811631 7.094439 33 H 5.745178 7.656565 7.228631 11.258659 8.076327 34 H 2.469007 4.220080 3.205843 7.110676 3.805755 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743575 2.723888 4.582664 2.157449 38 H 6.860642 5.068823 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779344 4.020167 2.684688 4.592767 2.146740 41 H 4.903655 7.155056 6.305178 9.805955 6.940207 42 H 7.639348 10.053365 9.635628 13.953602 10.630649 43 H 6.506936 8.764958 8.657316 13.625821 9.867031 44 H 3.398064 5.168807 5.020383 9.876398 6.134002 45 H 2.560502 3.945784 3.543687 8.122135 4.482039 46 H 2.769921 4.798394 4.201924 8.595211 5.103478 47 H 2.685974 4.466558 4.389349 9.435889 5.581491 48 H 3.436685 5.699906 5.408051 10.257119 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042485 7.942124 6.732810 27 C 8.717603 9.627891 9.390108 8.176950 7.091269 28 C 10.097776 11.009911 10.750473 9.516774 8.453462 29 C 10.848434 11.859604 11.726862 10.548774 9.404956 30 C 10.320830 11.430482 11.459390 10.376045 9.145167 31 C 8.966039 10.097987 10.185429 9.152702 7.891696 32 H 7.855162 8.292075 8.021386 7.269282 6.775107 33 H 9.084513 10.038654 10.092004 9.194018 8.147676 34 H 5.126732 6.014299 5.856831 4.743240 3.560508 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260075 5.268888 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282467 9.078489 8.709051 7.443256 6.458473 42 H 11.925489 12.926100 12.765312 11.566974 10.444337 43 H 11.040958 12.202753 12.315645 11.279291 10.015952 44 H 7.088949 8.242584 8.555230 7.784569 6.554346 45 H 5.413277 6.510769 6.810494 6.097351 4.912100 46 H 6.457256 7.444841 7.323634 6.168253 4.937941 47 H 6.777351 7.933153 8.086315 7.122067 5.809961 48 H 7.837640 8.941639 8.944145 7.835779 6.553199 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656159 5.649892 6.484472 7.252520 7.258347 33 H 3.142406 3.628096 4.034513 4.052582 3.612991 34 H 3.201415 3.615381 4.998362 5.879892 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089309 36 H 7.308603 8.324101 9.605187 10.027074 9.207994 37 H 8.336851 9.153572 10.518956 11.155264 10.503647 38 H 10.057952 10.648562 12.032164 12.851697 12.376178 39 H 8.168855 8.220430 9.508644 10.633642 10.601883 40 H 5.918538 6.160983 7.501517 8.502988 8.335542 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728195 3.972043 4.902324 4.955989 4.024017 45 H 3.460243 4.489880 5.708542 6.125553 5.417827 46 H 3.319329 3.650756 4.733169 5.439838 5.223305 47 H 4.010573 4.727224 5.639675 5.964327 5.413312 48 H 2.673696 3.195869 3.932199 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509095 0.000000 33 H 3.124191 4.158894 0.000000 34 H 4.436717 4.949119 4.921884 0.000000 35 H 2.822889 7.125382 4.809199 3.502665 0.000000 36 H 7.853024 8.730487 8.587314 5.259501 5.208006 37 H 9.127636 8.313561 9.264181 5.654058 6.806380 38 H 11.028599 9.041851 10.877323 7.036114 8.933876 39 H 9.453484 7.321749 9.464045 5.025922 8.083237 40 H 7.140022 6.421474 7.561718 2.777095 5.630791 41 H 3.363077 5.298596 4.172495 3.177011 4.518752 42 H 3.383904 8.037454 4.816954 6.932153 6.048095 43 H 2.131886 8.047881 4.133106 6.555889 4.557090 44 H 2.787648 5.156052 2.701674 3.637422 2.575941 45 H 4.093567 4.586328 3.795191 2.552126 3.022842 46 H 4.244911 7.387753 6.231209 2.675525 3.059591 47 H 4.434739 8.578290 6.847064 3.910616 2.518631 48 H 3.076736 7.890723 5.746376 3.774062 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317719 0.000000 38 H 4.710020 2.458076 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230990 8.829823 10.121387 7.384040 5.482514 42 H 11.088496 12.237656 13.923284 11.611195 9.522263 43 H 9.710563 11.139568 13.116398 11.558334 9.249064 44 H 6.064588 7.097568 9.047566 8.299460 6.114798 45 H 4.854281 5.511627 7.327038 6.669260 4.602870 46 H 5.806701 6.889496 8.470143 6.394099 4.056547 47 H 5.354187 6.961432 8.863247 7.540296 5.150451 48 H 6.693277 8.112034 9.929972 8.103315 5.716664 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461779 5.954641 4.498824 0.000000 45 H 4.572742 7.183109 6.061509 1.771511 0.000000 46 H 3.491731 6.394765 6.057132 4.763915 4.402879 47 H 4.895607 6.878809 5.992308 4.923309 4.823435 48 H 3.557415 5.140402 4.555962 4.423720 4.740254 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4986217020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000009 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2742 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2441 2174. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000086 -0.000000438 -0.000000440 2 9 0.000000016 0.000000090 -0.000000115 3 9 0.000000636 0.000000855 0.000000370 4 8 0.000000094 0.000000311 -0.000000002 5 7 -0.000000243 0.000000185 0.000000493 6 7 -0.000000481 0.000000056 0.000000649 7 7 -0.000000519 0.000000782 0.000001153 8 7 -0.000000043 -0.000000204 -0.000000397 9 7 -0.000000412 -0.000000409 -0.000000003 10 6 -0.000000334 0.000000044 0.000000196 11 6 -0.000000009 -0.000000005 0.000000463 12 6 -0.000000098 0.000000095 0.000000225 13 6 0.000000119 0.000000076 0.000000054 14 6 0.000000175 -0.000000066 -0.000000211 15 6 0.000000419 0.000000046 -0.000000372 16 6 0.000000075 -0.000000379 -0.000000259 17 6 -0.000000320 -0.000000559 -0.000000466 18 6 -0.000000163 -0.000000331 -0.000000432 19 6 -0.000000522 -0.000000199 -0.000000302 20 6 -0.000000209 -0.000000375 -0.000000221 21 6 -0.000000339 -0.000000628 -0.000000130 22 6 -0.000000280 -0.000000655 -0.000000325 23 6 -0.000000291 -0.000000422 -0.000000061 24 6 -0.000000123 -0.000000215 0.000000122 25 6 0.000000071 -0.000000244 -0.000000225 26 6 0.000000364 0.000000233 0.000000129 27 6 0.000000374 0.000000473 0.000000183 28 6 0.000000468 0.000000664 0.000000261 29 6 0.000000523 0.000000602 0.000000249 30 6 0.000000369 0.000000415 0.000000105 31 6 0.000000262 0.000000276 -0.000000015 32 1 -0.000000474 0.000000301 0.000000853 33 1 -0.000000210 0.000000313 0.000000537 34 1 0.000000041 0.000000040 -0.000000022 35 1 0.000000143 -0.000000153 -0.000000274 36 1 -0.000000304 -0.000000709 -0.000000561 37 1 -0.000000502 -0.000000731 -0.000000388 38 1 -0.000000587 -0.000000716 -0.000000331 39 1 -0.000000058 -0.000000015 -0.000000036 40 1 0.000000055 -0.000000030 -0.000000152 41 1 0.000000391 0.000000505 0.000000252 42 1 0.000000599 0.000000741 0.000000290 43 1 0.000000347 0.000000370 0.000000087 44 1 -0.000000172 -0.000000105 0.000000218 45 1 -0.000000234 -0.000000099 0.000000123 46 1 0.000000472 0.000000124 -0.000000328 47 1 0.000000473 -0.000000073 -0.000000579 48 1 0.000000525 0.000000161 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001153 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000079 Search for a local minimum. Step number 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= 4.00D-11 DEPred=-6.11D-12 R=-6.55D+00 Trust test=-6.55D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.17758686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 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0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D117 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.998621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928297 6.666321 2 9 0 -2.012109 10.806887 2.820644 3 9 0 2.347916 9.408330 -0.072983 4 8 0 1.087456 8.426204 4.446913 5 7 0 1.127622 11.186071 5.097240 6 7 0 2.117688 10.906734 5.974683 7 7 0 2.737425 12.579386 4.591054 8 7 0 -0.487020 7.382612 6.488848 9 7 0 3.761065 4.252791 12.000367 10 6 0 3.055645 11.765425 5.631034 11 6 0 1.519789 12.182377 4.282816 12 6 0 -0.105015 10.428585 5.106139 13 6 0 -0.056469 9.192647 4.168627 14 6 0 -1.346581 8.331816 4.367063 15 6 0 -1.353546 7.107232 3.441438 16 6 0 -1.470727 7.876733 5.798022 17 6 0 -2.190363 7.236020 8.031308 18 6 0 -0.870752 7.018997 7.765157 19 6 0 2.981800 4.724017 11.286742 20 6 0 0.123772 6.437849 8.684460 21 6 0 -0.112294 6.381056 10.061844 22 6 0 0.818460 5.818493 10.917105 23 6 0 2.013404 5.306775 10.403162 24 6 0 2.264257 5.366903 9.030230 25 6 0 1.324761 5.928644 8.182390 26 6 0 0.058020 9.654066 2.719151 27 6 0 1.168247 9.311358 1.951942 28 6 0 1.265854 9.754689 0.644583 29 6 0 0.293965 10.539147 0.050140 30 6 0 -0.818764 10.888950 0.804426 31 6 0 -0.913270 10.444072 2.109448 32 1 0 4.001446 11.812050 6.151960 33 1 0 0.892552 12.581596 3.498854 34 1 0 0.947409 8.008137 5.317025 35 1 0 -2.208152 8.960419 4.132015 36 1 0 -2.740287 7.011997 8.932409 37 1 0 -1.024582 6.795633 10.475512 38 1 0 0.629770 5.780289 11.983596 39 1 0 3.192111 4.971486 8.633578 40 1 0 1.514499 5.971030 7.117152 41 1 0 1.950681 8.702558 2.383670 42 1 0 0.410669 10.865270 -0.976096 43 1 0 -1.614015 11.500600 0.395493 44 1 0 -0.926974 11.085901 4.822189 45 1 0 -0.255324 10.104976 6.135551 46 1 0 -0.463358 6.500794 3.615257 47 1 0 -2.237234 6.493062 3.627222 48 1 0 -1.365161 7.414047 2.394261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898986 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654700 4.233168 4.794037 0.000000 5 N 5.467678 3.896740 5.601847 2.835738 0.000000 6 N 5.938950 5.197418 6.234780 3.090063 1.352097 7 N 7.652169 5.369747 5.653366 4.471252 2.188382 8 N 2.551974 5.244738 7.429537 2.781646 4.360040 9 N 9.344395 12.670953 13.203877 9.034392 10.132057 10 C 7.221337 5.873603 6.212292 4.052938 2.082753 11 C 6.630931 4.062539 5.230116 3.784531 1.345253 12 C 4.112743 3.000601 5.820747 2.422003 1.446809 13 C 4.043140 2.871821 4.880454 1.404792 2.497626 14 C 2.845479 2.993378 5.875560 2.437175 3.847286 15 C 3.701181 3.808745 5.598841 2.951128 5.053198 16 C 1.736481 4.212324 7.169136 2.944777 4.265469 17 C 1.719293 6.319326 9.539101 5.000852 5.934702 18 C 2.540949 6.332378 8.803702 4.101896 5.336271 19 C 8.190423 11.559207 12.303981 8.004873 9.138165 20 C 3.986014 7.618059 9.511224 4.779022 6.035021 21 C 4.702218 8.696680 10.859637 6.095037 7.019462 22 C 6.074578 9.922141 11.662255 6.981111 7.923213 23 C 6.760696 10.195615 11.255410 6.787129 7.968911 24 C 6.291615 9.297295 9.960352 5.634801 7.114989 25 C 4.977285 7.979992 9.016997 4.499768 6.098980 26 C 5.267772 2.371652 3.619395 2.356384 3.024301 27 C 6.426002 3.620209 2.345494 2.648567 3.661844 28 C 7.587515 4.072764 1.343772 4.031676 4.679115 29 C 7.827367 3.614603 2.347897 4.942243 5.156231 30 C 6.911642 2.344343 3.604156 4.792338 4.722811 31 C 5.598158 1.358265 4.058460 3.679462 3.693604 32 H 8.000000 6.947723 6.874732 4.781472 3.124603 33 H 6.828874 3.470824 4.994569 4.266625 2.134850 34 H 4.147486 4.777412 5.742312 0.975443 3.190619 35 H 2.841472 2.273229 6.216139 3.353443 4.124630 36 H 2.455446 7.230844 10.617406 6.063932 6.862371 37 H 4.426252 8.698412 11.378518 6.592683 7.268682 38 H 6.772883 10.779884 12.707313 8.000746 8.768822 39 H 7.115432 9.742998 9.808284 5.821753 7.442370 40 H 4.917070 7.367663 8.012968 3.652454 5.605923 41 H 6.571877 4.508087 2.586707 2.253553 3.769446 42 H 8.859229 4.504276 2.586739 5.984657 6.123916 43 H 7.343925 2.553639 4.504883 5.758807 5.451782 44 H 4.190484 2.293807 6.123876 3.357491 2.075343 45 H 3.522630 3.816750 6.768166 2.733649 2.039460 46 H 4.200988 4.644619 5.473586 2.608425 5.165202 47 H 3.440686 4.394353 6.573729 3.932238 5.958821 48 H 4.593710 3.480188 4.883789 3.354574 5.267659 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412291 6.403525 0.000000 9 N 9.126036 11.192763 7.630128 0.000000 10 C 1.317273 1.358438 5.700472 9.874498 0.000000 11 C 2.201627 1.317294 5.650806 11.289918 2.085759 12 C 2.433804 3.601489 3.366863 10.030822 3.471660 13 C 3.305585 4.410701 2.974059 10.015583 4.294540 14 C 4.606062 5.896705 2.478266 10.049569 5.724237 15 C 5.736115 6.928357 3.180158 10.371227 6.777467 16 C 4.699876 6.424971 1.299644 8.886714 5.969745 17 C 6.021889 8.041766 2.302618 7.750650 7.334673 18 C 5.220256 7.349272 1.381460 6.858764 6.519176 19 C 8.196991 10.324669 6.490041 1.156965 9.031829 20 C 5.593704 7.829791 2.467054 5.385130 6.804584 21 C 6.493032 8.744697 3.729589 4.826002 7.658939 22 C 7.211500 9.455740 4.874445 3.504825 8.265202 23 C 7.140157 9.337863 5.087541 2.591576 8.097755 24 C 6.328316 8.482339 4.253379 3.507620 7.288478 25 C 5.503098 7.689322 2.874832 4.829184 6.601015 26 C 4.050913 4.386426 4.434770 11.359018 4.682163 27 C 4.430475 4.484110 5.200335 11.544811 4.808371 28 C 5.519311 5.071397 6.546354 12.862768 5.666666 29 C 6.209774 5.545536 7.213225 13.940839 6.346417 30 C 5.945975 5.462838 6.687085 13.797193 6.251031 31 C 4.933641 4.903622 5.360352 12.570269 5.468074 32 H 2.097514 2.150111 6.315041 9.560547 1.080776 33 H 3.230457 2.143936 6.154082 12.242267 3.145043 34 H 3.194360 4.962611 1.955003 8.166171 4.319777 35 H 5.088856 6.145435 3.317594 10.940945 6.150014 36 H 6.893261 8.935799 3.344482 7.700206 8.190665 37 H 6.858023 9.068150 4.065342 5.629711 8.050842 38 H 8.037498 10.262534 5.831545 3.484041 9.058795 39 H 6.591758 8.627217 4.893813 3.489342 7.429099 40 H 5.101985 7.179631 2.528519 5.643155 6.177273 41 H 4.216830 4.530045 4.953496 10.749827 4.598638 42 H 7.157442 6.272571 8.286142 14.944519 7.173587 43 H 6.738371 6.140158 7.440223 14.700182 7.020452 44 H 3.260415 3.963803 4.084809 10.963364 4.120344 45 H 2.509956 4.179081 2.754954 9.207362 3.738201 46 H 5.625034 6.938766 3.005941 9.654498 6.645531 47 H 6.629964 7.919567 3.470367 10.540776 7.734833 48 H 6.094959 6.952542 4.187810 11.337946 6.996764 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801041 2.546401 1.563585 0.000000 15 C 5.892458 3.919368 2.561283 1.535069 0.000000 16 C 5.456886 2.975873 2.527189 1.506703 2.481804 17 C 7.230689 4.806013 4.827236 3.916558 4.667308 18 C 6.670973 4.391130 4.280519 3.673819 4.351485 19 C 10.335356 8.959374 8.936851 8.923736 9.274899 20 C 7.370409 5.364951 5.292839 4.938519 5.488153 21 C 8.349621 6.398559 6.529791 6.144872 6.774792 22 C 9.219798 7.474830 7.595550 7.342156 7.890758 23 C 9.218253 7.666752 7.632418 7.541543 7.940000 24 C 8.339236 6.828804 6.607365 6.601060 6.881268 25 C 7.372509 5.635339 5.354606 5.240995 5.571268 26 C 3.312729 2.514790 1.525449 2.537097 3.000097 27 C 3.714742 3.580272 2.535293 3.621695 3.665543 28 C 4.381197 4.715813 3.805694 4.765107 4.657540 29 C 4.703020 5.072922 4.347160 5.118548 5.098356 30 C 4.386454 4.384758 3.844006 4.417002 4.641251 31 C 3.696622 3.103816 2.557419 3.121892 3.619743 32 H 3.128811 4.457660 5.221259 6.625653 7.626151 33 H 1.080463 2.866001 3.582487 4.881407 5.917509 34 H 4.338374 2.647761 1.931231 2.503914 3.102233 35 H 4.929635 2.743650 2.164489 1.092105 2.154426 36 H 8.154740 5.766982 5.886573 4.952446 5.664176 37 H 8.593039 6.547833 6.816137 6.306876 7.048653 38 H 10.053898 8.333426 8.555049 8.272111 8.869205 39 H 8.586194 7.286549 6.950342 7.077761 7.223761 40 H 6.827468 5.151388 4.641181 4.617584 4.798699 41 H 3.987676 3.823204 2.730367 3.865648 3.818619 42 H 5.533632 6.119658 5.429923 6.168928 6.062170 43 H 5.039527 5.061273 4.689257 5.087837 5.352318 44 H 2.734928 1.090096 2.183880 2.822799 4.232995 45 H 3.301401 1.089498 2.177310 2.731756 4.177417 46 H 6.054659 4.216478 2.778102 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246138 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607517 5.701812 0.000000 20 C 3.597824 2.533556 1.473747 4.228170 0.000000 21 C 4.718322 3.028598 2.501399 3.717469 1.398620 22 C 5.973420 4.403433 3.772192 2.452458 2.418863 23 C 6.320694 5.198012 4.267216 1.434612 2.793559 24 C 5.540444 4.933060 3.762726 2.453572 2.418297 25 C 4.158727 3.753419 2.486610 3.719396 1.397762 26 C 3.869809 6.254693 5.767875 10.308127 6.777410 27 C 4.880026 7.248861 6.573120 10.557991 7.394240 28 C 6.129724 8.535387 7.921595 11.895700 8.771853 29 C 6.575769 8.987858 8.559761 12.934505 9.560392 30 C 5.868092 8.212978 7.964359 12.740865 9.099209 31 C 4.528528 6.854998 6.612110 11.494057 7.768917 32 H 6.749568 7.925307 7.022398 8.811690 7.094501 33 H 5.745171 7.656546 7.228630 11.258673 8.076333 34 H 2.469008 4.220084 3.205847 7.110676 3.805759 35 H 2.119846 4.263608 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204016 6.596971 2.931545 37 H 4.821487 2.743559 2.723890 4.582661 2.157450 38 H 6.860648 5.068815 4.645556 2.670835 3.401870 39 H 6.182467 5.870423 4.631772 2.672967 3.401105 40 H 3.779336 4.020184 2.684691 4.592766 2.146741 41 H 4.903653 7.155054 6.305177 9.805952 6.940206 42 H 7.639351 10.053366 9.635630 13.953599 10.630650 43 H 6.506939 8.764958 8.657318 13.625818 9.867032 44 H 3.398040 5.168770 5.020352 9.876363 6.133970 45 H 2.560507 3.945780 3.543675 8.122097 4.482016 46 H 2.769921 4.798397 4.201924 8.595216 5.103479 47 H 2.685973 4.466560 4.389349 9.435894 5.581492 48 H 3.436685 5.699908 5.408052 10.257122 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040941 9.082750 9.042482 7.942101 6.732784 27 C 8.717623 9.627908 9.390106 8.176926 7.091243 28 C 10.097796 11.009928 10.750471 9.516751 8.453439 29 C 10.848455 11.859621 11.726860 10.548753 9.404933 30 C 10.320852 11.430499 11.459388 10.376024 9.145145 31 C 8.966062 10.098005 10.185428 9.152680 7.891673 32 H 7.855300 8.292210 8.021449 7.269263 6.775083 33 H 9.084561 10.038701 10.092017 9.193992 8.147643 34 H 5.126760 6.014322 5.856833 4.743216 3.560478 35 H 6.797690 8.066569 8.396304 7.543760 6.170791 36 H 2.929173 4.245958 5.260083 5.268906 4.273265 37 H 1.084096 2.132278 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282487 9.078506 8.709048 7.443231 6.458446 42 H 11.925510 12.926117 12.765310 11.566953 10.444315 43 H 11.040980 12.202770 12.315644 11.279270 10.015930 44 H 7.088953 8.242581 8.555196 7.784504 6.554278 45 H 5.413299 6.510776 6.810460 6.097277 4.912022 46 H 6.457248 7.444836 7.323638 6.168268 4.937958 47 H 6.777335 7.933140 8.086319 7.122089 5.809985 48 H 7.837638 8.941637 8.944148 7.835787 6.553208 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382002 32 H 5.656118 5.649834 6.484396 7.252441 7.258281 33 H 3.142422 3.628141 4.034553 4.052596 3.612976 34 H 3.201413 3.615375 4.998356 5.879888 5.637552 35 H 2.759142 4.034346 4.986157 5.041297 4.089313 36 H 7.308599 8.324099 9.605185 10.027072 9.207992 37 H 8.336894 9.153612 10.518995 11.155306 10.503690 38 H 10.057981 10.648591 12.032193 12.851726 12.376207 39 H 8.168814 8.220388 9.508603 10.633603 10.601844 40 H 5.918488 6.160932 7.501470 8.502944 8.335500 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728210 3.972061 4.902347 4.956015 4.024042 45 H 3.460245 4.489874 5.708539 6.125558 5.417838 46 H 3.319332 3.650757 4.733172 5.439844 5.223313 47 H 4.010577 4.727225 5.639678 5.964335 5.413323 48 H 2.673702 3.195871 3.932203 4.244273 3.860191 31 32 33 34 35 31 C 0.000000 32 H 6.509047 0.000000 33 H 3.124172 4.158893 0.000000 34 H 4.436717 4.949143 4.921919 0.000000 35 H 2.822893 7.125383 4.809177 3.502663 0.000000 36 H 7.853021 8.730542 8.587286 5.259505 5.208003 37 H 9.127679 8.313754 9.264261 5.654104 6.806400 38 H 11.028629 9.042031 10.877393 7.036147 8.933888 39 H 9.453445 7.321664 9.463992 5.025879 8.083223 40 H 7.139977 6.421372 7.561646 2.777023 5.630774 41 H 3.363077 5.298545 4.172554 3.177003 4.518749 42 H 3.383904 8.037366 4.816967 6.932148 6.048098 43 H 2.131885 8.047814 4.133072 6.555888 4.557095 44 H 2.787669 5.156055 2.701665 3.637417 2.575933 45 H 4.093579 4.586334 3.795186 2.552114 3.022864 46 H 4.244918 7.387745 6.231228 2.675511 3.059592 47 H 4.434749 8.578290 6.847064 3.910606 2.518633 48 H 3.076747 7.890703 5.746386 3.774052 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317676 0.000000 38 H 4.710003 2.458073 0.000000 39 H 6.280632 4.949821 4.294459 0.000000 40 H 4.741516 4.290161 4.949889 2.472452 0.000000 41 H 8.230988 8.829861 10.121415 7.383996 5.482459 42 H 11.088495 12.237697 13.923314 11.611156 9.522221 43 H 9.710560 11.139611 13.116427 11.558297 9.249024 44 H 6.064545 7.097605 9.047581 8.299375 6.114700 45 H 4.854274 5.511694 7.327069 6.669158 4.602752 46 H 5.806706 6.889484 8.470133 6.394120 4.056579 47 H 5.354191 6.961404 8.863224 7.540330 5.150498 48 H 6.693280 8.112031 9.929968 8.103327 5.716681 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461793 5.954669 4.498848 0.000000 45 H 4.572728 7.183114 6.061524 1.771510 0.000000 46 H 3.491727 6.394772 6.057141 4.763909 4.402873 47 H 4.895603 6.878818 5.992321 4.923301 4.823443 48 H 3.557412 5.140411 4.555976 4.423726 4.740262 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307478 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4990426370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000044 -0.000010 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 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2435 619. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000055 -0.000000564 -0.000000589 2 9 0.000000232 -0.000000033 0.000000171 3 9 0.000000561 0.000000879 0.000000439 4 8 0.000000049 0.000000003 0.000000253 5 7 -0.000000092 -0.000000218 0.000000271 6 7 -0.000000310 0.000000170 0.000000203 7 7 -0.000000074 -0.000000289 0.000000343 8 7 0.000000179 -0.000000208 0.000000046 9 7 -0.000000333 -0.000000360 -0.000000004 10 6 -0.000000435 0.000000745 0.000001336 11 6 -0.000000365 0.000000976 0.000000857 12 6 -0.000000349 -0.000000128 0.000000202 13 6 0.000000331 0.000000123 -0.000000163 14 6 0.000000005 -0.000000190 -0.000000328 15 6 0.000000632 0.000000071 -0.000000429 16 6 -0.000000037 0.000000004 -0.000000412 17 6 -0.000000168 -0.000000681 -0.000000384 18 6 -0.000000196 -0.000000348 -0.000000397 19 6 -0.000000309 -0.000000499 0.000000016 20 6 -0.000000159 -0.000000477 -0.000000199 21 6 -0.000000424 -0.000000444 -0.000000433 22 6 -0.000000396 -0.000000576 -0.000000158 23 6 -0.000000385 -0.000000299 -0.000000245 24 6 -0.000000020 -0.000000239 -0.000000163 25 6 -0.000000353 -0.000000184 -0.000000115 26 6 -0.000000042 0.000000400 0.000000099 27 6 0.000000329 0.000000590 0.000000184 28 6 0.000000654 0.000000596 0.000000120 29 6 0.000000452 0.000000637 0.000000322 30 6 0.000000347 0.000000401 0.000000045 31 6 0.000000257 0.000000100 0.000000184 32 1 -0.000000462 0.000000319 0.000000867 33 1 -0.000000237 0.000000193 0.000000496 34 1 0.000000091 0.000000153 0.000000152 35 1 0.000000140 -0.000000090 -0.000000361 36 1 -0.000000258 -0.000000809 -0.000000576 37 1 -0.000000485 -0.000000670 -0.000000441 38 1 -0.000000535 -0.000000708 -0.000000273 39 1 -0.000000071 -0.000000072 -0.000000010 40 1 0.000000018 -0.000000066 -0.000000189 41 1 0.000000384 0.000000540 0.000000177 42 1 0.000000595 0.000000748 0.000000242 43 1 0.000000375 0.000000354 0.000000051 44 1 -0.000000219 0.000000044 -0.000000070 45 1 -0.000000269 -0.000000201 0.000000075 46 1 0.000000384 0.000000132 -0.000000360 47 1 0.000000391 -0.000000064 -0.000000547 48 1 0.000000522 0.000000240 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000123 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= 3.05D-11 DEPred=-4.00D-11 R=-7.62D-01 Trust test=-7.62D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.33753536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36294 0.63706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 -0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 -0.00000 0.00000 2.71102 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 -0.00000 0.00000 2.63986 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 -0.00000 0.00000 2.61524 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 -0.00000 0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A5 2.26508 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 -0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A17 1.85340 -0.00000 -0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 -0.00000 0.00000 -0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 -0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 -0.00000 -0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 0.00000 -0.00000 -0.00000 -0.00000 1.93350 A29 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A34 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 -0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 -0.00000 0.00000 -0.00000 1.98296 A40 2.13796 0.00000 -0.00000 0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 -0.00000 0.00000 2.16192 A42 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A44 2.24350 -0.00000 -0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 -0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 -0.00000 -0.00000 -0.00000 2.20692 A48 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 -0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 0.00000 2.10079 A56 2.09182 -0.00000 -0.00000 0.00000 -0.00000 2.09182 A57 2.09360 0.00000 -0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A59 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A60 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A61 2.09177 0.00000 -0.00000 0.00000 0.00000 2.09177 A62 2.09998 0.00000 0.00000 -0.00000 0.00000 2.09998 A63 2.10700 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08249 -0.00000 -0.00000 -0.00000 -0.00000 2.08249 A65 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A66 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A67 2.13562 -0.00000 -0.00000 0.00000 -0.00000 2.13562 A68 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 A69 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A70 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A71 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A72 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A73 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0.00000 -0.00000 -0.88294 D7 -2.97945 -0.00000 -0.00000 0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D10 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00335 D11 -3.13791 -0.00000 -0.00000 0.00000 -0.00000 -3.13791 D12 -3.11111 0.00000 -0.00000 -0.00000 -0.00000 -3.11111 D13 0.03752 -0.00000 -0.00001 -0.00000 -0.00001 0.03752 D14 -1.57935 -0.00000 -0.00001 0.00000 -0.00001 -1.57936 D15 2.56107 -0.00000 -0.00001 0.00000 -0.00001 2.56106 D16 0.51959 -0.00000 -0.00001 0.00000 -0.00001 0.51958 D17 1.52509 -0.00000 -0.00001 0.00001 -0.00000 1.52509 D18 -0.61767 0.00000 -0.00001 0.00001 -0.00000 -0.61767 D19 -2.65916 -0.00000 -0.00001 0.00001 -0.00000 -2.65916 D20 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D21 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D22 -0.00166 0.00000 0.00001 -0.00000 0.00000 -0.00165 D23 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D24 0.00294 -0.00000 -0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.962701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973643 7.928284 6.666314 2 9 0 -2.012115 10.806878 2.820643 3 9 0 2.347918 9.408345 -0.072985 4 8 0 1.087459 8.426210 4.446914 5 7 0 1.127616 11.186072 5.097247 6 7 0 2.117668 10.906741 5.974707 7 7 0 2.737426 12.579385 4.591078 8 7 0 -0.487015 7.382611 6.488844 9 7 0 3.761064 4.252789 12.000367 10 6 0 3.055629 11.765432 5.631069 11 6 0 1.519795 12.182375 4.282824 12 6 0 -0.105022 10.428588 5.106134 13 6 0 -0.056468 9.192648 4.168624 14 6 0 -1.346578 8.331812 4.367059 15 6 0 -1.353536 7.107229 3.441432 16 6 0 -1.470723 7.876729 5.798017 17 6 0 -2.190360 7.236010 8.031302 18 6 0 -0.870748 7.018994 7.765152 19 6 0 2.981800 4.724015 11.286741 20 6 0 0.123776 6.437849 8.684457 21 6 0 -0.112268 6.381107 10.061846 22 6 0 0.818485 5.818543 10.917109 23 6 0 2.013404 5.306774 10.403160 24 6 0 2.264236 5.366851 9.030222 25 6 0 1.324741 5.928593 8.182381 26 6 0 0.058020 9.654067 2.719149 27 6 0 1.168248 9.311366 1.951940 28 6 0 1.265853 9.754698 0.644581 29 6 0 0.293961 10.539151 0.050138 30 6 0 -0.818770 10.888948 0.804424 31 6 0 -0.913274 10.444069 2.109446 32 1 0 4.001422 11.812060 6.152009 33 1 0 0.892569 12.581588 3.498850 34 1 0 0.947413 8.008146 5.317027 35 1 0 -2.208150 8.960412 4.132010 36 1 0 -2.740284 7.011980 8.932402 37 1 0 -1.024536 6.795726 10.475516 38 1 0 0.629814 5.780380 11.983604 39 1 0 3.192071 4.971394 8.633566 40 1 0 1.514460 5.970941 7.117138 41 1 0 1.950686 8.702569 2.383667 42 1 0 0.410662 10.865275 -0.976098 43 1 0 -1.614025 11.500594 0.395491 44 1 0 -0.926978 11.085904 4.822175 45 1 0 -0.255341 10.104980 6.135546 46 1 0 -0.463348 6.500792 3.615253 47 1 0 -2.237224 6.493057 3.627213 48 1 0 -1.365149 7.414046 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898982 0.000000 3 F 8.713652 5.416536 0.000000 4 O 4.654698 4.233166 4.794041 0.000000 5 N 5.467676 3.896745 5.601852 2.835733 0.000000 6 N 5.938937 5.197422 6.234804 3.090067 1.352097 7 N 7.652167 5.369763 5.653378 4.471245 2.188382 8 N 2.551974 5.244734 7.429538 2.781645 4.360033 9 N 9.344392 12.670951 13.203885 9.034394 10.132055 10 C 7.221327 5.873615 6.212321 4.052939 2.082753 11 C 6.630934 4.062554 5.230115 3.784522 1.345253 12 C 4.112744 3.000596 5.820746 2.422003 1.446810 13 C 4.043140 2.871819 4.880455 1.404792 2.497626 14 C 2.845479 2.993375 5.875560 2.437175 3.847286 15 C 3.701181 3.808741 5.598841 2.951129 5.053197 16 C 1.736481 4.212320 7.169137 2.944776 4.265466 17 C 1.719293 6.319323 9.539102 5.000852 5.934698 18 C 2.540949 6.332373 8.803704 4.101895 5.336265 19 C 8.190420 11.559205 12.303988 8.004875 9.138163 20 C 3.986013 7.618055 9.511227 4.779021 6.035014 21 C 4.702219 8.696660 10.859626 6.095019 7.019420 22 C 6.074578 9.922124 11.662247 6.981096 7.923177 23 C 6.760693 10.195613 11.255416 6.787130 7.968908 24 C 6.291611 9.297308 9.960374 5.634820 7.115022 25 C 4.977281 7.980006 9.017019 4.499790 6.099016 26 C 5.267772 2.371651 3.619395 2.356385 3.024306 27 C 6.426002 3.620209 2.345494 2.648570 3.661849 28 C 7.587515 4.072764 1.343772 4.031679 4.679121 29 C 7.827365 3.614604 2.347897 4.942246 5.156238 30 C 6.911639 2.344343 3.604156 4.792339 4.722820 31 C 5.598155 1.358265 4.058460 3.679462 3.693611 32 H 7.999985 6.947735 6.874771 4.781475 3.124603 33 H 6.828885 3.470843 4.994548 4.266611 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190611 35 H 2.841473 2.273225 6.216138 3.353442 4.124631 36 H 2.455448 7.230842 10.617407 6.063932 6.862369 37 H 4.426254 8.698375 11.378492 6.592651 7.268609 38 H 6.772885 10.779858 12.707295 8.000723 8.768765 39 H 7.115427 9.743023 9.808320 5.821787 7.442429 40 H 4.917062 7.367692 8.013006 3.652503 5.605998 41 H 6.571879 4.508087 2.586707 2.253557 3.769449 42 H 8.859227 4.504276 2.586739 5.984659 6.123925 43 H 7.343921 2.553640 4.504882 5.758809 5.451791 44 H 4.190495 2.293798 6.123866 3.357491 2.075344 45 H 3.522625 3.816739 6.768169 2.733653 2.039459 46 H 4.200986 4.644616 5.473589 2.608428 5.165203 47 H 3.440686 4.394346 6.573727 3.932239 5.958820 48 H 4.593710 3.480184 4.883787 3.354574 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412279 6.403514 0.000000 9 N 9.126029 11.192747 7.630128 0.000000 10 C 1.317273 1.358438 5.700458 9.874482 0.000000 11 C 2.201627 1.317294 5.650800 11.289911 2.085760 12 C 2.433804 3.601489 3.366865 10.030831 3.471661 13 C 3.305589 4.410702 2.974059 10.015586 4.294544 14 C 4.606060 5.896706 2.478267 10.049569 5.724237 15 C 5.736117 6.928358 3.180160 10.371226 6.777470 16 C 4.699867 6.424967 1.299644 8.886714 5.969736 17 C 6.021873 8.041758 2.302619 7.750647 7.334657 18 C 5.220240 7.349259 1.381460 6.858762 6.519158 19 C 8.196983 10.324653 6.490041 1.156965 9.031812 20 C 5.593689 7.829776 2.467054 5.385129 6.804564 21 C 6.492972 8.744639 3.729583 4.826003 7.658872 22 C 7.211448 9.455685 4.874441 3.504825 8.265139 23 C 7.140148 9.337847 5.087540 2.591576 8.097738 24 C 6.328352 8.482367 4.253383 3.507619 7.288510 25 C 5.503137 7.689354 2.874838 4.829183 6.601050 26 C 4.050926 4.386436 4.434769 11.359021 4.682179 27 C 4.430494 4.484118 5.200336 11.544817 4.808393 28 C 5.519333 5.071412 6.546354 12.862774 5.666693 29 C 6.209794 5.545558 7.213224 13.940844 6.346445 30 C 5.945991 5.462861 6.687083 13.797196 6.251055 31 C 4.933652 4.903640 5.360350 12.570271 5.468092 32 H 2.097514 2.150111 6.315025 9.560525 1.080776 33 H 3.230456 2.143937 6.154079 12.242261 3.145044 34 H 3.194354 4.962598 1.955002 8.166172 4.319769 35 H 5.088854 6.145440 3.317594 10.940945 6.150016 36 H 6.893244 8.935793 3.344482 7.700199 8.190648 37 H 6.857927 9.068058 4.065330 5.629713 8.050739 38 H 8.037421 10.262453 5.831539 3.484041 9.058705 39 H 6.591830 8.627278 4.893820 3.489341 7.429169 40 H 5.102072 7.179705 2.528531 5.643155 6.177357 41 H 4.216850 4.530046 4.953499 10.749834 4.598656 42 H 7.157463 6.272595 8.286141 14.944525 7.173617 43 H 6.738386 6.140184 7.440221 14.700184 7.020476 44 H 3.260414 3.963804 4.084817 10.963377 4.120343 45 H 2.509953 4.179081 2.754956 9.207376 3.738198 46 H 5.625038 6.938766 3.005942 9.654497 6.645535 47 H 6.629964 7.919568 3.470370 10.540777 7.734835 48 H 6.094962 6.952544 4.187811 11.337944 6.996770 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381732 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892459 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975874 2.527189 1.506703 2.481805 17 C 7.230689 4.806016 4.827237 3.916559 4.667308 18 C 6.670967 4.391132 4.280519 3.673819 4.351485 19 C 10.335349 8.959382 8.936854 8.923736 9.274898 20 C 7.370402 5.364955 5.292840 4.938519 5.488154 21 C 8.349577 6.398534 6.529774 6.144866 6.774797 22 C 9.219757 7.474812 7.595537 7.342151 7.890763 23 C 9.218246 7.666759 7.632420 7.541542 7.939999 24 C 8.339265 6.828838 6.607384 6.601065 6.881262 25 C 7.372542 5.635376 5.354628 5.241001 5.571261 26 C 3.312734 2.514789 1.525449 2.537097 3.000095 27 C 3.714741 3.580272 2.535294 3.621695 3.665543 28 C 4.381200 4.715812 3.805695 4.765106 4.657539 29 C 4.703029 5.072919 4.347159 5.118546 5.098354 30 C 4.386468 4.384755 3.844005 4.416999 4.641247 31 C 3.696635 3.103813 2.557418 3.121890 3.619740 32 H 3.128811 4.457660 5.221265 6.625653 7.626155 33 H 1.080463 2.866001 3.582483 4.881410 5.917508 34 H 4.338362 2.647761 1.931231 2.503916 3.102237 35 H 4.929641 2.743648 2.164489 1.092105 2.154425 36 H 8.154742 5.766987 5.886575 4.952447 5.664176 37 H 8.592964 6.547782 6.816104 6.306863 7.048660 38 H 10.053836 8.333392 8.555027 8.272104 8.869212 39 H 8.586251 7.286602 6.950374 7.077770 7.223752 40 H 6.827538 5.151454 4.641223 4.617596 4.798684 41 H 3.987670 3.823205 2.730369 3.865650 3.818620 42 H 5.533642 6.119655 5.429922 6.168926 6.062168 43 H 5.039545 5.061269 4.689257 5.087834 5.352314 44 H 2.734930 1.090096 2.183880 2.822803 4.232996 45 H 3.301402 1.089498 2.177311 2.731752 4.177415 46 H 6.054658 4.216480 2.778104 2.167473 1.091062 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884433 4.246135 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718318 3.028603 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198009 4.267215 1.434613 2.793558 24 C 5.540447 4.933054 3.762725 2.453572 2.418297 25 C 4.158730 3.753411 2.486609 3.719396 1.397762 26 C 3.869808 6.254693 5.767874 10.308130 6.777410 27 C 4.880027 7.248862 6.573121 10.557996 7.394242 28 C 6.129724 8.535388 7.921596 11.895706 8.771855 29 C 6.575767 8.987857 8.559760 12.934510 9.560393 30 C 5.868089 8.212976 7.964356 12.740867 9.099208 31 C 4.528525 6.854996 6.612107 11.494058 7.768915 32 H 6.749557 7.925285 7.022375 8.811668 7.094475 33 H 5.745174 7.656552 7.228629 11.258668 8.076330 34 H 2.469008 4.220083 3.205845 7.110677 3.805758 35 H 2.119846 4.263609 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596964 2.931542 37 H 4.821477 2.743570 2.723888 4.582663 2.157449 38 H 6.860643 5.068820 4.645556 2.670835 3.401869 39 H 6.182471 5.870415 4.631772 2.672967 3.401105 40 H 3.779342 4.020173 2.684689 4.592766 2.146740 41 H 4.903655 7.155057 6.305180 9.805958 6.940209 42 H 7.639349 10.053365 9.635629 13.953604 10.630651 43 H 6.506936 8.764956 8.657315 13.625820 9.867031 44 H 3.398049 5.168783 5.020362 9.876376 6.133981 45 H 2.560505 3.945780 3.543678 8.122111 4.482023 46 H 2.769921 4.798396 4.201924 8.595214 5.103479 47 H 2.685974 4.466562 4.389351 9.435894 5.581495 48 H 3.436685 5.699908 5.408052 10.257121 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040925 9.082737 9.042484 7.942119 6.732804 27 C 8.717610 9.627897 9.390111 8.176947 7.091265 28 C 10.097783 11.009918 10.750476 9.516772 8.453459 29 C 10.848440 11.859609 11.726863 10.548771 9.404952 30 C 10.320835 11.430486 11.459389 10.376041 9.145162 31 C 8.966044 10.097991 10.185428 9.152697 7.891690 32 H 7.855223 8.292135 8.021424 7.269294 6.775117 33 H 9.084525 10.038667 10.092012 9.194019 8.147673 34 H 5.126742 6.014308 5.856833 4.743234 3.560501 35 H 6.797683 8.066563 8.396304 7.543766 6.170798 36 H 2.929183 4.245962 5.260077 5.268893 4.273252 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078497 8.709054 7.443253 6.458470 42 H 11.925495 12.926105 12.765314 11.566972 10.444334 43 H 11.040962 12.202756 12.315644 11.279286 10.015947 44 H 7.088937 8.242570 8.555209 7.784540 6.554317 45 H 5.413274 6.510760 6.810472 6.097318 4.912067 46 H 6.457255 7.444841 7.323637 6.168259 4.937948 47 H 6.777350 7.933153 8.086320 7.122077 5.809971 48 H 7.837640 8.941639 8.944147 7.835782 6.553203 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656137 5.649861 6.484431 7.252475 7.258309 33 H 3.142417 3.628124 4.034539 4.052591 3.612983 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759141 4.034345 4.986156 5.041295 4.089309 36 H 7.308600 8.324100 9.605187 10.027072 9.207991 37 H 8.336862 9.153584 10.518967 11.155275 10.503657 38 H 10.057959 10.648571 12.032174 12.851705 12.376184 39 H 8.168845 8.220422 9.508638 10.633635 10.601874 40 H 5.918526 6.160972 7.501508 8.502979 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728204 3.972054 4.902337 4.956003 4.024030 45 H 3.460244 4.489877 5.708540 6.125555 5.417833 46 H 3.319333 3.650759 4.733174 5.439844 5.223312 47 H 4.010575 4.727224 5.639676 5.964330 5.413317 48 H 2.673698 3.195867 3.932199 4.244269 3.860186 31 32 33 34 35 31 C 0.000000 32 H 6.509068 0.000000 33 H 3.124181 4.158894 0.000000 34 H 4.436717 4.949135 4.921906 0.000000 35 H 2.822890 7.125383 4.809186 3.502664 0.000000 36 H 7.853020 8.730518 8.587296 5.259504 5.208005 37 H 9.127645 8.313637 9.264198 5.654073 6.806385 38 H 11.028605 9.041925 10.877341 7.036125 8.933879 39 H 9.453474 7.321741 9.464041 5.025911 8.083233 40 H 7.140011 6.421458 7.561708 2.777075 5.630786 41 H 3.363077 5.298571 4.172533 3.177008 4.518750 42 H 3.383904 8.037404 4.816962 6.932151 6.048095 43 H 2.131886 8.047842 4.133086 6.555889 4.557091 44 H 2.787659 5.156053 2.701668 3.637419 2.575937 45 H 4.093573 4.586330 3.795188 2.552118 3.022856 46 H 4.244917 7.387751 6.231223 2.675517 3.059591 47 H 4.434744 8.578292 6.847065 3.910611 2.518631 48 H 3.076742 7.890711 5.746382 3.774055 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317705 0.000000 38 H 4.710015 2.458075 0.000000 39 H 6.280615 4.949822 4.294459 0.000000 40 H 4.741496 4.290160 4.949890 2.472453 0.000000 41 H 8.230991 8.829836 10.121397 7.384033 5.482502 42 H 11.088495 12.237666 13.923293 11.611189 9.522256 43 H 9.710559 11.139577 13.116403 11.558325 9.249055 44 H 6.064561 7.097563 9.047556 8.299428 6.114763 45 H 4.854276 5.511639 7.327036 6.669218 4.602826 46 H 5.806704 6.889493 8.470141 6.394107 4.056558 47 H 5.354192 6.961427 8.863244 7.540310 5.150467 48 H 6.693280 8.112034 9.929972 8.103320 5.716670 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461788 5.954656 4.498837 0.000000 45 H 4.572735 7.183111 6.061517 1.771511 0.000000 46 H 3.491731 6.394772 6.057140 4.763913 4.402875 47 H 4.895604 6.878813 5.992314 4.923304 4.823441 48 H 3.557410 5.140406 4.555971 4.423723 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307477 0.0724186 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987789841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000032 0.000007 -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 3.11D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3115 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3098 757. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000134 -0.000000536 -0.000000508 2 9 0.000000049 0.000000060 0.000000008 3 9 0.000000624 0.000000853 0.000000380 4 8 0.000000114 0.000000129 0.000000145 5 7 -0.000000111 0.000000223 0.000000297 6 7 -0.000000291 0.000000146 0.000000507 7 7 -0.000000457 0.000000311 0.000000565 8 7 -0.000000057 -0.000000142 -0.000000313 9 7 -0.000000392 -0.000000361 -0.000000045 10 6 -0.000000379 0.000000200 0.000000978 11 6 -0.000000327 0.000000343 0.000000585 12 6 -0.000000186 -0.000000056 0.000000188 13 6 0.000000072 0.000000080 0.000000036 14 6 0.000000157 -0.000000020 -0.000000248 15 6 0.000000441 0.000000056 -0.000000377 16 6 0.000000192 -0.000000252 -0.000000265 17 6 -0.000000297 -0.000000541 -0.000000418 18 6 -0.000000095 -0.000000404 -0.000000422 19 6 -0.000000407 -0.000000378 -0.000000102 20 6 -0.000000182 -0.000000427 -0.000000180 21 6 -0.000000416 -0.000000557 -0.000000302 22 6 -0.000000468 -0.000000561 -0.000000267 23 6 -0.000000213 -0.000000423 -0.000000079 24 6 -0.000000090 -0.000000198 -0.000000074 25 6 -0.000000134 -0.000000162 -0.000000238 26 6 0.000000179 0.000000307 0.000000139 27 6 0.000000379 0.000000499 0.000000205 28 6 0.000000504 0.000000670 0.000000213 29 6 0.000000480 0.000000608 0.000000250 30 6 0.000000355 0.000000395 0.000000130 31 6 0.000000355 0.000000212 -0.000000041 32 1 -0.000000404 0.000000332 0.000000883 33 1 -0.000000131 0.000000247 0.000000581 34 1 0.000000100 0.000000132 -0.000000001 35 1 0.000000125 -0.000000128 -0.000000290 36 1 -0.000000282 -0.000000743 -0.000000589 37 1 -0.000000464 -0.000000759 -0.000000401 38 1 -0.000000580 -0.000000744 -0.000000265 39 1 -0.000000006 -0.000000029 -0.000000036 40 1 0.000000067 -0.000000034 -0.000000127 41 1 0.000000394 0.000000528 0.000000237 42 1 0.000000596 0.000000738 0.000000287 43 1 0.000000355 0.000000359 0.000000084 44 1 -0.000000182 -0.000000043 0.000000075 45 1 -0.000000287 -0.000000141 0.000000081 46 1 0.000000456 0.000000125 -0.000000343 47 1 0.000000451 -0.000000079 -0.000000572 48 1 0.000000527 0.000000165 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000046 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.86D-11 DEPred=-5.96D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.31913513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68921 0.31079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 -0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.458851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973648 7.928276 6.666313 2 9 0 -2.012116 10.806881 2.820640 3 9 0 2.347913 9.408333 -0.072987 4 8 0 1.087455 8.426213 4.446915 5 7 0 1.127621 11.186070 5.097250 6 7 0 2.117663 10.906737 5.974722 7 7 0 2.737450 12.579361 4.591083 8 7 0 -0.487016 7.382621 6.488847 9 7 0 3.761075 4.252802 12.000363 10 6 0 3.055635 11.765416 5.631086 11 6 0 1.519817 12.182362 4.282823 12 6 0 -0.105023 10.428595 5.106130 13 6 0 -0.056471 9.192652 4.168624 14 6 0 -1.346582 8.331820 4.367062 15 6 0 -1.353548 7.107237 3.441435 16 6 0 -1.470725 7.876734 5.798020 17 6 0 -2.190364 7.236002 8.031301 18 6 0 -0.870750 7.018995 7.765153 19 6 0 2.981808 4.724025 11.286738 20 6 0 0.123776 6.437851 8.684456 21 6 0 -0.112279 6.381082 10.061843 22 6 0 0.818477 5.818521 10.917105 23 6 0 2.013410 5.306781 10.403158 24 6 0 2.264252 5.366885 9.030223 25 6 0 1.324754 5.928625 8.182383 26 6 0 0.058017 9.654067 2.719147 27 6 0 1.168244 9.311362 1.951938 28 6 0 1.265849 9.754690 0.644578 29 6 0 0.293957 10.539143 0.050134 30 6 0 -0.818773 10.888943 0.804420 31 6 0 -0.913277 10.444068 2.109442 32 1 0 4.001423 11.812040 6.152035 33 1 0 0.892603 12.581575 3.498839 34 1 0 0.947410 8.008154 5.317032 35 1 0 -2.208154 8.960422 4.132016 36 1 0 -2.740288 7.011966 8.932398 37 1 0 -1.024557 6.795678 10.475512 38 1 0 0.629797 5.780336 11.983598 39 1 0 3.192097 4.971451 8.633568 40 1 0 1.514483 5.970993 7.117142 41 1 0 1.950682 8.702566 2.383668 42 1 0 0.410658 10.865263 -0.976104 43 1 0 -1.614027 11.500589 0.395486 44 1 0 -0.926971 11.085916 4.822161 45 1 0 -0.255354 10.104992 6.135541 46 1 0 -0.463359 6.500799 3.615251 47 1 0 -2.237235 6.493066 3.627220 48 1 0 -1.365166 7.414054 2.394259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898991 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794041 0.000000 5 N 5.467686 3.896753 5.601858 2.835729 0.000000 6 N 5.938937 5.197430 6.234822 3.090068 1.352097 7 N 7.652177 5.369780 5.653380 4.471231 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360025 9 N 9.344393 12.670951 13.203875 9.034389 10.132041 10 C 7.221329 5.873628 6.212339 4.052934 2.082754 11 C 6.630950 4.062570 5.230110 3.784510 1.345253 12 C 4.112757 3.000595 5.820745 2.422004 1.446810 13 C 4.043145 2.871819 4.880455 1.404793 2.497626 14 C 2.845479 2.993373 5.875560 2.437176 3.847285 15 C 3.701172 3.808735 5.598840 2.951133 5.053197 16 C 1.736481 4.212321 7.169136 2.944775 4.265464 17 C 1.719293 6.319330 9.539101 5.000852 5.934704 18 C 2.540949 6.332377 8.803702 4.101894 5.336263 19 C 8.190422 11.559206 12.303980 8.004870 9.138151 20 C 3.986014 7.618057 9.511223 4.779019 6.035009 21 C 4.702219 8.696672 10.859630 6.095026 7.019433 22 C 6.074579 9.922134 11.662249 6.981100 7.923185 23 C 6.760695 10.195614 11.255409 6.787126 7.968897 24 C 6.291613 9.297300 9.960358 5.634807 7.114992 25 C 4.977282 7.979998 9.017004 4.499775 6.098986 26 C 5.267776 2.371651 3.619395 2.356385 3.024311 27 C 6.426004 3.620209 2.345494 2.648570 3.661853 28 C 7.587517 4.072764 1.343772 4.031679 4.679128 29 C 7.827369 3.614604 2.347897 4.942246 5.156248 30 C 6.911644 2.344343 3.604156 4.792339 4.722830 31 C 5.598161 1.358265 4.058460 3.679462 3.693619 32 H 7.999983 6.947748 6.874794 4.781471 3.124604 33 H 6.828908 3.470862 4.994530 4.266597 2.134850 34 H 4.147486 4.777409 5.742317 0.975443 3.190600 35 H 2.841473 2.273224 6.216141 3.353443 4.124631 36 H 2.455447 7.230851 10.617407 6.063932 6.862377 37 H 4.426254 8.698396 11.378504 6.592664 7.268639 38 H 6.772885 10.779873 12.707302 8.000731 8.768784 39 H 7.115429 9.743008 9.808296 5.821766 7.442385 40 H 4.917065 7.367676 8.012982 3.652475 5.605949 41 H 6.571880 4.508087 2.586707 2.253557 3.769450 42 H 8.859230 4.504276 2.586739 5.984659 6.123935 43 H 7.343927 2.553640 4.504883 5.758808 5.451802 44 H 4.190522 2.293794 6.123857 3.357491 2.075344 45 H 3.522632 3.816731 6.768172 2.733659 2.039460 46 H 4.200979 4.644609 5.473583 2.608430 5.165201 47 H 3.440672 4.394343 6.573728 3.932241 5.958820 48 H 4.593702 3.480175 4.883790 3.354581 5.267661 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403499 0.000000 9 N 9.126007 11.192713 7.630128 0.000000 10 C 1.317273 1.358438 5.700441 9.874448 0.000000 11 C 2.201627 1.317294 5.650791 11.289889 2.085760 12 C 2.433805 3.601489 3.366865 10.030831 3.471661 13 C 3.305591 4.410699 2.974058 10.015584 4.294545 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736118 6.928354 3.180163 10.371230 6.777470 16 C 4.699858 6.424962 1.299644 8.886714 5.969728 17 C 6.021869 8.041762 2.302618 7.750649 7.334653 18 C 5.220229 7.349251 1.381460 6.858763 6.519145 19 C 8.196963 10.324622 6.490041 1.156965 9.031780 20 C 5.593673 7.829760 2.467054 5.385129 6.804544 21 C 6.492977 8.744645 3.729585 4.826003 7.658873 22 C 7.211447 9.455684 4.874442 3.504826 8.265134 23 C 7.140128 9.337819 5.087541 2.591576 8.097708 24 C 6.328312 8.482316 4.253382 3.507619 7.288458 25 C 5.503096 7.689306 2.874836 4.829183 6.601000 26 C 4.050937 4.386439 4.434768 11.359017 4.682189 27 C 4.430508 4.484117 5.200334 11.544810 4.808404 28 C 5.519350 5.071417 6.546352 12.862767 5.666711 29 C 6.209813 5.545572 7.213223 13.940838 6.346467 30 C 5.946006 5.462879 6.687082 13.797192 6.251076 31 C 4.933664 4.903654 5.360349 12.570268 5.468107 32 H 2.097515 2.150112 6.315005 9.560481 1.080776 33 H 3.230457 2.143937 6.154074 12.242243 3.145044 34 H 3.194343 4.962577 1.955000 8.166168 4.319752 35 H 5.088850 6.145442 3.317593 10.940944 6.150015 36 H 6.893241 8.935800 3.344482 7.700203 8.190646 37 H 6.857949 9.068087 4.065335 5.629712 8.050760 38 H 8.037432 10.262466 5.831541 3.484041 9.058713 39 H 6.591775 8.627206 4.893817 3.489341 7.429097 40 H 5.102012 7.179635 2.528527 5.643155 6.177286 41 H 4.216862 4.530036 4.953496 10.749826 4.598662 42 H 7.157483 6.272611 8.286139 14.944518 7.173641 43 H 6.738401 6.140207 7.440220 14.700181 7.020498 44 H 3.260414 3.963806 4.084826 10.963385 4.120344 45 H 2.509953 4.179082 2.754958 9.207386 3.738199 46 H 5.625039 6.938756 3.005948 9.654503 6.645532 47 H 6.629962 7.919565 3.470372 10.540779 7.734832 48 H 6.094969 6.952546 4.187815 11.337949 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546400 1.563585 0.000000 15 C 5.892457 3.919367 2.561283 1.535069 0.000000 16 C 5.456885 2.975877 2.527189 1.506703 2.481804 17 C 7.230698 4.806029 4.827240 3.916558 4.667302 18 C 6.670966 4.391140 4.280521 3.673819 4.351485 19 C 10.335330 8.959384 8.936852 8.923736 9.274901 20 C 7.370394 5.364961 5.292841 4.938519 5.488155 21 C 8.349590 6.398555 6.529783 6.144869 6.774795 22 C 9.219764 7.474829 7.595544 7.342154 7.890762 23 C 9.218229 7.666762 7.632419 7.541543 7.940002 24 C 8.339227 6.828826 6.607374 6.601063 6.881268 25 C 7.372506 5.635364 5.354617 5.240998 5.571267 26 C 3.312735 2.514788 1.525449 2.537096 3.000093 27 C 3.714736 3.580271 2.535294 3.621695 3.665543 28 C 4.381200 4.715812 3.805695 4.765106 4.657537 29 C 4.703037 5.072919 4.347160 5.118546 5.098350 30 C 4.386481 4.384754 3.844005 4.416998 4.641242 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457661 5.221266 6.625649 7.626155 33 H 1.080463 2.866002 3.582478 4.881411 5.917505 34 H 4.338346 2.647759 1.931231 2.503918 3.102245 35 H 4.929645 2.743645 2.164488 1.092105 2.154425 36 H 8.154755 5.767001 5.886579 4.952446 5.664168 37 H 8.592997 6.547816 6.816122 6.306869 7.048656 38 H 10.053855 8.333417 8.555038 8.272108 8.869209 39 H 8.586195 7.286580 6.950357 7.077766 7.223761 40 H 6.827481 5.151426 4.641201 4.617591 4.798695 41 H 3.987657 3.823205 2.730369 3.865651 3.818623 42 H 5.533650 6.119654 5.429922 6.168926 6.062164 43 H 5.039562 5.061268 4.689256 5.087833 5.352308 44 H 2.734931 1.090096 2.183880 2.822806 4.232997 45 H 3.301403 1.089498 2.177311 2.731746 4.177412 46 H 6.054650 4.216480 2.778102 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884434 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028602 2.501399 3.717469 1.398620 22 C 5.973418 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434613 2.793559 24 C 5.540445 4.933056 3.762726 2.453572 2.418297 25 C 4.158729 3.753414 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308127 6.777410 27 C 4.880026 7.248863 6.573120 10.557990 7.394239 28 C 6.129724 8.535389 7.921595 11.895700 8.771852 29 C 6.575767 8.987859 8.559761 12.934505 9.560391 30 C 5.868090 8.212980 7.964358 12.740864 9.099208 31 C 4.528527 6.855001 6.612110 11.494056 7.768916 32 H 6.749546 7.925275 7.022357 8.811626 7.094449 33 H 5.745179 7.656568 7.228633 11.258652 8.076327 34 H 2.469008 4.220083 3.205845 7.110673 3.805755 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204016 6.596967 2.931544 37 H 4.821481 2.743567 2.723889 4.582662 2.157449 38 H 6.860645 5.068819 4.645556 2.670836 3.401870 39 H 6.182469 5.870418 4.631772 2.672967 3.401105 40 H 3.779339 4.020177 2.684690 4.592766 2.146741 41 H 4.903654 7.155056 6.305178 9.805951 6.940206 42 H 7.639349 10.053367 9.635629 13.953598 10.630649 43 H 6.506937 8.764961 8.657317 13.625818 9.867032 44 H 3.398061 5.168808 5.020379 9.876385 6.133996 45 H 2.560504 3.945791 3.543688 8.122121 4.482034 46 H 2.769921 4.798391 4.201925 8.595220 5.103482 47 H 2.685972 4.466551 4.389347 9.435896 5.581493 48 H 3.436685 5.699903 5.408052 10.257126 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040933 9.082743 9.042482 7.942108 6.732792 27 C 8.717616 9.627901 9.390106 8.176933 7.091251 28 C 10.097789 11.009921 10.750471 9.516757 8.453445 29 C 10.848447 11.859614 11.726860 10.548758 9.404940 30 C 10.320844 11.430493 11.459387 10.376030 9.145152 31 C 8.966054 10.097998 10.185427 9.152686 7.891680 32 H 7.855218 8.292123 8.021387 7.269233 6.775060 33 H 9.084543 10.038678 10.092000 9.193986 8.147643 34 H 5.126747 6.014311 5.856830 4.743223 3.560487 35 H 6.797686 8.066565 8.396304 7.543762 6.170795 36 H 2.929180 4.245961 5.260080 5.268898 4.273257 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282479 9.078499 8.709048 7.443238 6.458454 42 H 11.925502 12.926110 12.765310 11.566959 10.444321 43 H 11.040972 12.202764 12.315643 11.279275 10.015937 44 H 7.088967 8.242596 8.555219 7.784536 6.554312 45 H 5.413300 6.510783 6.810482 6.097315 4.912061 46 H 6.457254 7.444842 7.323642 6.168268 4.937957 47 H 6.777341 7.933146 8.086321 7.122086 5.809980 48 H 7.837640 8.941640 8.944151 7.835789 6.553209 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656149 5.649876 6.484453 7.252501 7.258332 33 H 3.142412 3.628109 4.034525 4.052588 3.612991 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308604 8.324101 9.605187 10.027075 9.207996 37 H 8.336879 9.153598 10.518981 11.155291 10.503675 38 H 10.057970 10.648580 12.032182 12.851715 12.376196 39 H 8.168826 8.220400 9.508615 10.633614 10.601856 40 H 5.918504 6.160948 7.501485 8.502958 8.335513 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319327 3.650754 4.733166 5.439835 5.223303 47 H 4.010574 4.727225 5.639676 5.964329 5.413314 48 H 2.673698 3.195871 3.932200 4.244266 3.860180 31 32 33 34 35 31 C 0.000000 32 H 6.509084 0.000000 33 H 3.124189 4.158894 0.000000 34 H 4.436717 4.949118 4.921890 0.000000 35 H 2.822891 7.125381 4.809195 3.502665 0.000000 36 H 7.853026 8.730510 8.587317 5.259504 5.208005 37 H 9.127664 8.313653 9.264237 5.654085 6.806391 38 H 11.028618 9.041927 10.877364 7.036132 8.933882 39 H 9.453457 7.321658 9.463990 5.025893 8.083228 40 H 7.139991 6.421382 7.561657 2.777048 5.630781 41 H 3.363077 5.298581 4.172511 3.177009 4.518752 42 H 3.383903 8.037433 4.816960 6.932151 6.048097 43 H 2.131886 8.047866 4.133101 6.555889 4.557093 44 H 2.787651 5.156054 2.701671 3.637420 2.575938 45 H 4.093569 4.586332 3.795190 2.552122 3.022843 46 H 4.244909 7.387749 6.231213 2.675527 3.059591 47 H 4.434741 8.578288 6.847066 3.910617 2.518633 48 H 3.076737 7.890719 5.746381 3.774065 2.474204 36 37 38 39 40 36 H 0.000000 37 H 2.317696 0.000000 38 H 4.710011 2.458074 0.000000 39 H 6.280621 4.949822 4.294459 0.000000 40 H 4.741503 4.290160 4.949889 2.472452 0.000000 41 H 8.230990 8.829848 10.121404 7.384009 5.482476 42 H 11.088497 12.237682 13.923303 11.611167 9.522234 43 H 9.710565 11.139596 13.116417 11.558308 9.249037 44 H 6.064589 7.097608 9.047590 8.299412 6.114743 45 H 4.854289 5.511677 7.327066 6.669205 4.602805 46 H 5.806698 6.889490 8.470140 6.394120 4.056574 47 H 5.354179 6.961412 8.863233 7.540324 5.150486 48 H 6.693273 8.112032 9.929971 8.103329 5.716680 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572739 7.183110 6.061512 1.771511 0.000000 46 H 3.491729 6.394763 6.057130 4.763913 4.402877 47 H 4.895606 6.878811 5.992310 4.923307 4.823436 48 H 3.557418 5.140403 4.555963 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988061180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000009 -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 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3113 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1399 613. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000049 -0.000000472 -0.000000544 2 9 0.000000133 0.000000036 -0.000000098 3 9 0.000000573 0.000000889 0.000000416 4 8 -0.000000074 0.000000318 0.000000016 5 7 -0.000000084 -0.000000226 0.000000607 6 7 -0.000000650 0.000000316 0.000000589 7 7 -0.000000412 0.000000815 0.000001134 8 7 0.000000175 -0.000000337 0.000000045 9 7 -0.000000350 -0.000000446 0.000000048 10 6 -0.000000448 -0.000000091 0.000000255 11 6 0.000000118 0.000000209 0.000000421 12 6 -0.000000193 0.000000150 0.000000340 13 6 0.000000394 0.000000114 -0.000000113 14 6 0.000000103 -0.000000192 -0.000000239 15 6 0.000000575 0.000000042 -0.000000410 16 6 -0.000000280 -0.000000163 -0.000000480 17 6 -0.000000051 -0.000000687 -0.000000481 18 6 -0.000000190 -0.000000339 -0.000000288 19 6 -0.000000381 -0.000000290 -0.000000157 20 6 -0.000000187 -0.000000377 -0.000000330 21 6 -0.000000333 -0.000000510 -0.000000408 22 6 -0.000000303 -0.000000635 -0.000000203 23 6 -0.000000406 -0.000000341 -0.000000234 24 6 -0.000000122 -0.000000214 -0.000000061 25 6 -0.000000205 -0.000000232 -0.000000042 26 6 0.000000318 0.000000289 0.000000046 27 6 0.000000270 0.000000547 0.000000234 28 6 0.000000689 0.000000540 0.000000192 29 6 0.000000477 0.000000646 0.000000270 30 6 0.000000297 0.000000432 0.000000093 31 6 0.000000175 0.000000210 0.000000191 32 1 -0.000000520 0.000000325 0.000000842 33 1 -0.000000260 0.000000245 0.000000446 34 1 0.000000020 0.000000036 0.000000048 35 1 0.000000177 -0.000000138 -0.000000321 36 1 -0.000000293 -0.000000749 -0.000000549 37 1 -0.000000516 -0.000000665 -0.000000400 38 1 -0.000000537 -0.000000699 -0.000000305 39 1 -0.000000104 -0.000000056 0.000000010 40 1 0.000000021 -0.000000058 -0.000000161 41 1 0.000000391 0.000000511 0.000000215 42 1 0.000000609 0.000000748 0.000000227 43 1 0.000000358 0.000000366 0.000000055 44 1 -0.000000182 -0.000000073 0.000000153 45 1 -0.000000208 -0.000000079 0.000000131 46 1 0.000000423 0.000000133 -0.000000338 47 1 0.000000426 -0.000000067 -0.000000556 48 1 0.000000518 0.000000219 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000074 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= -5.32D-11 DEPred=-1.46D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.50847007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40393 0.59607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 -0.00000 -0.00000 2.48933 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D97 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D98 -3.13528 0.00000 -0.00000 0.00000 -0.00000 -3.13528 D99 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D100 0.00367 0.00000 -0.00000 0.00000 -0.00000 0.00367 D101 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D102 0.01309 0.00000 0.00000 -0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 0.00000 3.13733 D105 -0.01407 -0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 -0.00000 0.00000 0.00000 3.12418 D107 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D108 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D109 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D110 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D111 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D112 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D113 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D114 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D115 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.462802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928277 6.666313 2 9 0 -2.012117 10.806879 2.820639 3 9 0 2.347916 9.408338 -0.072984 4 8 0 1.087455 8.426213 4.446915 5 7 0 1.127618 11.186071 5.097250 6 7 0 2.117660 10.906739 5.974721 7 7 0 2.737442 12.579368 4.591085 8 7 0 -0.487016 7.382618 6.488846 9 7 0 3.761073 4.252798 12.000362 10 6 0 3.055631 11.765421 5.631085 11 6 0 1.519811 12.182364 4.282824 12 6 0 -0.105025 10.428593 5.106131 13 6 0 -0.056471 9.192652 4.168624 14 6 0 -1.346582 8.331817 4.367060 15 6 0 -1.353544 7.107235 3.441433 16 6 0 -1.470725 7.876732 5.798018 17 6 0 -2.190362 7.236003 8.031301 18 6 0 -0.870749 7.018995 7.765152 19 6 0 2.981806 4.724022 11.286738 20 6 0 0.123777 6.437851 8.684456 21 6 0 -0.112271 6.381097 10.061844 22 6 0 0.818484 5.818535 10.917106 23 6 0 2.013409 5.306779 10.403157 24 6 0 2.264245 5.366869 9.030220 25 6 0 1.324747 5.928609 8.182380 26 6 0 0.058017 9.654068 2.719148 27 6 0 1.168246 9.311364 1.951940 28 6 0 1.265852 9.754693 0.644580 29 6 0 0.293960 10.539145 0.050135 30 6 0 -0.818772 10.888944 0.804420 31 6 0 -0.913276 10.444068 2.109442 32 1 0 4.001419 11.812047 6.152034 33 1 0 0.892595 12.581576 3.498841 34 1 0 0.947410 8.008152 5.317030 35 1 0 -2.208154 8.960418 4.132014 36 1 0 -2.740286 7.011968 8.932399 37 1 0 -1.024544 6.795705 10.475514 38 1 0 0.629809 5.780362 11.983600 39 1 0 3.192084 4.971422 8.633564 40 1 0 1.514470 5.970965 7.117139 41 1 0 1.950683 8.702569 2.383670 42 1 0 0.410662 10.865267 -0.976102 43 1 0 -1.614026 11.500589 0.395485 44 1 0 -0.926974 11.085914 4.822164 45 1 0 -0.255353 10.104989 6.135543 46 1 0 -0.463355 6.500797 3.615251 47 1 0 -2.237231 6.493063 3.627217 48 1 0 -1.365161 7.414052 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898990 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654699 4.233166 4.794040 0.000000 5 N 5.467683 3.896753 5.601855 2.835730 0.000000 6 N 5.938935 5.197429 6.234819 3.090069 1.352097 7 N 7.652174 5.369778 5.653380 4.471235 2.188382 8 N 2.551974 5.244735 7.429535 2.781642 4.360027 9 N 9.344393 12.670952 13.203875 9.034390 10.132044 10 C 7.221327 5.873626 6.212335 4.052935 2.082753 11 C 6.630946 4.062568 5.230109 3.784512 1.345253 12 C 4.112754 3.000596 5.820745 2.422004 1.446810 13 C 4.043144 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847285 15 C 3.701175 3.808736 5.598841 2.951131 5.053197 16 C 1.736481 4.212322 7.169136 2.944775 4.265464 17 C 1.719293 6.319330 9.539101 5.000851 5.934701 18 C 2.540949 6.332377 8.803701 4.101893 5.336262 19 C 8.190421 11.559206 12.303980 8.004871 9.138153 20 C 3.986013 7.618058 9.511222 4.779018 6.035009 21 C 4.702219 8.696667 10.859625 6.095020 7.019422 22 C 6.074579 9.922130 11.662244 6.981096 7.923176 23 C 6.760694 10.195614 11.255409 6.787126 7.968899 24 C 6.291612 9.297305 9.960362 5.634812 7.115004 25 C 4.977281 7.980004 9.017008 4.499782 6.098999 26 C 5.267775 2.371652 3.619395 2.356385 3.024310 27 C 6.426004 3.620209 2.345494 2.648569 3.661851 28 C 7.587517 4.072764 1.343772 4.031679 4.679126 29 C 7.827369 3.614604 2.347897 4.942245 5.156246 30 C 6.911644 2.344343 3.604156 4.792339 4.722828 31 C 5.598161 1.358265 4.058460 3.679462 3.693618 32 H 7.999981 6.947746 6.874790 4.781473 3.124604 33 H 6.828902 3.470859 4.994530 4.266598 2.134850 34 H 4.147485 4.777410 5.742316 0.975443 3.190603 35 H 2.841473 2.273225 6.216141 3.353443 4.124631 36 H 2.455447 7.230850 10.617406 6.063931 6.862374 37 H 4.426255 8.698387 11.378495 6.592655 7.268619 38 H 6.772886 10.779866 12.707295 8.000725 8.768769 39 H 7.115427 9.743017 9.808304 5.821776 7.442405 40 H 4.917063 7.367685 8.012991 3.652489 5.605972 41 H 6.571879 4.508087 2.586707 2.253556 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123932 43 H 7.343927 2.553640 4.504882 5.758808 5.451800 44 H 4.190516 2.293796 6.123859 3.357491 2.075344 45 H 3.522629 3.816734 6.768171 2.733658 2.039460 46 H 4.200981 4.644611 5.473584 2.608429 5.165201 47 H 3.440676 4.394343 6.573728 3.932241 5.958819 48 H 4.593704 3.480176 4.883789 3.354579 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412266 6.403502 0.000000 9 N 9.126012 11.192720 7.630127 0.000000 10 C 1.317273 1.358438 5.700444 9.874454 0.000000 11 C 2.201627 1.317294 5.650792 11.289893 2.085760 12 C 2.433804 3.601489 3.366865 10.030832 3.471661 13 C 3.305591 4.410700 2.974058 10.015584 4.294545 14 C 4.606058 5.896705 2.478267 10.049569 5.724235 15 C 5.736118 6.928356 3.180162 10.371229 6.777470 16 C 4.699860 6.424963 1.299644 8.886714 5.969729 17 C 6.021867 8.041759 2.302618 7.750648 7.334651 18 C 5.220229 7.349251 1.381460 6.858762 6.519146 19 C 8.196966 10.324628 6.490040 1.156965 9.031786 20 C 5.593675 7.829761 2.467054 5.385129 6.804546 21 C 6.492966 8.744634 3.729583 4.826003 7.658862 22 C 7.211439 9.455676 4.874441 3.504826 8.265125 23 C 7.140131 9.337824 5.087540 2.591576 8.097713 24 C 6.328327 8.482334 4.253383 3.507619 7.288476 25 C 5.503113 7.689324 2.874837 4.829183 6.601018 26 C 4.050935 4.386439 4.434768 11.359017 4.682187 27 C 4.430506 4.484118 5.200334 11.544810 4.808401 28 C 5.519347 5.071417 6.546352 12.862767 5.666707 29 C 6.209809 5.545570 7.213223 13.940838 6.346462 30 C 5.946004 5.462877 6.687083 13.797193 6.251072 31 C 4.933662 4.903652 5.360350 12.570269 5.468104 32 H 2.097515 2.150112 6.315008 9.560489 1.080776 33 H 3.230457 2.143937 6.154074 12.242246 3.145044 34 H 3.194347 4.962583 1.954999 8.166169 4.319757 35 H 5.088851 6.145443 3.317594 10.940945 6.150015 36 H 6.893239 8.935796 3.344482 7.700201 8.190644 37 H 6.857928 9.068064 4.065332 5.629713 8.050738 38 H 8.037417 10.262450 5.831539 3.484041 9.058697 39 H 6.591800 8.627235 4.893819 3.489341 7.429127 40 H 5.102041 7.179665 2.528529 5.643155 6.177317 41 H 4.216859 4.530038 4.953496 10.749826 4.598661 42 H 7.157479 6.272609 8.286140 14.944518 7.173636 43 H 6.738399 6.140203 7.440221 14.700182 7.020494 44 H 3.260413 3.963805 4.084824 10.963384 4.120343 45 H 2.509952 4.179081 2.754959 9.207385 3.738198 46 H 5.625039 6.938759 3.005947 9.654501 6.645533 47 H 6.629962 7.919566 3.470372 10.540778 7.734833 48 H 6.094968 6.952546 4.187814 11.337948 6.996775 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381728 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892457 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975877 2.527189 1.506703 2.481804 17 C 7.230695 4.806025 4.827239 3.916559 4.667305 18 C 6.670965 4.391137 4.280520 3.673819 4.351485 19 C 10.335333 8.959384 8.936852 8.923736 9.274900 20 C 7.370394 5.364959 5.292840 4.938519 5.488155 21 C 8.349579 6.398544 6.529778 6.144867 6.774797 22 C 9.219755 7.474820 7.595540 7.342152 7.890763 23 C 9.218232 7.666761 7.632419 7.541542 7.940001 24 C 8.339241 6.828833 6.607379 6.601064 6.881266 25 C 7.372519 5.635372 5.354622 5.241000 5.571264 26 C 3.312734 2.514789 1.525449 2.537097 3.000093 27 C 3.714735 3.580271 2.535294 3.621695 3.665543 28 C 4.381198 4.715812 3.805695 4.765107 4.657538 29 C 4.703034 5.072919 4.347160 5.118546 5.098351 30 C 4.386478 4.384755 3.844005 4.416999 4.641243 31 C 3.696643 3.103813 2.557418 3.121890 3.619736 32 H 3.128812 4.457660 5.221266 6.625650 7.626155 33 H 1.080463 2.866002 3.582478 4.881410 5.917504 34 H 4.338349 2.647760 1.931231 2.503917 3.102242 35 H 4.929645 2.743646 2.164489 1.092105 2.154425 36 H 8.154751 5.766997 5.886578 4.952447 5.664171 37 H 8.592976 6.547798 6.816111 6.306865 7.048658 38 H 10.053840 8.333404 8.555031 8.272106 8.869211 39 H 8.586217 7.286592 6.950366 7.077768 7.223757 40 H 6.827506 5.151442 4.641213 4.617594 4.798690 41 H 3.987658 3.823205 2.730369 3.865650 3.818622 42 H 5.533647 6.119655 5.429922 6.168926 6.062165 43 H 5.039558 5.061269 4.689257 5.087834 5.352309 44 H 2.734931 1.090096 2.183880 2.822806 4.232997 45 H 3.301403 1.089498 2.177311 2.731748 4.177414 46 H 6.054651 4.216480 2.778103 2.167473 1.091062 47 H 6.849331 4.714010 3.512352 2.172934 1.092074 48 H 5.884432 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607514 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717469 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434612 2.793558 24 C 5.540446 4.933055 3.762725 2.453572 2.418297 25 C 4.158730 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308127 6.777409 27 C 4.880026 7.248862 6.573119 10.557990 7.394239 28 C 6.129724 8.535388 7.921594 11.895699 8.771851 29 C 6.575767 8.987859 8.559760 12.934505 9.560391 30 C 5.868090 8.212980 7.964358 12.740864 9.099208 31 C 4.528527 6.855001 6.612109 11.494057 7.768916 32 H 6.749548 7.925274 7.022359 8.811634 7.094452 33 H 5.745177 7.656564 7.228631 11.258655 8.076326 34 H 2.469007 4.220082 3.205844 7.110674 3.805755 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490551 1.079160 2.204015 6.596965 2.931543 37 H 4.821479 2.743569 2.723889 4.582663 2.157449 38 H 6.860644 5.068820 4.645556 2.670835 3.401869 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020174 2.684689 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805951 6.940205 42 H 7.639349 10.053367 9.635629 13.953598 10.630648 43 H 6.506938 8.764961 8.657317 13.625818 9.867032 44 H 3.398059 5.168802 5.020375 9.876383 6.133992 45 H 2.560505 3.945788 3.543685 8.122119 4.482031 46 H 2.769921 4.798393 4.201925 8.595218 5.103482 47 H 2.685973 4.466555 4.389349 9.435895 5.581494 48 H 3.436685 5.699905 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040928 9.082739 9.042482 7.942112 6.732797 27 C 8.717610 9.627897 9.390105 8.176938 7.091256 28 C 10.097783 11.009917 10.750470 9.516762 8.453450 29 C 10.848442 11.859610 11.726859 10.548763 9.404944 30 C 10.320839 11.430488 11.459388 10.376034 9.145157 31 C 8.966049 10.097994 10.185427 9.152691 7.891685 32 H 7.855207 8.292115 8.021393 7.269254 6.775080 33 H 9.084531 10.038669 10.092001 9.193998 8.147654 34 H 5.126742 6.014307 5.856830 4.743228 3.560493 35 H 6.797684 8.066564 8.396304 7.543764 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282474 9.078495 8.709047 7.443242 6.458459 42 H 11.925497 12.926106 12.765309 11.566963 10.444326 43 H 11.040967 12.202760 12.315643 11.279280 10.015942 44 H 7.088955 8.242586 8.555217 7.784542 6.554319 45 H 5.413288 6.510773 6.810480 6.097320 4.912068 46 H 6.457256 7.444843 7.323641 6.168265 4.937953 47 H 6.777346 7.933150 8.086321 7.122082 5.809976 48 H 7.837641 8.941640 8.944150 7.835786 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656147 5.649874 6.484449 7.252496 7.258328 33 H 3.142411 3.628109 4.034525 4.052586 3.612988 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759143 4.034348 4.986159 5.041298 4.089312 36 H 7.308603 8.324101 9.605187 10.027075 9.207996 37 H 8.336869 9.153588 10.518972 11.155282 10.503666 38 H 10.057963 10.648573 12.032175 12.851708 12.376189 39 H 8.168835 8.220409 9.508623 10.633622 10.601864 40 H 5.918515 6.160959 7.501494 8.502967 8.335523 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972048 4.902330 4.955996 4.024024 45 H 3.460243 4.489878 5.708541 6.125555 5.417831 46 H 3.319329 3.650755 4.733168 5.439837 5.223305 47 H 4.010574 4.727224 5.639676 5.964329 5.413315 48 H 2.673698 3.195870 3.932200 4.244266 3.860181 31 32 33 34 35 31 C 0.000000 32 H 6.509081 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949123 4.921893 0.000000 35 H 2.822892 7.125381 4.809193 3.502664 0.000000 36 H 7.853025 8.730508 8.587311 5.259503 5.208005 37 H 9.127655 8.313631 9.264216 5.654076 6.806387 38 H 11.028611 9.041910 10.877349 7.036126 8.933880 39 H 9.453465 7.321691 9.464010 5.025902 8.083231 40 H 7.140001 6.421415 7.561679 2.777062 5.630784 41 H 3.363077 5.298579 4.172512 3.177008 4.518752 42 H 3.383904 8.037428 4.816958 6.932151 6.048098 43 H 2.131886 8.047862 4.133097 6.555889 4.557093 44 H 2.787654 5.156053 2.701671 3.637420 2.575939 45 H 4.093571 4.586330 3.795190 2.552122 3.022847 46 H 4.244911 7.387749 6.231214 2.675524 3.059591 47 H 4.434742 8.578289 6.847064 3.910614 2.518632 48 H 3.076738 7.890717 5.746379 3.774061 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317703 0.000000 38 H 4.710014 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741499 4.290160 4.949890 2.472453 0.000000 41 H 8.230989 8.829838 10.121397 7.384018 5.482487 42 H 11.088497 12.237673 13.923296 11.611175 9.522243 43 H 9.710565 11.139587 13.116410 11.558316 9.249046 44 H 6.064582 7.097589 9.047575 8.299423 6.114757 45 H 4.854285 5.511657 7.327052 6.669216 4.602821 46 H 5.806700 6.889493 8.470142 6.394114 4.056566 47 H 5.354184 6.961421 8.863240 7.540317 5.150476 48 H 6.693275 8.112033 9.929972 8.103325 5.716676 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461783 5.954649 4.498831 0.000000 45 H 4.572738 7.183111 6.061514 1.771511 0.000000 46 H 3.491729 6.394765 6.057132 4.763914 4.402878 47 H 4.895606 6.878811 5.992311 4.923307 4.823438 48 H 3.557416 5.140403 4.555964 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4988501574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000009 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 3.44D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2864 33. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000050 -0.000000507 -0.000000531 2 9 0.000000145 0.000000026 -0.000000031 3 9 0.000000612 0.000000861 0.000000384 4 8 0.000000074 0.000000241 0.000000095 5 7 -0.000000209 -0.000000069 0.000000470 6 7 -0.000000431 0.000000206 0.000000399 7 7 -0.000000178 0.000000273 0.000000712 8 7 0.000000040 -0.000000242 -0.000000116 9 7 -0.000000437 -0.000000350 -0.000000065 10 6 -0.000000426 0.000000351 0.000000806 11 6 -0.000000252 0.000000361 0.000000660 12 6 -0.000000170 0.000000060 0.000000191 13 6 0.000000240 0.000000089 -0.000000038 14 6 0.000000147 -0.000000115 -0.000000255 15 6 0.000000483 0.000000047 -0.000000401 16 6 -0.000000067 -0.000000166 -0.000000337 17 6 -0.000000147 -0.000000625 -0.000000483 18 6 -0.000000143 -0.000000377 -0.000000351 19 6 -0.000000157 -0.000000490 0.000000095 20 6 -0.000000198 -0.000000396 -0.000000269 21 6 -0.000000375 -0.000000571 -0.000000380 22 6 -0.000000514 -0.000000573 -0.000000203 23 6 -0.000000409 -0.000000322 -0.000000225 24 6 -0.000000089 -0.000000161 -0.000000210 25 6 -0.000000156 -0.000000169 -0.000000130 26 6 0.000000206 0.000000311 0.000000054 27 6 0.000000348 0.000000521 0.000000195 28 6 0.000000565 0.000000617 0.000000241 29 6 0.000000486 0.000000622 0.000000244 30 6 0.000000351 0.000000411 0.000000105 31 6 0.000000213 0.000000215 0.000000116 32 1 -0.000000466 0.000000323 0.000000848 33 1 -0.000000215 0.000000264 0.000000491 34 1 0.000000057 0.000000063 0.000000060 35 1 0.000000137 -0.000000119 -0.000000311 36 1 -0.000000297 -0.000000748 -0.000000570 37 1 -0.000000503 -0.000000734 -0.000000390 38 1 -0.000000559 -0.000000748 -0.000000266 39 1 -0.000000016 -0.000000031 -0.000000002 40 1 0.000000064 -0.000000029 -0.000000135 41 1 0.000000383 0.000000527 0.000000219 42 1 0.000000601 0.000000741 0.000000257 43 1 0.000000352 0.000000364 0.000000072 44 1 -0.000000216 -0.000000067 0.000000123 45 1 -0.000000239 -0.000000126 0.000000103 46 1 0.000000445 0.000000128 -0.000000340 47 1 0.000000446 -0.000000073 -0.000000566 48 1 0.000000524 0.000000186 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 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= -1.09D-11 DEPred=-1.46D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.95517279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59588 0.40412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 0.00000 -0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 0.00000 -0.00000 2.18635 R16 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 -0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 -0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 R42 2.04626 0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 0.00000 -0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 -0.00000 0.00000 0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 -0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 -0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 -0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 -0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 0.00000 -0.00000 0.00000 0.00000 2.00812 A10 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A11 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A12 1.92945 0.00000 -0.00000 0.00000 0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20810 0.00000 -0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 0.00000 -0.00000 0.00000 -0.00000 1.92455 A19 1.91614 0.00000 -0.00000 0.00000 0.00000 1.91614 A20 1.89779 -0.00000 -0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 -0.00000 0.00000 -0.00000 0.00000 1.92449 A23 1.86727 0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A25 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 -0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 -0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 -0.00000 -0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 -0.00000 0.00000 1.90267 A32 1.88941 -0.00000 -0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 0.00000 -0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 0.00000 1.93305 A36 1.89707 0.00000 -0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 -0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 -0.00000 0.00000 -0.00000 1.88889 A39 1.98296 -0.00000 0.00000 -0.00000 -0.00000 1.98296 A40 2.13796 -0.00000 -0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11105 0.00000 -0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 -0.00000 0.00000 2.24350 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08593 -0.00000 -0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 -0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 -0.00000 0.00000 -0.00000 2.07599 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 0.00000 2.09704 A53 2.07799 0.00000 -0.00000 0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.397263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973650 7.928269 6.666311 2 9 0 -2.012118 10.806881 2.820639 3 9 0 2.347914 9.408336 -0.072985 4 8 0 1.087453 8.426213 4.446914 5 7 0 1.127620 11.186068 5.097252 6 7 0 2.117659 10.906736 5.974728 7 7 0 2.737453 12.579356 4.591087 8 7 0 -0.487017 7.382621 6.488846 9 7 0 3.761078 4.252808 12.000363 10 6 0 3.055634 11.765412 5.631092 11 6 0 1.519821 12.182356 4.282823 12 6 0 -0.105025 10.428594 5.106131 13 6 0 -0.056473 9.192652 4.168624 14 6 0 -1.346584 8.331820 4.367061 15 6 0 -1.353549 7.107238 3.441432 16 6 0 -1.470727 7.876732 5.798018 17 6 0 -2.190365 7.235996 8.031298 18 6 0 -0.870750 7.018993 7.765151 19 6 0 2.981810 4.724030 11.286738 20 6 0 0.123777 6.437852 8.684455 21 6 0 -0.112275 6.381091 10.061843 22 6 0 0.818482 5.818531 10.917105 23 6 0 2.013412 5.306785 10.403157 24 6 0 2.264250 5.366882 9.030221 25 6 0 1.324752 5.928620 8.182381 26 6 0 0.058016 9.654068 2.719148 27 6 0 1.168244 9.311363 1.951939 28 6 0 1.265849 9.754692 0.644579 29 6 0 0.293958 10.539145 0.050135 30 6 0 -0.818773 10.888945 0.804420 31 6 0 -0.913277 10.444069 2.109442 32 1 0 4.001420 11.812035 6.152044 33 1 0 0.892610 12.581567 3.498836 34 1 0 0.947408 8.008153 5.317031 35 1 0 -2.208156 8.960422 4.132016 36 1 0 -2.740289 7.011957 8.932395 37 1 0 -1.024551 6.795691 10.475512 38 1 0 0.629805 5.780352 11.983599 39 1 0 3.192094 4.971442 8.633566 40 1 0 1.514477 5.970981 7.117140 41 1 0 1.950681 8.702567 2.383669 42 1 0 0.410660 10.865266 -0.976103 43 1 0 -1.614027 11.500591 0.395485 44 1 0 -0.926972 11.085917 4.822162 45 1 0 -0.255356 10.104991 6.135542 46 1 0 -0.463360 6.500800 3.615248 47 1 0 -2.237236 6.493066 3.627217 48 1 0 -1.365167 7.414056 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898995 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654700 4.233166 4.794040 0.000000 5 N 5.467688 3.896756 5.601857 2.835728 0.000000 6 N 5.938937 5.197432 6.234826 3.090070 1.352097 7 N 7.652180 5.369783 5.653378 4.471228 2.188382 8 N 2.551974 5.244735 7.429535 2.781641 4.360022 9 N 9.344393 12.670951 13.203872 9.034388 10.132034 10 C 7.221330 5.873630 6.212340 4.052932 2.082753 11 C 6.630954 4.062573 5.230104 3.784505 1.345253 12 C 4.112761 3.000596 5.820745 2.422004 1.446810 13 C 4.043146 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993374 5.875560 2.437175 3.847284 15 C 3.701171 3.808735 5.598840 2.951132 5.053196 16 C 1.736481 4.212323 7.169136 2.944774 4.265464 17 C 1.719293 6.319333 9.539101 5.000851 5.934704 18 C 2.540949 6.332379 8.803700 4.101893 5.336261 19 C 8.190421 11.559205 12.303977 8.004869 9.138144 20 C 3.986013 7.618058 9.511221 4.779017 6.035004 21 C 4.702219 8.696669 10.859626 6.095022 7.019423 22 C 6.074579 9.922132 11.662244 6.981097 7.923175 23 C 6.760694 10.195614 11.255406 6.787125 7.968891 24 C 6.291612 9.297303 9.960357 5.634808 7.114991 25 C 4.977281 7.980001 9.017004 4.499777 6.098987 26 C 5.267778 2.371652 3.619395 2.356385 3.024311 27 C 6.426005 3.620209 2.345494 2.648569 3.661852 28 C 7.587518 4.072764 1.343772 4.031679 4.679128 29 C 7.827370 3.614604 2.347897 4.942245 5.156249 30 C 6.911647 2.344343 3.604156 4.792339 4.722831 31 C 5.598164 1.358265 4.058460 3.679462 3.693621 32 H 7.999983 6.947750 6.874798 4.781471 3.124604 33 H 6.828913 3.470865 4.994518 4.266590 2.134850 34 H 4.147486 4.777410 5.742317 0.975443 3.190598 35 H 2.841474 2.273226 6.216142 3.353443 4.124631 36 H 2.455447 7.230854 10.617406 6.063932 6.862379 37 H 4.426255 8.698391 11.378498 6.592658 7.268625 38 H 6.772886 10.779869 12.707296 8.000727 8.768771 39 H 7.115428 9.743012 9.808297 5.821770 7.442387 40 H 4.917063 7.367681 8.012985 3.652481 5.605955 41 H 6.571879 4.508087 2.586707 2.253556 3.769448 42 H 8.859232 4.504276 2.586739 5.984659 6.123936 43 H 7.343931 2.553640 4.504883 5.758808 5.451804 44 H 4.190528 2.293795 6.123856 3.357491 2.075344 45 H 3.522635 3.816732 6.768172 2.733660 2.039459 46 H 4.200977 4.644609 5.473581 2.608430 5.165200 47 H 3.440669 4.394343 6.573727 3.932241 5.958819 48 H 4.593700 3.480174 4.883790 3.354581 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403495 0.000000 9 N 9.125999 11.192701 7.630128 0.000000 10 C 1.317273 1.358438 5.700436 9.874436 0.000000 11 C 2.201627 1.317294 5.650787 11.289880 2.085760 12 C 2.433804 3.601489 3.366864 10.030829 3.471661 13 C 3.305592 4.410698 2.974057 10.015582 4.294544 14 C 4.606057 5.896703 2.478267 10.049569 5.724234 15 C 5.736118 6.928353 3.180165 10.371233 6.777469 16 C 4.699857 6.424961 1.299644 8.886714 5.969727 17 C 6.021867 8.041762 2.302618 7.750648 7.334651 18 C 5.220224 7.349248 1.381460 6.858763 6.519140 19 C 8.196954 10.324611 6.490041 1.156965 9.031768 20 C 5.593667 7.829753 2.467054 5.385129 6.804536 21 C 6.492963 8.744632 3.729584 4.826003 7.658858 22 C 7.211433 9.455670 4.874441 3.504826 8.265118 23 C 7.140119 9.337809 5.087540 2.591577 8.097697 24 C 6.328310 8.482312 4.253382 3.507619 7.288453 25 C 5.503096 7.689304 2.874836 4.829183 6.600998 26 C 4.050939 4.386439 4.434768 11.359016 4.682190 27 C 4.430511 4.484116 5.200333 11.544808 4.808405 28 C 5.519354 5.071417 6.546352 12.862764 5.666712 29 C 6.209816 5.545573 7.213222 13.940836 6.346469 30 C 5.946010 5.462882 6.687082 13.797191 6.251078 31 C 4.933667 4.903656 5.360349 12.570267 5.468109 32 H 2.097514 2.150111 6.314999 9.560466 1.080776 33 H 3.230457 2.143937 6.154070 12.242234 3.145044 34 H 3.194344 4.962575 1.954998 8.166167 4.319750 35 H 5.088850 6.145443 3.317593 10.940944 6.150014 36 H 6.893240 8.935801 3.344482 7.700201 8.190645 37 H 6.857931 9.068070 4.065332 5.629713 8.050741 38 H 8.037415 10.262448 5.831540 3.484041 9.058693 39 H 6.591778 8.627206 4.893818 3.489341 7.429098 40 H 5.102019 7.179639 2.528529 5.643155 6.177291 41 H 4.216865 4.530033 4.953495 10.749823 4.598662 42 H 7.157486 6.272613 8.286139 14.944516 7.173644 43 H 6.738404 6.140211 7.440220 14.700180 7.020501 44 H 3.260412 3.963807 4.084826 10.963383 4.120343 45 H 2.509951 4.179082 2.754958 9.207384 3.738197 46 H 5.625040 6.938754 3.005950 9.654506 6.645531 47 H 6.629962 7.919564 3.470375 10.540783 7.734831 48 H 6.094970 6.952545 4.187816 11.337952 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892454 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527190 1.506703 2.481804 17 C 7.230700 4.806031 4.827241 3.916559 4.667302 18 C 6.670963 4.391139 4.280520 3.673820 4.351486 19 C 10.335321 8.959381 8.936851 8.923736 9.274904 20 C 7.370389 5.364959 5.292840 4.938519 5.488157 21 C 8.349579 6.398548 6.529779 6.144868 6.774798 22 C 9.219753 7.474822 7.595541 7.342153 7.890765 23 C 9.218221 7.666759 7.632418 7.541543 7.940005 24 C 8.339224 6.828828 6.607375 6.601064 6.881270 25 C 7.372504 5.635366 5.354618 5.240999 5.571269 26 C 3.312732 2.514789 1.525449 2.537097 3.000093 27 C 3.714731 3.580271 2.535294 3.621695 3.665542 28 C 4.381195 4.715812 3.805695 4.765107 4.657537 29 C 4.703034 5.072919 4.347160 5.118546 5.098349 30 C 4.386481 4.384755 3.844005 4.416999 4.641242 31 C 3.696646 3.103813 2.557418 3.121890 3.619735 32 H 3.128811 4.457660 5.221266 6.625648 7.626155 33 H 1.080463 2.866002 3.582474 4.881410 5.917500 34 H 4.338342 2.647759 1.931231 2.503917 3.102245 35 H 4.929646 2.743645 2.164488 1.092105 2.154425 36 H 8.154758 5.767003 5.886580 4.952447 5.664168 37 H 8.592984 6.547806 6.816116 6.306867 7.048658 38 H 10.053841 8.333408 8.555034 8.272106 8.869212 39 H 8.586194 7.286583 6.950360 7.077768 7.223762 40 H 6.827485 5.151433 4.641206 4.617593 4.798696 41 H 3.987650 3.823205 2.730369 3.865650 3.818622 42 H 5.533648 6.119655 5.429922 6.168926 6.062163 43 H 5.039563 5.061269 4.689257 5.087834 5.352307 44 H 2.734933 1.090096 2.183880 2.822808 4.232998 45 H 3.301403 1.089498 2.177311 2.731747 4.177413 46 H 6.054646 4.216480 2.778102 2.167473 1.091062 47 H 6.849329 4.714010 3.512352 2.172934 1.092074 48 H 5.884430 4.246135 2.832749 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762725 2.453572 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254697 5.767875 10.308126 6.777409 27 C 4.880026 7.248862 6.573119 10.557988 7.394238 28 C 6.129724 8.535389 7.921594 11.895697 8.771851 29 C 6.575768 8.987860 8.559760 12.934503 9.560390 30 C 5.868091 8.212982 7.964358 12.740863 9.099208 31 C 4.528528 6.855003 6.612110 11.494055 7.768916 32 H 6.749544 7.925272 7.022351 8.811612 7.094440 33 H 5.745179 7.656572 7.228632 11.258644 8.076323 34 H 2.469007 4.220082 3.205843 7.110672 3.805754 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821480 2.743569 2.723889 4.582663 2.157449 38 H 6.860645 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903653 7.155055 6.305176 9.805948 6.940204 42 H 7.639350 10.053368 9.635629 13.953596 10.630648 43 H 6.506939 8.764963 8.657318 13.625817 9.867032 44 H 3.398063 5.168812 5.020380 9.876382 6.133995 45 H 2.560506 3.945794 3.543688 8.122119 4.482032 46 H 2.769921 4.798391 4.201927 8.595223 5.103485 47 H 2.685972 4.466550 4.389349 9.435899 5.581495 48 H 3.436685 5.699903 5.408053 10.257128 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040930 9.082740 9.042480 7.942109 6.732793 27 C 8.717612 9.627897 9.390103 8.176933 7.091252 28 C 10.097785 11.009917 10.750468 9.516757 8.453446 29 C 10.848444 11.859611 11.726858 10.548759 9.404941 30 C 10.320841 11.430490 11.459386 10.376031 9.145153 31 C 8.966051 10.097996 10.185426 9.152688 7.891682 32 H 7.855200 8.292104 8.021373 7.269228 6.775057 33 H 9.084534 10.038669 10.091993 9.193982 8.147641 34 H 5.126743 6.014308 5.856828 4.743224 3.560489 35 H 6.797684 8.066563 8.396303 7.543763 6.170796 36 H 2.929182 4.245962 5.260079 5.268895 4.273254 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282475 9.078495 8.709045 7.443237 6.458455 42 H 11.925499 12.926107 12.765308 11.566959 10.444322 43 H 11.040969 12.202761 12.315642 11.279277 10.015939 44 H 7.088961 8.242590 8.555217 7.784538 6.554315 45 H 5.413293 6.510777 6.810480 6.097317 4.912064 46 H 6.457257 7.444845 7.323645 6.168271 4.937959 47 H 6.777345 7.933151 8.086324 7.122087 5.809981 48 H 7.837642 8.941642 8.944153 7.835791 6.553211 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656151 5.649879 6.484456 7.252505 7.258336 33 H 3.142406 3.628098 4.034515 4.052581 3.612987 34 H 3.201414 3.615379 4.998360 5.879890 5.637553 35 H 2.759144 4.034348 4.986160 5.041299 4.089313 36 H 7.308605 8.324101 9.605188 10.027076 9.207999 37 H 8.336873 9.153592 10.518975 11.155286 10.503670 38 H 10.057966 10.648575 12.032177 12.851711 12.376192 39 H 8.168829 8.220402 9.508617 10.633616 10.601859 40 H 5.918509 6.160952 7.501488 8.502961 8.335517 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708542 6.125555 5.417830 46 H 3.319327 3.650752 4.733165 5.439834 5.223302 47 H 4.010574 4.727224 5.639675 5.964328 5.413314 48 H 2.673697 3.195871 3.932200 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509087 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436717 4.949117 4.921885 0.000000 35 H 2.822893 7.125380 4.809195 3.502664 0.000000 36 H 7.853028 8.730507 8.587321 5.259503 5.208006 37 H 9.127659 8.313631 9.264226 5.654079 6.806388 38 H 11.028614 9.041904 10.877352 7.036128 8.933880 39 H 9.453460 7.321658 9.463989 5.025896 8.083230 40 H 7.139996 6.421387 7.561659 2.777054 5.630783 41 H 3.363077 5.298583 4.172500 3.177008 4.518753 42 H 3.383904 8.037438 4.816953 6.932151 6.048099 43 H 2.131886 8.047870 4.133101 6.555889 4.557094 44 H 2.787652 5.156053 2.701673 3.637420 2.575940 45 H 4.093570 4.586329 3.795191 2.552123 3.022844 46 H 4.244909 7.387748 6.231207 2.675527 3.059591 47 H 4.434741 8.578288 6.847062 3.910616 2.518632 48 H 3.076736 7.890719 5.746375 3.774065 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317701 0.000000 38 H 4.710013 2.458075 0.000000 39 H 6.280618 4.949822 4.294459 0.000000 40 H 4.741500 4.290160 4.949889 2.472453 0.000000 41 H 8.230989 8.829841 10.121398 7.384011 5.482480 42 H 11.088498 12.237677 13.923298 11.611169 9.522237 43 H 9.710568 11.139591 13.116413 11.558311 9.249041 44 H 6.064593 7.097600 9.047582 8.299416 6.114750 45 H 4.854291 5.511666 7.327058 6.669210 4.602813 46 H 5.806698 6.889493 8.470144 6.394121 4.056574 47 H 5.354178 6.961417 8.863239 7.540324 5.150485 48 H 6.693272 8.112033 9.929974 8.103331 5.716681 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498829 0.000000 45 H 4.572739 7.183111 6.061513 1.771511 0.000000 46 H 3.491727 6.394761 6.057129 4.763914 4.402879 47 H 4.895606 6.878810 5.992310 4.923308 4.823437 48 H 3.557418 5.140402 4.555961 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307473 0.0724188 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4989543203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.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 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3107 1482. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000011 -0.000000485 -0.000000497 2 9 0.000000125 0.000000020 -0.000000014 3 9 0.000000598 0.000000876 0.000000404 4 8 0.000000053 0.000000264 0.000000115 5 7 -0.000000128 0.000000015 0.000000420 6 7 -0.000000406 0.000000122 0.000000356 7 7 -0.000000335 0.000000322 0.000000777 8 7 0.000000059 -0.000000274 -0.000000236 9 7 -0.000000404 -0.000000397 -0.000000020 10 6 -0.000000382 0.000000313 0.000000835 11 6 -0.000000260 0.000000405 0.000000588 12 6 -0.000000186 0.000000039 0.000000179 13 6 0.000000256 0.000000057 -0.000000045 14 6 0.000000116 -0.000000152 -0.000000253 15 6 0.000000518 0.000000063 -0.000000395 16 6 -0.000000061 -0.000000166 -0.000000332 17 6 -0.000000269 -0.000000574 -0.000000406 18 6 -0.000000150 -0.000000344 -0.000000436 19 6 -0.000000391 -0.000000326 -0.000000133 20 6 -0.000000184 -0.000000418 -0.000000186 21 6 -0.000000362 -0.000000510 -0.000000318 22 6 -0.000000333 -0.000000592 -0.000000240 23 6 -0.000000337 -0.000000377 -0.000000126 24 6 -0.000000096 -0.000000252 -0.000000032 25 6 -0.000000142 -0.000000232 -0.000000176 26 6 0.000000169 0.000000312 0.000000080 27 6 0.000000347 0.000000530 0.000000184 28 6 0.000000575 0.000000621 0.000000206 29 6 0.000000472 0.000000627 0.000000277 30 6 0.000000368 0.000000399 0.000000086 31 6 0.000000252 0.000000199 0.000000090 32 1 -0.000000443 0.000000319 0.000000862 33 1 -0.000000210 0.000000258 0.000000539 34 1 0.000000059 0.000000052 0.000000053 35 1 0.000000139 -0.000000134 -0.000000316 36 1 -0.000000288 -0.000000737 -0.000000567 37 1 -0.000000474 -0.000000684 -0.000000405 38 1 -0.000000546 -0.000000695 -0.000000294 39 1 -0.000000067 -0.000000071 -0.000000017 40 1 0.000000030 -0.000000063 -0.000000163 41 1 0.000000390 0.000000524 0.000000224 42 1 0.000000603 0.000000741 0.000000268 43 1 0.000000358 0.000000357 0.000000071 44 1 -0.000000213 -0.000000056 0.000000132 45 1 -0.000000231 -0.000000139 0.000000107 46 1 0.000000434 0.000000126 -0.000000343 47 1 0.000000440 -0.000000074 -0.000000568 48 1 0.000000527 0.000000190 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000361 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 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= 2.46D-11 DEPred=-6.40D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.79881758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39563 0.60437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 -0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 -0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R17 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 0.00000 -0.00000 0.00000 -0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R31 2.78498 0.00000 0.00000 -0.00000 0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 0.00000 0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 -0.00000 -0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 0.00000 -0.00000 2.62493 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 -0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 -0.00000 -0.00000 1.90967 A4 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 0.00000 -0.00000 0.00000 -0.00000 2.26509 A6 1.78997 0.00000 -0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 -0.00000 -0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 -0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 -0.00000 -0.00000 0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 0.00000 1.96769 A16 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 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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=-6.036019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973647 7.928276 6.666313 2 9 0 -2.012118 10.806878 2.820638 3 9 0 2.347915 9.408338 -0.072986 4 8 0 1.087455 8.426215 4.446915 5 7 0 1.127618 11.186071 5.097251 6 7 0 2.117658 10.906741 5.974726 7 7 0 2.737448 12.579363 4.591086 8 7 0 -0.487016 7.382620 6.488847 9 7 0 3.761073 4.252797 12.000362 10 6 0 3.055631 11.765420 5.631090 11 6 0 1.519816 12.182361 4.282822 12 6 0 -0.105025 10.428595 5.106130 13 6 0 -0.056471 9.192653 4.168624 14 6 0 -1.346582 8.331819 4.367061 15 6 0 -1.353545 7.107236 3.441434 16 6 0 -1.470725 7.876733 5.798019 17 6 0 -2.190362 7.236002 8.031300 18 6 0 -0.870749 7.018995 7.765152 19 6 0 2.981807 4.724022 11.286737 20 6 0 0.123777 6.437851 8.684456 21 6 0 -0.112272 6.381094 10.061844 22 6 0 0.818483 5.818532 10.917106 23 6 0 2.013410 5.306779 10.403157 24 6 0 2.264247 5.366872 9.030221 25 6 0 1.324749 5.928613 8.182381 26 6 0 0.058017 9.654068 2.719147 27 6 0 1.168245 9.311364 1.951939 28 6 0 1.265850 9.754692 0.644579 29 6 0 0.293957 10.539144 0.050134 30 6 0 -0.818774 10.888942 0.804419 31 6 0 -0.913277 10.444067 2.109442 32 1 0 4.001417 11.812045 6.152041 33 1 0 0.892603 12.581572 3.498836 34 1 0 0.947410 8.008154 5.317031 35 1 0 -2.208154 8.960419 4.132014 36 1 0 -2.740287 7.011965 8.932398 37 1 0 -1.024546 6.795699 10.475513 38 1 0 0.629807 5.780356 11.983600 39 1 0 3.192087 4.971428 8.633565 40 1 0 1.514473 5.970972 7.117139 41 1 0 1.950683 8.702569 2.383669 42 1 0 0.410659 10.865264 -0.976103 43 1 0 -1.614028 11.500587 0.395484 44 1 0 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6.319330 9.539101 5.000851 5.934702 18 C 2.540949 6.332377 8.803701 4.101893 5.336262 19 C 8.190421 11.559207 12.303981 8.004871 9.138153 20 C 3.986013 7.618058 9.511223 4.779018 6.035008 21 C 4.702219 8.696668 10.859626 6.095021 7.019424 22 C 6.074579 9.922131 11.662246 6.981097 7.923178 23 C 6.760694 10.195615 11.255409 6.787127 7.968898 24 C 6.291612 9.297305 9.960362 5.634812 7.115002 25 C 4.977281 7.980003 9.017008 4.499781 6.098996 26 C 5.267776 2.371651 3.619395 2.356385 3.024311 27 C 6.426004 3.620209 2.345494 2.648570 3.661852 28 C 7.587517 4.072764 1.343772 4.031679 4.679128 29 C 7.827369 3.614604 2.347897 4.942246 5.156248 30 C 6.911644 2.344343 3.604156 4.792339 4.722831 31 C 5.598161 1.358265 4.058460 3.679462 3.693620 32 H 7.999979 6.947749 6.874798 4.781472 3.124604 33 H 6.828907 3.470863 4.994522 4.266593 2.134850 34 H 4.147485 4.777409 5.742317 0.975443 3.190600 35 H 2.841474 2.273224 6.216141 3.353443 4.124631 36 H 2.455447 7.230851 10.617407 6.063932 6.862376 37 H 4.426254 8.698389 11.378497 6.592657 7.268623 38 H 6.772886 10.779868 12.707297 8.000726 8.768773 39 H 7.115428 9.743015 9.808303 5.821775 7.442401 40 H 4.917063 7.367683 8.012990 3.652487 5.605967 41 H 6.571880 4.508087 2.586707 2.253557 3.769448 42 H 8.859230 4.504276 2.586739 5.984659 6.123935 43 H 7.343927 2.553640 4.504882 5.758808 5.451803 44 H 4.190521 2.293795 6.123857 3.357491 2.075344 45 H 3.522630 3.816732 6.768172 2.733659 2.039459 46 H 4.200980 4.644610 5.473583 2.608430 5.165200 47 H 3.440675 4.394342 6.573727 3.932241 5.958819 48 H 4.593703 3.480175 4.883789 3.354580 5.267660 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403499 0.000000 9 N 9.126011 11.192716 7.630128 0.000000 10 C 1.317273 1.358438 5.700441 9.874451 0.000000 11 C 2.201627 1.317294 5.650790 11.289891 2.085760 12 C 2.433804 3.601489 3.366866 10.030834 3.471661 13 C 3.305592 4.410699 2.974058 10.015585 4.294545 14 C 4.606058 5.896704 2.478267 10.049569 5.724235 15 C 5.736118 6.928354 3.180163 10.371229 6.777470 16 C 4.699858 6.424962 1.299644 8.886714 5.969727 17 C 6.021866 8.041760 2.302618 7.750648 7.334650 18 C 5.220227 7.349250 1.381460 6.858763 6.519143 19 C 8.196965 10.324624 6.490041 1.156965 9.031782 20 C 5.593672 7.829759 2.467054 5.385129 6.804542 21 C 6.492965 8.744635 3.729584 4.826003 7.658861 22 C 7.211439 9.455675 4.874441 3.504826 8.265124 23 C 7.140129 9.337820 5.087540 2.591577 8.097709 24 C 6.328324 8.482326 4.253382 3.507619 7.288470 25 C 5.503108 7.689317 2.874837 4.829183 6.601011 26 C 4.050938 4.386440 4.434768 11.359018 4.682190 27 C 4.430510 4.484117 5.200334 11.544811 4.808406 28 C 5.519353 5.071418 6.546352 12.862768 5.666712 29 C 6.209815 5.545573 7.213223 13.940839 6.346468 30 C 5.946008 5.462881 6.687083 13.797194 6.251078 31 C 4.933665 4.903656 5.360350 12.570270 5.468108 32 H 2.097515 2.150111 6.315004 9.560484 1.080776 33 H 3.230457 2.143937 6.154073 12.242245 3.145044 34 H 3.194346 4.962578 1.954999 8.166169 4.319754 35 H 5.088850 6.145443 3.317594 10.940945 6.150015 36 H 6.893238 8.935798 3.344482 7.700201 8.190643 37 H 6.857929 9.068068 4.065332 5.629713 8.050739 38 H 8.037418 10.262452 5.831540 3.484041 9.058697 39 H 6.591795 8.627225 4.893818 3.489341 7.429118 40 H 5.102034 7.179655 2.528529 5.643155 6.177308 41 H 4.216864 4.530035 4.953496 10.749827 4.598664 42 H 7.157485 6.272613 8.286140 14.944519 7.173643 43 H 6.738403 6.140209 7.440220 14.700182 7.020500 44 H 3.260413 3.963806 4.084827 10.963387 4.120343 45 H 2.509951 4.179082 2.754960 9.207389 3.738197 46 H 5.625040 6.938756 3.005947 9.654501 6.645533 47 H 6.629962 7.919565 3.470372 10.540778 7.734832 48 H 6.094969 6.952545 4.187814 11.337948 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381727 1.552040 0.000000 14 C 4.801042 2.546401 1.563585 0.000000 15 C 5.892456 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230697 4.806028 4.827240 3.916559 4.667303 18 C 6.670965 4.391140 4.280520 3.673819 4.351485 19 C 10.335331 8.959386 8.936853 8.923736 9.274900 20 C 7.370393 5.364961 5.292841 4.938519 5.488154 21 C 8.349581 6.398548 6.529779 6.144867 6.774796 22 C 9.219756 7.474824 7.595541 7.342152 7.890763 23 C 9.218230 7.666764 7.632420 7.541543 7.940001 24 C 8.339236 6.828834 6.607379 6.601064 6.881266 25 C 7.372515 5.635372 5.354622 5.240999 5.571265 26 C 3.312733 2.514789 1.525449 2.537097 3.000093 27 C 3.714733 3.580271 2.535294 3.621695 3.665542 28 C 4.381197 4.715812 3.805695 4.765107 4.657537 29 C 4.703035 5.072919 4.347160 5.118546 5.098350 30 C 4.386481 4.384754 3.844005 4.416999 4.641242 31 C 3.696646 3.103812 2.557418 3.121889 3.619735 32 H 3.128812 4.457660 5.221267 6.625649 7.626156 33 H 1.080463 2.866002 3.582475 4.881410 5.917502 34 H 4.338345 2.647760 1.931231 2.503917 3.102243 35 H 4.929646 2.743646 2.164488 1.092105 2.154425 36 H 8.154754 5.767000 5.886579 4.952447 5.664170 37 H 8.592981 6.547803 6.816114 6.306866 7.048657 38 H 10.053843 8.333409 8.555034 8.272106 8.869211 39 H 8.586210 7.286592 6.950365 7.077768 7.223757 40 H 6.827499 5.151441 4.641211 4.617593 4.798691 41 H 3.987654 3.823205 2.730369 3.865651 3.818622 42 H 5.533649 6.119655 5.429922 6.168926 6.062163 43 H 5.039562 5.061269 4.689257 5.087833 5.352308 44 H 2.734932 1.090096 2.183880 2.822807 4.232998 45 H 3.301403 1.089498 2.177311 2.731747 4.177413 46 H 6.054649 4.216480 2.778103 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884431 4.246135 2.832748 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738906 6.607515 5.701811 0.000000 20 C 3.597824 2.533554 1.473747 4.228169 0.000000 21 C 4.718319 3.028602 2.501399 3.717470 1.398620 22 C 5.973417 4.403436 3.772191 2.452458 2.418863 23 C 6.320693 5.198010 4.267215 1.434613 2.793559 24 C 5.540446 4.933055 3.762725 2.453573 2.418297 25 C 4.158729 3.753412 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767875 10.308128 6.777410 27 C 4.880027 7.248863 6.573120 10.557991 7.394239 28 C 6.129724 8.535389 7.921595 11.895700 8.771852 29 C 6.575767 8.987859 8.559760 12.934506 9.560391 30 C 5.868090 8.212980 7.964358 12.740865 9.099208 31 C 4.528527 6.855001 6.612109 11.494058 7.768916 32 H 6.749545 7.925272 7.022355 8.811628 7.094447 33 H 5.745178 7.656568 7.228633 11.258653 8.076327 34 H 2.469007 4.220082 3.205844 7.110674 3.805755 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490550 1.079160 2.204015 6.596966 2.931543 37 H 4.821479 2.743569 2.723889 4.582663 2.157449 38 H 6.860645 5.068820 4.645556 2.670836 3.401870 39 H 6.182470 5.870416 4.631772 2.672967 3.401105 40 H 3.779340 4.020174 2.684690 4.592766 2.146740 41 H 4.903654 7.155056 6.305178 9.805952 6.940206 42 H 7.639349 10.053367 9.635629 13.953599 10.630649 43 H 6.506937 8.764961 8.657317 13.625819 9.867032 44 H 3.398061 5.168807 5.020379 9.876387 6.133996 45 H 2.560505 3.945791 3.543688 8.122123 4.482034 46 H 2.769921 4.798392 4.201925 8.595218 5.103482 47 H 2.685973 4.466553 4.389349 9.435895 5.581493 48 H 3.436685 5.699904 5.408052 10.257124 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419621 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040929 9.082740 9.042483 7.942112 6.732796 27 C 8.717612 9.627898 9.390106 8.176937 7.091256 28 C 10.097785 11.009918 10.750471 9.516761 8.453450 29 C 10.848444 11.859611 11.726860 10.548762 9.404944 30 C 10.320840 11.430490 11.459388 10.376034 9.145156 31 C 8.966050 10.097996 10.185428 9.152691 7.891684 32 H 7.855204 8.292112 8.021387 7.269246 6.775073 33 H 9.084535 10.038672 10.092000 9.193993 8.147650 34 H 5.126743 6.014308 5.856830 4.743227 3.560492 35 H 6.797684 8.066564 8.396304 7.543764 6.170796 36 H 2.929182 4.245962 5.260078 5.268895 4.273253 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282476 9.078496 8.709048 7.443242 6.458459 42 H 11.925498 12.926107 12.765310 11.566962 10.444325 43 H 11.040968 12.202761 12.315644 11.279280 10.015941 44 H 7.088961 8.242591 8.555220 7.784543 6.554320 45 H 5.413293 6.510778 6.810484 6.097323 4.912070 46 H 6.457255 7.444842 7.323641 6.168265 4.937954 47 H 6.777344 7.933149 8.086320 7.122082 5.809976 48 H 7.837640 8.941640 8.944150 7.835787 6.553207 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714711 2.388976 1.382002 32 H 5.656150 5.649879 6.484456 7.252504 7.258335 33 H 3.142408 3.628102 4.034519 4.052583 3.612988 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034348 4.986159 5.041297 4.089311 36 H 7.308604 8.324101 9.605187 10.027075 9.207996 37 H 8.336871 9.153590 10.518974 11.155284 10.503668 38 H 10.057965 10.648575 12.032177 12.851711 12.376191 39 H 8.168834 8.220408 9.508622 10.633621 10.601863 40 H 5.918513 6.160957 7.501493 8.502965 8.335521 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728198 3.972046 4.902328 4.955994 4.024022 45 H 3.460243 4.489879 5.708541 6.125554 5.417830 46 H 3.319328 3.650754 4.733167 5.439836 5.223304 47 H 4.010574 4.727224 5.639675 5.964328 5.413313 48 H 2.673697 3.195870 3.932199 4.244265 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509086 0.000000 33 H 3.124187 4.158894 0.000000 34 H 4.436717 4.949120 4.921888 0.000000 35 H 2.822891 7.125381 4.809195 3.502664 0.000000 36 H 7.853026 8.730506 8.587316 5.259503 5.208006 37 H 9.127657 8.313630 9.264222 5.654078 6.806388 38 H 11.028613 9.041908 10.877354 7.036128 8.933881 39 H 9.453464 7.321682 9.464003 5.025901 8.083230 40 H 7.139999 6.421405 7.561671 2.777060 5.630783 41 H 3.363077 5.298583 4.172504 3.177009 4.518752 42 H 3.383904 8.037437 4.816955 6.932151 6.048097 43 H 2.131886 8.047869 4.133100 6.555889 4.557093 44 H 2.787652 5.156053 2.701673 3.637421 2.575939 45 H 4.093569 4.586329 3.795190 2.552123 3.022845 46 H 4.244910 7.387750 6.231210 2.675525 3.059591 47 H 4.434741 8.578289 6.847063 3.910615 2.518632 48 H 3.076736 7.890719 5.746377 3.774063 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317702 0.000000 38 H 4.710013 2.458075 0.000000 39 H 6.280617 4.949822 4.294459 0.000000 40 H 4.741499 4.290160 4.949890 2.472453 0.000000 41 H 8.230990 8.829841 10.121399 7.384017 5.482486 42 H 11.088497 12.237675 13.923298 11.611174 9.522241 43 H 9.710565 11.139589 13.116412 11.558315 9.249044 44 H 6.064588 7.097596 9.047582 8.299423 6.114756 45 H 4.854288 5.511663 7.327058 6.669218 4.602820 46 H 5.806699 6.889492 8.470142 6.394115 4.056568 47 H 5.354181 6.961418 8.863238 7.540318 5.150478 48 H 6.693274 8.112032 9.929972 8.103326 5.716676 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954647 4.498829 0.000000 45 H 4.572739 7.183111 6.061512 1.771511 0.000000 46 H 3.491729 6.394763 6.057131 4.763914 4.402879 47 H 4.895606 6.878810 5.992310 4.923308 4.823437 48 H 3.557416 5.140402 4.555962 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987943135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000004 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 3.66D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3155 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2838 2411. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 2 cycles NFock= 2 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 -0.000000017 -0.000000562 -0.000000529 2 9 0.000000123 0.000000044 -0.000000055 3 9 0.000000609 0.000000859 0.000000388 4 8 0.000000063 0.000000227 0.000000086 5 7 -0.000000177 0.000000117 0.000000413 6 7 -0.000000429 0.000000219 0.000000630 7 7 -0.000000441 0.000000458 0.000000869 8 7 0.000000082 -0.000000168 -0.000000221 9 7 -0.000000334 -0.000000389 0.000000024 10 6 -0.000000348 0.000000115 0.000000583 11 6 -0.000000112 0.000000278 0.000000463 12 6 -0.000000210 0.000000004 0.000000217 13 6 0.000000190 0.000000099 -0.000000028 14 6 0.000000147 -0.000000093 -0.000000224 15 6 0.000000491 0.000000055 -0.000000383 16 6 -0.000000065 -0.000000194 -0.000000364 17 6 -0.000000250 -0.000000600 -0.000000456 18 6 -0.000000173 -0.000000382 -0.000000340 19 6 -0.000000579 -0.000000257 -0.000000283 20 6 -0.000000192 -0.000000410 -0.000000236 21 6 -0.000000369 -0.000000586 -0.000000279 22 6 -0.000000262 -0.000000658 -0.000000282 23 6 -0.000000278 -0.000000386 -0.000000102 24 6 -0.000000108 -0.000000202 0.000000072 25 6 -0.000000074 -0.000000218 -0.000000144 26 6 0.000000235 0.000000289 0.000000083 27 6 0.000000349 0.000000500 0.000000198 28 6 0.000000557 0.000000619 0.000000229 29 6 0.000000487 0.000000629 0.000000254 30 6 0.000000360 0.000000413 0.000000106 31 6 0.000000213 0.000000234 0.000000095 32 1 -0.000000461 0.000000319 0.000000864 33 1 -0.000000187 0.000000252 0.000000537 34 1 0.000000063 0.000000068 0.000000025 35 1 0.000000145 -0.000000130 -0.000000305 36 1 -0.000000290 -0.000000750 -0.000000573 37 1 -0.000000500 -0.000000718 -0.000000402 38 1 -0.000000570 -0.000000714 -0.000000318 39 1 -0.000000071 -0.000000017 -0.000000017 40 1 0.000000044 -0.000000039 -0.000000166 41 1 0.000000388 0.000000514 0.000000227 42 1 0.000000603 0.000000744 0.000000269 43 1 0.000000360 0.000000368 0.000000076 44 1 -0.000000188 -0.000000050 0.000000132 45 1 -0.000000241 -0.000000141 0.000000114 46 1 0.000000446 0.000000125 -0.000000343 47 1 0.000000446 -0.000000074 -0.000000565 48 1 0.000000525 0.000000188 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000047 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 2.32D-11 DEPred=-6.04D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.30279933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. 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 3.28147 -0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 -0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 -0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 -0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 -0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 -0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 -0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 -0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 -0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 -0.00000 0.00000 -0.00000 -0.00000 2.71102 R33 2.64301 -0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 -0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64149 -0.00000 0.00000 -0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 0.00000 -0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 -0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 -0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 -0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 -0.00000 0.00000 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0.01309 0.00000 0.00000 0.00000 0.00000 0.01309 D103 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D104 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D105 -0.01407 0.00000 0.00000 -0.00000 -0.00000 -0.01407 D106 3.12418 -0.00000 0.00000 -0.00000 -0.00000 3.12418 D107 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D108 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D109 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D110 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D111 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D112 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D113 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D114 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D115 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D117 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D120 0.00134 -0.00000 0.00000 0.00000 0.00000 0.00134 D121 3.13851 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 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 0.000028 0.000004 NO Predicted change in Energy=-1.052489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973661 7.928245 6.666303 2 9 0 -2.012114 10.806894 2.820645 3 9 0 2.347904 9.408329 -0.072989 4 8 0 1.087446 8.426204 4.446910 5 7 0 1.127630 11.186055 5.097257 6 7 0 2.117665 10.906715 5.974734 7 7 0 2.737478 12.579324 4.591088 8 7 0 -0.487021 7.382625 6.488846 9 7 0 3.761093 4.252852 12.000369 10 6 0 3.055650 11.765379 5.631095 11 6 0 1.519841 12.182335 4.282824 12 6 0 -0.105021 10.428590 5.106133 13 6 0 -0.056477 9.192650 4.168623 14 6 0 -1.346591 8.331823 4.367060 15 6 0 -1.353566 7.107245 3.441427 16 6 0 -1.470733 7.876729 5.798016 17 6 0 -2.190374 7.235974 8.031290 18 6 0 -0.870756 7.018987 7.765148 19 6 0 2.981822 4.724064 11.286742 20 6 0 0.123775 6.437854 8.684454 21 6 0 -0.112289 6.381068 10.061838 22 6 0 0.818472 5.818519 10.917102 23 6 0 2.013418 5.306807 10.403160 24 6 0 2.264270 5.366929 9.030227 25 6 0 1.324767 5.928656 8.182385 26 6 0 0.058012 9.654069 2.719148 27 6 0 1.168237 9.311358 1.951937 28 6 0 1.265843 9.754690 0.644578 29 6 0 0.293956 10.539151 0.050137 30 6 0 -0.818772 10.888956 0.804425 31 6 0 -0.913277 10.444077 2.109446 32 1 0 4.001436 11.811995 6.152048 33 1 0 0.892636 12.581552 3.498836 34 1 0 0.947402 8.008147 5.317027 35 1 0 -2.208161 8.960431 4.132021 36 1 0 -2.740300 7.011926 8.932383 37 1 0 -1.024580 6.795641 10.475504 38 1 0 0.629784 5.780321 11.983593 39 1 0 3.192126 4.971517 8.633576 40 1 0 1.514503 5.971037 7.117147 41 1 0 1.950670 8.702557 2.383664 42 1 0 0.410659 10.865274 -0.976099 43 1 0 -1.614022 11.500608 0.395493 44 1 0 -0.926963 11.085919 4.822166 45 1 0 -0.255354 10.104985 6.135544 46 1 0 -0.463378 6.500803 3.615236 47 1 0 -2.237254 6.493076 3.627213 48 1 0 -1.365188 7.414067 2.394253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899008 0.000000 3 F 8.713654 5.416536 0.000000 4 O 4.654704 4.233166 4.794038 0.000000 5 N 5.467707 3.896758 5.601859 2.835725 0.000000 6 N 5.938952 5.197434 6.234832 3.090069 1.352097 7 N 7.652199 5.369786 5.653370 4.471218 2.188382 8 N 2.551974 5.244734 7.429533 2.781638 4.360011 9 N 9.344394 12.670941 13.203864 9.034379 10.131998 10 C 7.221347 5.873633 6.212340 4.052926 2.082753 11 C 6.630975 4.062576 5.230097 3.784496 1.345253 12 C 4.112779 3.000597 5.820746 2.422004 1.446810 13 C 4.043153 2.871820 4.880455 1.404793 2.497625 14 C 2.845478 2.993376 5.875559 2.437175 3.847284 15 C 3.701159 3.808735 5.598838 2.951134 5.053196 16 C 1.736482 4.212327 7.169134 2.944774 4.265465 17 C 1.719293 6.319341 9.539100 5.000854 5.934714 18 C 2.540949 6.332381 8.803699 4.101893 5.336257 19 C 8.190422 11.559197 12.303970 8.004862 9.138111 20 C 3.986014 7.618057 9.511218 4.779014 6.034990 21 C 4.702219 8.696675 10.859630 6.095028 7.019427 22 C 6.074579 9.922133 11.662247 6.981100 7.923169 23 C 6.760695 10.195607 11.255401 6.787119 7.968863 24 C 6.291614 9.297290 9.960344 5.634792 7.114944 25 C 4.977283 7.979990 9.016991 4.499760 6.098944 26 C 5.267783 2.371652 3.619395 2.356384 3.024313 27 C 6.426007 3.620209 2.345494 2.648568 3.661854 28 C 7.587520 4.072764 1.343772 4.031677 4.679130 29 C 7.827375 3.614604 2.347897 4.942245 5.156250 30 C 6.911655 2.344343 3.604156 4.792338 4.722833 31 C 5.598173 1.358265 4.058460 3.679462 3.693622 32 H 7.999997 6.947753 6.874799 4.781465 3.124604 33 H 6.828936 3.470868 4.994505 4.266580 2.134850 34 H 4.147489 4.777410 5.742316 0.975443 3.190592 35 H 2.841476 2.273229 6.216144 3.353443 4.124631 36 H 2.455447 7.230863 10.617405 6.063934 6.862392 37 H 4.426254 8.698405 11.378510 6.592673 7.268650 38 H 6.772885 10.779874 12.707303 8.000735 8.768776 39 H 7.115430 9.742993 9.808276 5.821745 7.442323 40 H 4.917067 7.367664 8.012963 3.652450 5.605893 41 H 6.571879 4.508087 2.586707 2.253555 3.769449 42 H 8.859237 4.504276 2.586739 5.984658 6.123937 43 H 7.343940 2.553640 4.504883 5.758808 5.451806 44 H 4.190551 2.293795 6.123856 3.357491 2.075344 45 H 3.522655 3.816731 6.768173 2.733661 2.039459 46 H 4.200966 4.644607 5.473574 2.608429 5.165198 47 H 3.440650 4.394345 6.573726 3.932241 5.958819 48 H 4.593689 3.480172 4.883790 3.354584 5.267662 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412245 6.403480 0.000000 9 N 9.125953 11.192648 7.630127 0.000000 10 C 1.317273 1.358438 5.700420 9.874379 0.000000 11 C 2.201627 1.317294 5.650774 11.289837 2.085760 12 C 2.433804 3.601489 3.366856 10.030806 3.471661 13 C 3.305593 4.410693 2.974053 10.015572 4.294542 14 C 4.606056 5.896700 2.478268 10.049570 5.724231 15 C 5.736119 6.928348 3.180172 10.371248 6.777466 16 C 4.699856 6.424960 1.299644 8.886714 5.969724 17 C 6.021873 8.041772 2.302618 7.750650 7.334658 18 C 5.220217 7.349241 1.381460 6.858763 6.519132 19 C 8.196912 10.324562 6.490041 1.156965 9.031717 20 C 5.593647 7.829734 2.467054 5.385129 6.804514 21 C 6.492964 8.744635 3.729586 4.826003 7.658859 22 C 7.211424 9.455660 4.874443 3.504826 8.265106 23 C 7.140083 9.337769 5.087541 2.591576 8.097654 24 C 6.328251 8.482247 4.253381 3.507619 7.288385 25 C 5.503042 7.689248 2.874835 4.829183 6.600937 26 C 4.050943 4.386435 4.434765 11.359006 4.682190 27 C 4.430516 4.484109 5.200330 11.544799 4.808404 28 C 5.519359 5.071411 6.546349 12.862756 5.666713 29 C 6.209821 5.545570 7.213221 13.940827 6.346470 30 C 5.946013 5.462881 6.687081 13.797181 6.251080 31 C 4.933670 4.903656 5.360348 12.570257 5.468111 32 H 2.097514 2.150111 6.314982 9.560401 1.080776 33 H 3.230457 2.143937 6.154060 12.242196 3.145044 34 H 3.194336 4.962561 1.954996 8.166159 4.319738 35 H 5.088849 6.145443 3.317592 10.940941 6.150013 36 H 6.893249 8.935816 3.344482 7.700204 8.190656 37 H 6.857955 9.068098 4.065336 5.629712 8.050768 38 H 8.037418 10.262453 5.831542 3.484041 9.058696 39 H 6.591698 8.627116 4.893816 3.489341 7.429003 40 H 5.101943 7.179561 2.528526 5.643154 6.177207 41 H 4.216869 4.530023 4.953492 10.749815 4.598660 42 H 7.157491 6.272610 8.286138 14.944507 7.173646 43 H 6.738407 6.140212 7.440220 14.700170 7.020504 44 H 3.260412 3.963809 4.084820 10.963361 4.120344 45 H 2.509950 4.179083 2.754948 9.207361 3.738198 46 H 5.625039 6.938744 3.005961 9.654527 6.645525 47 H 6.629961 7.919559 3.470382 10.540802 7.734827 48 H 6.094973 6.952541 4.187823 11.337968 6.996776 11 12 13 14 15 11 C 0.000000 12 C 2.528564 0.000000 13 C 3.381721 1.552040 0.000000 14 C 4.801039 2.546401 1.563584 0.000000 15 C 5.892450 3.919368 2.561283 1.535069 0.000000 16 C 5.456885 2.975881 2.527190 1.506704 2.481803 17 C 7.230711 4.806042 4.827245 3.916559 4.667297 18 C 6.670959 4.391139 4.280520 3.673820 4.351489 19 C 10.335283 8.959360 8.936842 8.923737 9.274918 20 C 7.370374 5.364951 5.292836 4.938520 5.488164 21 C 8.349584 6.398554 6.529784 6.144871 6.774802 22 C 9.219746 7.474821 7.595542 7.342155 7.890772 23 C 9.218189 7.666742 7.632410 7.541544 7.940018 24 C 8.339171 6.828797 6.607360 6.601064 6.881288 25 C 7.372457 5.635337 5.354603 5.240999 5.571285 26 C 3.312728 2.514789 1.525449 2.537097 3.000091 27 C 3.714724 3.580272 2.535293 3.621694 3.665540 28 C 4.381188 4.715812 3.805695 4.765106 4.657535 29 C 4.703030 5.072919 4.347160 5.118547 5.098348 30 C 4.386480 4.384755 3.844005 4.417000 4.641241 31 C 3.696645 3.103813 2.557418 3.121891 3.619734 32 H 3.128812 4.457660 5.221264 6.625645 7.626151 33 H 1.080463 2.866002 3.582469 4.881408 5.917495 34 H 4.338330 2.647756 1.931231 2.503919 3.102250 35 H 4.929646 2.743645 2.164488 1.092105 2.154426 36 H 8.154774 5.767016 5.886584 4.952446 5.664161 37 H 8.593011 6.547827 6.816129 6.306871 7.048657 38 H 10.053847 8.333414 8.555039 8.272109 8.869217 39 H 8.586122 7.286541 6.950337 7.077766 7.223784 40 H 6.827419 5.151389 4.641181 4.617591 4.798719 41 H 3.987642 3.823205 2.730368 3.865649 3.818620 42 H 5.533644 6.119655 5.429922 6.168927 6.062162 43 H 5.039563 5.061269 4.689257 5.087835 5.352307 44 H 2.734935 1.090096 2.183880 2.822810 4.232999 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054638 4.216480 2.778101 2.167473 1.091062 47 H 6.849326 4.714011 3.512352 2.172935 1.092074 48 H 5.884427 4.246136 2.832750 2.175912 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738906 6.607516 5.701811 0.000000 20 C 3.597824 2.533555 1.473747 4.228169 0.000000 21 C 4.718320 3.028601 2.501399 3.717469 1.398620 22 C 5.973419 4.403435 3.772191 2.452458 2.418863 23 C 6.320693 5.198011 4.267215 1.434612 2.793559 24 C 5.540445 4.933057 3.762726 2.453572 2.418297 25 C 4.158729 3.753415 2.486610 3.719396 1.397762 26 C 3.869810 6.254700 5.767875 10.308117 6.777406 27 C 4.880025 7.248863 6.573118 10.557980 7.394235 28 C 6.129723 8.535389 7.921593 11.895690 8.771848 29 C 6.575769 8.987863 8.559761 12.934495 9.560388 30 C 5.868093 8.212986 7.964360 12.740855 9.099206 31 C 4.528530 6.855008 6.612111 11.494047 7.768914 32 H 6.749540 7.925278 7.022341 8.811553 7.094415 33 H 5.745181 7.656585 7.228630 11.258610 8.076311 34 H 2.469008 4.220084 3.205843 7.110666 3.805751 35 H 2.119846 4.263610 4.330989 9.801671 5.703153 36 H 3.490550 1.079160 2.204016 6.596969 2.931544 37 H 4.821483 2.743566 2.723890 4.582662 2.157450 38 H 6.860646 5.068818 4.645556 2.670835 3.401870 39 H 6.182469 5.870419 4.631772 2.672967 3.401105 40 H 3.779339 4.020179 2.684691 4.592765 2.146741 41 H 4.903651 7.155053 6.305174 9.805941 6.940200 42 H 7.639351 10.053370 9.635629 13.953588 10.630646 43 H 6.506941 8.764969 8.657320 13.625808 9.867030 44 H 3.398068 5.168826 5.020382 9.876363 6.133989 45 H 2.560507 3.945806 3.543687 8.122098 4.482023 46 H 2.769921 4.798387 4.201932 8.595243 5.103496 47 H 2.685970 4.466540 4.389351 9.435917 5.581504 48 H 3.436685 5.699898 5.408056 10.257143 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040935 9.082742 9.042474 7.942094 6.732780 27 C 8.717616 9.627899 9.390097 8.176919 7.091238 28 C 10.097789 11.009920 10.750462 9.516744 8.453433 29 C 10.848449 11.859613 11.726852 10.548746 9.404929 30 C 10.320846 11.430491 11.459380 10.376018 9.145142 31 C 8.966056 10.097997 10.185420 9.152675 7.891670 32 H 7.855199 8.292090 8.021323 7.269150 6.774991 33 H 9.084540 10.038665 10.091965 9.193936 8.147600 34 H 5.126749 6.014311 5.856823 4.743209 3.560472 35 H 6.797685 8.066563 8.396302 7.543760 6.170793 36 H 2.929179 4.245961 5.260081 5.268900 4.273259 37 H 1.084096 2.132279 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867064 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141722 1.082834 41 H 8.282479 9.078497 8.709039 7.443223 6.458440 42 H 11.925504 12.926109 12.765302 11.566946 10.444311 43 H 11.040974 12.202763 12.315636 11.279264 10.015928 44 H 7.088968 8.242590 8.555201 7.784510 6.554290 45 H 5.413300 6.510776 6.810462 6.097284 4.912033 46 H 6.457265 7.444856 7.323664 6.168294 4.937981 47 H 6.777345 7.933156 8.086340 7.122112 5.810004 48 H 7.837646 8.941650 8.944167 7.835808 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374987 2.714711 2.388976 1.382002 32 H 5.656151 5.649879 6.484458 7.252507 7.258338 33 H 3.142398 3.628087 4.034503 4.052572 3.612983 34 H 3.201414 3.615378 4.998359 5.879890 5.637553 35 H 2.759145 4.034349 4.986161 5.041301 4.089316 36 H 7.308609 8.324102 9.605189 10.027080 9.208004 37 H 8.336886 9.153604 10.518988 11.155298 10.503683 38 H 10.057971 10.648581 12.032183 12.851717 12.376197 39 H 8.168808 8.220380 9.508596 10.633596 10.601839 40 H 5.918487 6.160928 7.501467 8.502942 8.335499 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902327 4.955993 4.024021 45 H 3.460244 4.489880 5.708542 6.125555 5.417830 46 H 3.319323 3.650746 4.733159 5.439829 5.223298 47 H 4.010574 4.727223 5.639674 5.964329 5.413316 48 H 2.673698 3.195872 3.932200 4.244265 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509089 0.000000 33 H 3.124183 4.158893 0.000000 34 H 4.436717 4.949105 4.921874 0.000000 35 H 2.822895 7.125379 4.809197 3.502665 0.000000 36 H 7.853034 8.730517 8.587339 5.259506 5.208006 37 H 9.127672 8.313658 9.264253 5.654093 6.806391 38 H 11.028619 9.041905 10.877359 7.036135 8.933880 39 H 9.453440 7.321551 9.463924 5.025874 8.083225 40 H 7.139977 6.421296 7.561601 2.777022 5.630779 41 H 3.363077 5.298582 4.172487 3.177007 4.518753 42 H 3.383904 8.037441 4.816945 6.932151 6.048102 43 H 2.131886 8.047873 4.133099 6.555889 4.557098 44 H 2.787651 5.156054 2.701678 3.637418 2.575941 45 H 4.093569 4.586329 3.795193 2.552121 3.022840 46 H 4.244905 7.387742 6.231197 2.675533 3.059591 47 H 4.434743 8.578283 6.847060 3.910620 2.518634 48 H 3.076735 7.890719 5.746370 3.774071 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317692 0.000000 38 H 4.710011 2.458074 0.000000 39 H 6.280624 4.949822 4.294459 0.000000 40 H 4.741507 4.290160 4.949889 2.472452 0.000000 41 H 8.230988 8.829853 10.121405 7.383988 5.482454 42 H 11.088501 12.237689 13.923304 11.611150 9.522219 43 H 9.710575 11.139604 13.116418 11.558292 9.249025 44 H 6.064610 7.097622 9.047589 8.299377 6.114713 45 H 4.854306 5.511689 7.327064 6.669167 4.602768 46 H 5.806692 6.889495 8.470153 6.394150 4.056604 47 H 5.354166 6.961408 8.863239 7.540356 5.150518 48 H 6.693266 8.112033 9.929979 8.103352 5.716702 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183111 6.061512 1.771511 0.000000 46 H 3.491721 6.394756 6.057126 4.763914 4.402880 47 H 4.895603 6.878811 5.992313 4.923310 4.823436 48 H 3.557419 5.140402 4.555961 4.423721 4.740257 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724190 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4995625901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000010 -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 3.66D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3005 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2612 2494. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000095 -0.000000432 -0.000000512 2 9 0.000000125 -0.000000004 0.000000045 3 9 0.000000530 0.000000898 0.000000449 4 8 -0.000000044 0.000000273 0.000000128 5 7 -0.000000054 -0.000000146 0.000000394 6 7 -0.000000490 0.000000146 0.000000263 7 7 -0.000000381 0.000000304 0.000000620 8 7 0.000000165 -0.000000347 -0.000000018 9 7 -0.000000430 -0.000000416 -0.000000018 10 6 -0.000000433 0.000000322 0.000000960 11 6 -0.000000103 0.000000579 0.000000684 12 6 -0.000000274 0.000000059 0.000000270 13 6 0.000000477 0.000000048 -0.000000086 14 6 0.000000059 -0.000000273 -0.000000275 15 6 0.000000629 0.000000068 -0.000000433 16 6 -0.000000237 -0.000000077 -0.000000372 17 6 -0.000000190 -0.000000655 -0.000000392 18 6 -0.000000150 -0.000000297 -0.000000498 19 6 -0.000000191 -0.000000384 0.000000001 20 6 -0.000000173 -0.000000424 -0.000000186 21 6 -0.000000387 -0.000000444 -0.000000402 22 6 -0.000000432 -0.000000577 -0.000000180 23 6 -0.000000412 -0.000000356 -0.000000182 24 6 -0.000000052 -0.000000225 -0.000000177 25 6 -0.000000252 -0.000000219 -0.000000157 26 6 0.000000113 0.000000351 0.000000094 27 6 0.000000311 0.000000574 0.000000176 28 6 0.000000700 0.000000573 0.000000118 29 6 0.000000428 0.000000638 0.000000327 30 6 0.000000352 0.000000413 0.000000046 31 6 0.000000298 0.000000147 0.000000116 32 1 -0.000000444 0.000000330 0.000000865 33 1 -0.000000228 0.000000200 0.000000531 34 1 0.000000039 0.000000063 0.000000090 35 1 0.000000141 -0.000000136 -0.000000342 36 1 -0.000000284 -0.000000778 -0.000000562 37 1 -0.000000495 -0.000000687 -0.000000425 38 1 -0.000000543 -0.000000717 -0.000000275 39 1 -0.000000058 -0.000000075 -0.000000007 40 1 0.000000022 -0.000000051 -0.000000158 41 1 0.000000388 0.000000526 0.000000214 42 1 0.000000606 0.000000741 0.000000250 43 1 0.000000367 0.000000352 0.000000057 44 1 -0.000000203 -0.000000044 0.000000100 45 1 -0.000000221 -0.000000118 0.000000085 46 1 0.000000391 0.000000135 -0.000000353 47 1 0.000000404 -0.000000076 -0.000000559 48 1 0.000000523 0.000000217 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000960 RMS 0.000000371 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 0.000000072 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= -2.41D-11 DEPred=-1.05D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-9.28543909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 -0.00000 0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 0.00000 0.00000 2.56675 R4 2.53936 -0.00000 0.00000 -0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 0.00000 -0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R12 2.48933 -0.00000 0.00000 -0.00000 -0.00000 2.48932 R13 2.45597 0.00000 0.00000 0.00000 0.00000 2.45597 R14 2.61058 -0.00000 0.00000 -0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 0.00000 0.00000 0.00000 0.00000 2.95475 R22 2.88268 -0.00000 0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 R24 2.84726 0.00000 0.00000 -0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R31 2.78498 -0.00000 0.00000 -0.00000 -0.00000 2.78498 R32 2.71102 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 -0.00000 0.00000 -0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 0.00000 -0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R37 2.64149 0.00000 0.00000 -0.00000 -0.00000 2.64148 R38 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 0.00000 -0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 -0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 0.00000 0.00000 0.00000 0.00000 2.61391 R48 2.62493 -0.00000 0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61160 0.00000 0.00000 0.00000 0.00000 2.61160 R51 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.56152 0.00000 0.00000 0.00000 0.00000 1.56152 A2 1.86882 -0.00000 0.00000 0.00000 0.00000 1.86882 A3 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A4 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A5 2.26509 0.00000 0.00000 0.00000 0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 -0.00000 0.00000 -0.00000 -0.00000 1.78758 A8 1.96158 -0.00000 0.00000 -0.00000 -0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 -0.00000 -0.00000 1.92945 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20810 0.00000 0.00000 0.00000 0.00000 2.20810 A15 1.96769 0.00000 0.00000 -0.00000 -0.00000 1.96769 A16 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A17 1.85340 -0.00000 0.00000 -0.00000 -0.00000 1.85340 A18 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A19 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A20 1.89779 0.00000 0.00000 0.00000 0.00000 1.89779 A21 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A22 1.92449 0.00000 0.00000 -0.00000 -0.00000 1.92449 A23 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A24 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A26 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A27 1.94595 0.00000 0.00000 -0.00000 -0.00000 1.94595 A28 1.93350 -0.00000 0.00000 -0.00000 -0.00000 1.93350 A29 1.88254 -0.00000 0.00000 -0.00000 -0.00000 1.88254 A30 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A31 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A32 1.88941 0.00000 0.00000 0.00000 0.00000 1.88941 A33 1.92158 0.00000 0.00000 0.00000 0.00000 1.92159 A34 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A35 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A36 1.89707 -0.00000 0.00000 0.00000 0.00000 1.89707 A37 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A38 1.88889 0.00000 0.00000 0.00000 0.00000 1.88889 A39 1.98296 -0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 0.00000 0.00000 0.00000 0.00000 2.13796 A41 2.16193 0.00000 0.00000 -0.00000 -0.00000 2.16192 A42 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A43 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A44 2.24350 -0.00000 0.00000 -0.00000 -0.00000 2.24350 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08593 0.00000 0.00000 0.00000 0.00000 2.08593 A47 2.20692 -0.00000 0.00000 -0.00000 -0.00000 2.20691 A48 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A49 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09372 A50 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 A51 2.10800 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A52 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A53 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A54 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A55 2.10079 0.00000 0.00000 0.00000 0.00000 2.10079 A56 2.09182 -0.00000 0.00000 -0.00000 -0.00000 2.09182 A57 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A58 2.09622 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12350 A78 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A79 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 A81 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A82 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 A83 2.15120 0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A85 3.14346 0.00000 0.00000 0.00000 0.00000 3.14347 D1 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D2 3.11402 0.00000 0.00000 0.00000 0.00000 3.11402 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11261 0.00000 0.00000 0.00001 0.00001 -3.11260 D5 1.22822 -0.00000 0.00000 0.00001 0.00001 1.22823 D6 -0.88295 0.00000 0.00000 0.00001 0.00001 -0.88294 D7 -2.97947 0.00000 0.00000 0.00001 0.00001 -2.97946 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.11344 0.00000 0.00000 0.00002 0.00002 3.11345 D10 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D11 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0.00134 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.603332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973641 7.928265 6.666305 2 9 0 -2.012124 10.806866 2.820639 3 9 0 2.347921 9.408365 -0.072985 4 8 0 1.087461 8.426221 4.446916 5 7 0 1.127607 11.186073 5.097257 6 7 0 2.117636 10.906754 5.974746 7 7 0 2.737431 12.579380 4.591112 8 7 0 -0.487008 7.382612 6.488840 9 7 0 3.761064 4.252788 12.000365 10 6 0 3.055606 11.765440 5.631122 11 6 0 1.519807 12.182367 4.282833 12 6 0 -0.105034 10.428593 5.106128 13 6 0 -0.056469 9.192652 4.168621 14 6 0 -1.346574 8.331808 4.367053 15 6 0 -1.353524 7.107227 3.441424 16 6 0 -1.470719 7.876722 5.798011 17 6 0 -2.190356 7.235994 8.031294 18 6 0 -0.870742 7.018990 7.765146 19 6 0 2.981801 4.724014 11.286738 20 6 0 0.123782 6.437848 8.684452 21 6 0 -0.112230 6.381179 10.061849 22 6 0 0.818523 5.818614 10.917113 23 6 0 2.013407 5.306773 10.403156 24 6 0 2.264207 5.366779 9.030209 25 6 0 1.324712 5.928522 8.182367 26 6 0 0.058018 9.654071 2.719146 27 6 0 1.168250 9.311377 1.951938 28 6 0 1.265853 9.754709 0.644579 29 6 0 0.293955 10.539156 0.050136 30 6 0 -0.818779 10.888944 0.804421 31 6 0 -0.913281 10.444064 2.109442 32 1 0 4.001385 11.812074 6.152087 33 1 0 0.892601 12.581569 3.498836 34 1 0 0.947415 8.008157 5.317031 35 1 0 -2.208150 8.960402 4.132002 36 1 0 -2.740279 7.011952 8.932391 37 1 0 -1.024470 6.795858 10.475521 38 1 0 0.629878 5.780507 11.983615 39 1 0 3.192015 4.971265 8.633547 40 1 0 1.514405 5.970816 7.117117 41 1 0 1.950691 8.702586 2.383666 42 1 0 0.410655 10.865280 -0.976101 43 1 0 -1.614038 11.500584 0.395486 44 1 0 -0.926983 11.085912 4.822155 45 1 0 -0.255367 10.104990 6.135539 46 1 0 -0.463335 6.500792 3.615247 47 1 0 -2.237211 6.493052 3.627200 48 1 0 -1.365134 7.414047 2.394249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898979 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654696 4.233164 4.794045 0.000000 5 N 5.467674 3.896755 5.601858 2.835725 0.000000 6 N 5.938918 5.197430 6.234842 3.090075 1.352096 7 N 7.652165 5.369791 5.653394 4.471232 2.188382 8 N 2.551974 5.244730 7.429539 2.781641 4.360024 9 N 9.344388 12.670952 13.203891 9.034395 10.132051 10 C 7.221311 5.873634 6.212364 4.052940 2.082753 11 C 6.630942 4.062579 5.230106 3.784505 1.345254 12 C 4.112748 3.000590 5.820745 2.422003 1.446810 13 C 4.043141 2.871816 4.880455 1.404792 2.497625 14 C 2.845479 2.993370 5.875560 2.437175 3.847285 15 C 3.701181 3.808734 5.598840 2.951130 5.053196 16 C 1.736481 4.212315 7.169137 2.944774 4.265461 17 C 1.719293 6.319321 9.539104 5.000850 5.934694 18 C 2.540947 6.332369 8.803704 4.101891 5.336255 19 C 8.190416 11.559204 12.303994 8.004876 9.138158 20 C 3.986011 7.618051 9.511229 4.779018 6.035005 21 C 4.702219 8.696633 10.859607 6.094992 7.019358 22 C 6.074578 9.922102 11.662231 6.981074 7.923123 23 C 6.760689 10.195611 11.255420 6.787130 7.968901 24 C 6.291605 9.297327 9.960400 5.634846 7.115065 25 C 4.977274 7.980028 9.017045 4.499820 6.099066 26 C 5.267772 2.371651 3.619395 2.356386 3.024312 27 C 6.426003 3.620208 2.345494 2.648574 3.661853 28 C 7.587516 4.072764 1.343772 4.031683 4.679130 29 C 7.827364 3.614604 2.347897 4.942249 5.156249 30 C 6.911638 2.344344 3.604157 4.792340 4.722832 31 C 5.598154 1.358265 4.058460 3.679463 3.693621 32 H 7.999961 6.947754 6.874830 4.781481 3.124603 33 H 6.828903 3.470872 4.994505 4.266584 2.134850 34 H 4.147482 4.777406 5.742322 0.975443 3.190599 35 H 2.841474 2.273219 6.216138 3.353442 4.124634 36 H 2.455450 7.230843 10.617409 6.063930 6.862368 37 H 4.426256 8.698325 11.378453 6.592603 7.268504 38 H 6.772887 10.779823 12.707267 8.000689 8.768684 39 H 7.115420 9.743058 9.808366 5.821833 7.442511 40 H 4.917051 7.367734 8.013056 3.652570 5.606100 41 H 6.571880 4.508087 2.586706 2.253562 3.769450 42 H 8.859226 4.504277 2.586739 5.984662 6.123936 43 H 7.343920 2.553642 4.504882 5.758810 5.451805 44 H 4.190516 2.293788 6.123852 3.357491 2.075345 45 H 3.522620 3.816724 6.768173 2.733660 2.039458 46 H 4.200984 4.644612 5.473591 2.608432 5.165202 47 H 3.440687 4.394337 6.573724 3.932242 5.958819 48 H 4.593710 3.480176 4.883782 3.354573 5.267655 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403497 0.000000 9 N 9.126018 11.192720 7.630127 0.000000 10 C 1.317273 1.358438 5.700437 9.874456 0.000000 11 C 2.201627 1.317294 5.650790 11.289897 2.085760 12 C 2.433803 3.601490 3.366868 10.030842 3.471660 13 C 3.305596 4.410703 2.974059 10.015590 4.294550 14 C 4.606058 5.896708 2.478267 10.049569 5.724238 15 C 5.736120 6.928359 3.180162 10.371225 6.777475 16 C 4.699853 6.424960 1.299645 8.886713 5.969723 17 C 6.021849 8.041748 2.302619 7.750642 7.334633 18 C 5.220215 7.349240 1.381459 6.858760 6.519130 19 C 8.196970 10.324625 6.490039 1.156965 9.031784 20 C 5.593664 7.829751 2.467054 5.385127 6.804532 21 C 6.492884 8.744553 3.729574 4.826003 7.658772 22 C 7.211370 9.455604 4.874434 3.504825 8.265046 23 C 7.140131 9.337819 5.087539 2.591577 8.097708 24 C 6.328401 8.482401 4.253389 3.507619 7.288550 25 C 5.503191 7.689395 2.874847 4.829183 6.601095 26 C 4.050947 4.386450 4.434769 11.359025 4.682203 27 C 4.430525 4.484129 5.200336 11.544822 4.808424 28 C 5.519368 5.071433 6.546355 12.862780 5.666734 29 C 6.209827 5.545589 7.213223 13.940849 6.346487 30 C 5.946017 5.462896 6.687082 13.797199 6.251092 31 C 4.933671 4.903668 5.360348 12.570274 5.468120 32 H 2.097514 2.150112 6.314999 9.560488 1.080776 33 H 3.230456 2.143938 6.154072 12.242249 3.145044 34 H 3.194349 4.962578 1.954998 8.166173 4.319757 35 H 5.088851 6.145449 3.317595 10.940946 6.150018 36 H 6.893220 8.935785 3.344482 7.700189 8.190623 37 H 6.857789 9.067926 4.065313 5.629715 8.050588 38 H 8.037309 10.262336 5.831529 3.484040 9.058573 39 H 6.591930 8.627359 4.893830 3.489340 7.429265 40 H 5.102194 7.179806 2.528548 5.643156 6.177472 41 H 4.216881 4.530045 4.953500 10.749840 4.598683 42 H 7.157498 6.272630 8.286140 14.944530 7.173664 43 H 6.738410 6.140225 7.440219 14.700187 7.020514 44 H 3.260409 3.963806 4.084831 10.963397 4.120341 45 H 2.509945 4.179079 2.754963 9.207398 3.738192 46 H 5.625046 6.938764 3.005944 9.654495 6.645541 47 H 6.629964 7.919569 3.470376 10.540778 7.734837 48 H 6.094968 6.952546 4.187811 11.337942 6.996779 11 12 13 14 15 11 C 0.000000 12 C 2.528566 0.000000 13 C 3.381728 1.552041 0.000000 14 C 4.801046 2.546402 1.563586 0.000000 15 C 5.892457 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481806 17 C 7.230690 4.806023 4.827238 3.916560 4.667309 18 C 6.670959 4.391136 4.280518 3.673818 4.351486 19 C 10.335335 8.959393 8.936856 8.923736 9.274896 20 C 7.370389 5.364961 5.292841 4.938518 5.488154 21 C 8.349512 6.398498 6.529749 6.144856 6.774805 22 C 9.219698 7.474785 7.595518 7.342144 7.890769 23 C 9.218232 7.666769 7.632422 7.541542 7.939998 24 C 8.339301 6.828885 6.607410 6.601072 6.881253 25 C 7.372585 5.635429 5.354658 5.241009 5.571251 26 C 3.312737 2.514788 1.525448 2.537096 3.000092 27 C 3.714734 3.580271 2.535294 3.621695 3.665541 28 C 4.381199 4.715811 3.805695 4.765106 4.657537 29 C 4.703039 5.072916 4.347159 5.118544 5.098349 30 C 4.386488 4.384751 3.844004 4.416997 4.641242 31 C 3.696653 3.103809 2.557417 3.121887 3.619734 32 H 3.128811 4.457660 5.221273 6.625653 7.626162 33 H 1.080463 2.866002 3.582472 4.881411 5.917499 34 H 4.338343 2.647761 1.931231 2.503916 3.102241 35 H 4.929652 2.743647 2.164489 1.092104 2.154424 36 H 8.154748 5.766996 5.886578 4.952449 5.664176 37 H 8.592858 6.547710 6.816057 6.306843 7.048669 38 H 10.053748 8.333345 8.554995 8.272093 8.869222 39 H 8.586325 7.286676 6.950418 7.077783 7.223738 40 H 6.827633 5.151547 4.641282 4.617612 4.798663 41 H 3.987653 3.823207 2.730370 3.865651 3.818620 42 H 5.533653 6.119652 5.429922 6.168924 6.062163 43 H 5.039571 5.061265 4.689256 5.087831 5.352308 44 H 2.734934 1.090096 2.183881 2.822811 4.233000 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054653 4.216483 2.778106 2.167474 1.091061 47 H 6.849332 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246131 2.832743 2.175910 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432276 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738904 6.607509 5.701809 0.000000 20 C 3.597823 2.533552 1.473746 4.228167 0.000000 21 C 4.718311 3.028609 2.501397 3.717469 1.398619 22 C 5.973412 4.403438 3.772190 2.452457 2.418862 23 C 6.320691 5.198004 4.267213 1.434613 2.793557 24 C 5.540450 4.933044 3.762724 2.453572 2.418296 25 C 4.158735 3.753400 2.486607 3.719396 1.397761 26 C 3.869808 6.254694 5.767873 10.308133 6.777410 27 C 4.880027 7.248864 6.573121 10.558000 7.394243 28 C 6.129724 8.535390 7.921596 11.895711 8.771856 29 C 6.575766 8.987857 8.559759 12.934513 9.560392 30 C 5.868087 8.212976 7.964354 12.740869 9.099207 31 C 4.528523 6.854996 6.612105 11.494060 7.768914 32 H 6.749540 7.925250 7.022339 8.811628 7.094434 33 H 5.745178 7.656564 7.228628 11.258656 8.076323 34 H 2.469006 4.220080 3.205841 7.110678 3.805755 35 H 2.119847 4.263611 4.330990 9.801675 5.703155 36 H 3.490552 1.079160 2.204014 6.596955 2.931538 37 H 4.821463 2.743584 2.723885 4.582665 2.157448 38 H 6.860636 5.068827 4.645556 2.670835 3.401869 39 H 6.182478 5.870402 4.631770 2.672966 3.401104 40 H 3.779350 4.020156 2.684686 4.592767 2.146740 41 H 4.903657 7.155059 6.305181 9.805963 6.940212 42 H 7.639348 10.053365 9.635628 13.953607 10.630650 43 H 6.506934 8.764955 8.657313 13.625822 9.867029 44 H 3.398064 5.168806 5.020379 9.876395 6.133998 45 H 2.560504 3.945784 3.543684 8.122131 4.482035 46 H 2.769921 4.798395 4.201924 8.595212 5.103479 47 H 2.685977 4.466565 4.389356 9.435895 5.581499 48 H 3.436686 5.699909 5.408052 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406070 1.397813 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040901 9.082718 9.042486 7.942144 6.732831 27 C 8.717589 9.627880 9.390114 8.176973 7.091293 28 C 10.097762 11.009901 10.750479 9.516797 8.453486 29 C 10.848417 11.859590 11.726865 10.548795 9.404977 30 C 10.320811 11.430466 11.459390 10.376063 9.145186 31 C 8.966019 10.097970 10.185429 9.152719 7.891714 32 H 7.855106 8.292023 8.021383 7.269333 6.775161 33 H 9.084473 10.038619 10.092001 9.194051 8.147712 34 H 5.126715 6.014286 5.856833 4.743259 3.560532 35 H 6.797673 8.066555 8.396304 7.543774 6.170808 36 H 2.929196 4.245968 5.260068 5.268874 4.273232 37 H 1.084096 2.132283 3.383978 3.866081 3.395509 38 H 2.145861 1.083728 2.153237 3.400707 3.867065 39 H 3.865998 3.400903 2.152487 1.083790 2.146328 40 H 3.389069 3.866186 3.389396 2.141724 1.082834 41 H 8.282455 9.078481 8.709058 7.443281 6.458499 42 H 11.925473 12.926087 12.765316 11.566996 10.444358 43 H 11.040938 12.202736 12.315645 11.279308 10.015970 44 H 7.088915 8.242556 8.555227 7.784593 6.554374 45 H 5.413240 6.510738 6.810490 6.097377 4.912132 46 H 6.457264 7.444849 7.323635 6.168247 4.937933 47 H 6.777372 7.933172 8.086321 7.122061 5.809952 48 H 7.837644 8.941643 8.944145 7.835775 6.553195 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402670 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388975 1.382002 32 H 5.656165 5.649903 6.484484 7.252529 7.258353 33 H 3.142402 3.628089 4.034505 4.052574 3.612987 34 H 3.201416 3.615384 4.998365 5.879893 5.637555 35 H 2.759141 4.034345 4.986155 5.041292 4.089306 36 H 7.308603 8.324103 9.605189 10.027074 9.207993 37 H 8.336817 9.153542 10.518926 11.155231 10.503611 38 H 10.057928 10.648542 12.032144 12.851674 12.376152 39 H 8.168888 8.220468 9.508682 10.633678 10.601915 40 H 5.918579 6.161027 7.501558 8.503026 8.335578 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083115 2.163868 43 H 3.406579 3.867337 3.376966 2.164266 1.083406 44 H 2.728195 3.972043 4.902324 4.955987 4.024015 45 H 3.460243 4.489880 5.708542 6.125552 5.417826 46 H 3.319333 3.650761 4.733175 5.439843 5.223310 47 H 4.010571 4.727222 5.639672 5.964323 5.413307 48 H 2.673691 3.195862 3.932193 4.244261 3.860177 31 32 33 34 35 31 C 0.000000 32 H 6.509099 0.000000 33 H 3.124188 4.158894 0.000000 34 H 4.436717 4.949125 4.921882 0.000000 35 H 2.822887 7.125384 4.809200 3.502664 0.000000 36 H 7.853022 8.730481 8.587315 5.259501 5.208009 37 H 9.127598 8.313466 9.264110 5.654027 6.806363 38 H 11.028572 9.041769 10.877267 7.036093 8.933866 39 H 9.453514 7.321843 9.464105 5.025955 8.083248 40 H 7.140058 6.421577 7.561789 2.777148 5.630804 41 H 3.363076 5.298610 4.172489 3.177015 4.518751 42 H 3.383904 8.037464 4.816947 6.932154 6.048092 43 H 2.131886 8.047885 4.133104 6.555890 4.557088 44 H 2.787646 5.156050 2.701676 3.637423 2.575944 45 H 4.093565 4.586322 3.795191 2.552126 3.022846 46 H 4.244915 7.387760 6.231209 2.675525 3.059591 47 H 4.434736 8.578295 6.847061 3.910616 2.518628 48 H 3.076734 7.890723 5.746369 3.774056 2.474202 36 37 38 39 40 36 H 0.000000 37 H 2.317746 0.000000 38 H 4.710030 2.458079 0.000000 39 H 6.280591 4.949823 4.294459 0.000000 40 H 4.741468 4.290158 4.949890 2.472455 0.000000 41 H 8.230993 8.829797 10.121370 7.384081 5.482561 42 H 11.088496 12.237623 13.923262 11.611231 9.522301 43 H 9.710561 11.139531 13.116371 11.558365 9.249098 44 H 6.064588 7.097507 9.047522 8.299503 6.114853 45 H 4.854282 5.511562 7.326992 6.669304 4.602932 46 H 5.806701 6.889505 8.470154 6.394088 4.056528 47 H 5.354194 6.961461 8.863273 7.540281 5.150425 48 H 6.693281 8.112038 9.929978 8.103309 5.716654 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526706 0.000000 44 H 4.461780 5.954639 4.498822 0.000000 45 H 4.572743 7.183108 6.061508 1.771511 0.000000 46 H 3.491735 6.394771 6.057137 4.763919 4.402881 47 H 4.895604 6.878805 5.992303 4.923309 4.823439 48 H 3.557406 5.140398 4.555963 4.423719 4.740253 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724186 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4985062811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000040 0.000023 -0.000033 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 3.55D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2862 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1102 310. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000379 -0.000000586 -0.000000483 2 9 0.000000018 0.000000109 -0.000000255 3 9 0.000000805 0.000000788 0.000000229 4 8 0.000000460 0.000000177 0.000000016 5 7 -0.000000639 0.000000565 0.000000394 6 7 0.000000014 0.000000154 0.000000788 7 7 -0.000000292 0.000000408 0.000000978 8 7 -0.000000309 -0.000000121 -0.000000676 9 7 -0.000000501 -0.000000269 -0.000000177 10 6 -0.000000246 0.000000225 0.000000557 11 6 -0.000000541 -0.000000297 0.000000444 12 6 0.000000100 -0.000000075 -0.000000084 13 6 -0.000000497 0.000000156 0.000000291 14 6 0.000000403 0.000000262 -0.000000161 15 6 0.000000025 0.000000023 -0.000000288 16 6 0.000000275 -0.000000424 -0.000000201 17 6 -0.000000248 -0.000000288 -0.000000617 18 6 -0.000000050 -0.000000618 -0.000000057 19 6 -0.000000265 -0.000000524 0.000000112 20 6 -0.000000241 -0.000000312 -0.000000386 21 6 -0.000000388 -0.000000725 -0.000000218 22 6 -0.000000654 -0.000000426 -0.000000318 23 6 -0.000000132 -0.000000444 -0.000000085 24 6 -0.000000302 -0.000000134 -0.000000230 25 6 0.000000198 -0.000000163 -0.000000239 26 6 0.000000455 0.000000167 0.000000061 27 6 0.000000520 0.000000342 0.000000235 28 6 0.000000207 0.000000771 0.000000538 29 6 0.000000581 0.000000569 0.000000018 30 6 0.000000383 0.000000375 0.000000247 31 6 0.000000158 0.000000437 -0.000000076 32 1 -0.000000426 0.000000329 0.000000865 33 1 -0.000000101 0.000000434 0.000000550 34 1 0.000000139 0.000000098 -0.000000121 35 1 0.000000088 -0.000000119 -0.000000198 36 1 -0.000000315 -0.000000636 -0.000000628 37 1 -0.000000416 -0.000000802 -0.000000279 38 1 -0.000000603 -0.000000723 -0.000000196 39 1 0.000000081 -0.000000046 -0.000000060 40 1 0.000000135 -0.000000081 -0.000000056 41 1 0.000000391 0.000000549 0.000000301 42 1 0.000000592 0.000000739 0.000000332 43 1 0.000000295 0.000000380 0.000000129 44 1 -0.000000195 -0.000000134 0.000000206 45 1 -0.000000338 -0.000000172 0.000000146 46 1 0.000000617 0.000000093 -0.000000308 47 1 0.000000588 -0.000000077 -0.000000608 48 1 0.000000550 0.000000043 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000118 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= 4.91D-11 DEPred=-5.60D-11 R=-8.76D-01 Trust test=-8.76D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.45973748D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40148 0.59852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 -0.00000 0.00000 3.28147 R2 3.24899 -0.00000 -0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 -0.00000 0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 -0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 -0.00000 0.00000 2.65467 R6 1.84332 -0.00000 -0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 -0.00000 0.00000 2.55509 R8 2.54216 -0.00000 -0.00000 0.00000 -0.00000 2.54216 R9 2.73407 -0.00000 -0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R12 2.48932 0.00000 0.00000 -0.00000 0.00000 2.48933 R13 2.45597 -0.00000 -0.00000 0.00000 -0.00000 2.45597 R14 2.61058 0.00000 0.00000 -0.00000 0.00000 2.61058 R15 2.18635 -0.00000 -0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 -0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 -0.00000 0.00000 -0.00000 2.05998 R20 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 -0.00000 -0.00000 0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 -0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 -0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 -0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 -0.00000 0.00000 2.06181 R27 2.06372 -0.00000 -0.00000 0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 -0.00000 0.00000 -0.00000 2.71102 R33 2.64301 0.00000 0.00000 -0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 -0.00000 0.00000 -0.00000 2.63986 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 -0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 -0.00000 0.00000 -0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 -0.00000 0.00000 2.63158 R45 2.61525 -0.00000 -0.00000 0.00000 -0.00000 2.61525 R46 2.04338 0.00000 -0.00000 0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 -0.00000 0.00000 2.62493 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61160 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.551459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973645 7.928276 6.666313 2 9 0 -2.012120 10.806875 2.820637 3 9 0 2.347917 9.408343 -0.072984 4 8 0 1.087456 8.426218 4.446917 5 7 0 1.127615 11.186073 5.097252 6 7 0 2.117650 10.906747 5.974732 7 7 0 2.737443 12.579367 4.591091 8 7 0 -0.487014 7.382618 6.488845 9 7 0 3.761071 4.252791 12.000361 10 6 0 3.055623 11.765427 5.631098 11 6 0 1.519814 12.182362 4.282822 12 6 0 -0.105028 10.428596 5.106129 13 6 0 -0.056471 9.192653 4.168624 14 6 0 -1.346580 8.331817 4.367060 15 6 0 -1.353539 7.107234 3.441433 16 6 0 -1.470724 7.876732 5.798018 17 6 0 -2.190360 7.236002 8.031300 18 6 0 -0.870747 7.018995 7.765152 19 6 0 2.981806 4.724017 11.286736 20 6 0 0.123778 6.437851 8.684455 21 6 0 -0.112262 6.381113 10.061845 22 6 0 0.818493 5.818549 10.917107 23 6 0 2.013409 5.306776 10.403156 24 6 0 2.264237 5.366850 9.030217 25 6 0 1.324741 5.928592 8.182377 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168247 9.311367 1.951940 28 6 0 1.265852 9.754695 0.644580 29 6 0 0.293958 10.539145 0.050134 30 6 0 -0.818775 10.888941 0.804419 31 6 0 -0.913278 10.444066 2.109441 32 1 0 4.001407 11.812056 6.152055 33 1 0 0.892605 12.581568 3.498831 34 1 0 0.947410 8.008156 5.317032 35 1 0 -2.208153 8.960415 4.132011 36 1 0 -2.740284 7.011965 8.932398 37 1 0 -1.024528 6.795735 10.475516 38 1 0 0.629824 5.780388 11.983603 39 1 0 3.192070 4.971389 8.633559 40 1 0 1.514457 5.970936 7.117134 41 1 0 1.950685 8.702574 2.383670 42 1 0 0.410659 10.865266 -0.976103 43 1 0 -1.614030 11.500585 0.395483 44 1 0 -0.926977 11.085917 4.822158 45 1 0 -0.255360 10.104994 6.135541 46 1 0 -0.463350 6.500797 3.615252 47 1 0 -2.237226 6.493061 3.627215 48 1 0 -1.365154 7.414051 2.394257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898988 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654698 4.233165 4.794041 0.000000 5 N 5.467680 3.896756 5.601857 2.835727 0.000000 6 N 5.938928 5.197432 6.234830 3.090072 1.352097 7 N 7.652172 5.369785 5.653381 4.471230 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360026 9 N 9.344392 12.670954 13.203877 9.034391 10.132048 10 C 7.221321 5.873631 6.212346 4.052935 2.082753 11 C 6.630946 4.062575 5.230104 3.784505 1.345254 12 C 4.112753 3.000595 5.820745 2.422004 1.446810 13 C 4.043143 2.871819 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701176 3.808735 5.598840 2.951132 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265463 17 C 1.719293 6.319329 9.539101 5.000850 5.934700 18 C 2.540948 6.332376 8.803701 4.101892 5.336261 19 C 8.190420 11.559208 12.303982 8.004872 9.138156 20 C 3.986013 7.618057 9.511223 4.779018 6.035008 21 C 4.702219 8.696661 10.859621 6.095014 7.019410 22 C 6.074579 9.922126 11.662241 6.981092 7.923167 23 C 6.760693 10.195615 11.255410 6.787127 7.968901 24 C 6.291610 9.297311 9.960368 5.634819 7.115018 25 C 4.977279 7.980009 9.017014 4.499789 6.099013 26 C 5.267775 2.371651 3.619395 2.356385 3.024311 27 C 6.426004 3.620209 2.345494 2.648571 3.661852 28 C 7.587517 4.072764 1.343772 4.031680 4.679128 29 C 7.827368 3.614604 2.347897 4.942246 5.156248 30 C 6.911643 2.344343 3.604156 4.792339 4.722831 31 C 5.598160 1.358265 4.058460 3.679462 3.693621 32 H 7.999973 6.947751 6.874807 4.781475 3.124604 33 H 6.828906 3.470866 4.994513 4.266588 2.134850 34 H 4.147483 4.777409 5.742318 0.975443 3.190600 35 H 2.841474 2.273223 6.216141 3.353442 4.124632 36 H 2.455448 7.230850 10.617407 6.063930 6.862373 37 H 4.426255 8.698376 11.378486 6.592644 7.268597 38 H 6.772886 10.779860 12.707289 8.000718 8.768754 39 H 7.115426 9.743026 9.808315 5.821788 7.442428 40 H 4.917060 7.367695 8.013003 3.652505 5.605998 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859230 4.504276 2.586739 5.984660 6.123935 43 H 7.343926 2.553641 4.504882 5.758809 5.451804 44 H 4.190519 2.293794 6.123855 3.357491 2.075344 45 H 3.522627 3.816730 6.768172 2.733660 2.039459 46 H 4.200982 4.644610 5.473585 2.608430 5.165200 47 H 3.440679 4.394341 6.573727 3.932241 5.958819 48 H 4.593706 3.480175 4.883787 3.354578 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412264 6.403499 0.000000 9 N 9.126016 11.192719 7.630127 0.000000 10 C 1.317273 1.358438 5.700440 9.874455 0.000000 11 C 2.201627 1.317294 5.650791 11.289895 2.085760 12 C 2.433804 3.601489 3.366868 10.030839 3.471661 13 C 3.305594 4.410699 2.974058 10.015587 4.294546 14 C 4.606058 5.896705 2.478267 10.049569 5.724235 15 C 5.736120 6.928355 3.180162 10.371226 6.777471 16 C 4.699856 6.424961 1.299644 8.886714 5.969726 17 C 6.021860 8.041756 2.302619 7.750647 7.334644 18 C 5.220224 7.349247 1.381459 6.858762 6.519140 19 C 8.196969 10.324626 6.490040 1.156965 9.031785 20 C 5.593671 7.829757 2.467054 5.385129 6.804540 21 C 6.492947 8.744617 3.729581 4.826003 7.658841 22 C 7.211424 9.455660 4.874439 3.504826 8.265107 23 C 7.140132 9.337821 5.087540 2.591576 8.097710 24 C 6.328344 8.482345 4.253384 3.507619 7.288490 25 C 5.503129 7.689335 2.874839 4.829183 6.601032 26 C 4.050942 4.386442 4.434768 11.359020 4.682194 27 C 4.430515 4.484119 5.200334 11.544812 4.808410 28 C 5.519358 5.071420 6.546352 12.862769 5.666718 29 C 6.209819 5.545576 7.213223 13.940841 6.346474 30 C 5.946011 5.462885 6.687082 13.797195 6.251082 31 C 4.933668 4.903659 5.360349 12.570271 5.468112 32 H 2.097515 2.150112 6.315004 9.560488 1.080776 33 H 3.230456 2.143937 6.154073 12.242248 3.145044 34 H 3.194348 4.962578 1.954998 8.166170 4.319755 35 H 5.088851 6.145445 3.317594 10.940945 6.150016 36 H 6.893232 8.935794 3.344482 7.700198 8.190636 37 H 6.857897 9.068036 4.065328 5.629713 8.050704 38 H 8.037394 10.262427 5.831537 3.484041 9.058670 39 H 6.591829 8.627257 4.893821 3.489341 7.429154 40 H 5.102073 7.179690 2.528533 5.643155 6.177347 41 H 4.216869 4.530036 4.953496 10.749828 4.598668 42 H 7.157489 6.272616 8.286139 14.944521 7.173649 43 H 6.738405 6.140214 7.440220 14.700184 7.020504 44 H 3.260411 3.963806 4.084829 10.963393 4.120342 45 H 2.509949 4.179081 2.754963 9.207394 3.738196 46 H 5.625042 6.938757 3.005945 9.654497 6.645535 47 H 6.629963 7.919566 3.470372 10.540775 7.734833 48 H 6.094970 6.952545 4.187812 11.337944 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561283 1.535069 0.000000 16 C 5.456884 2.975878 2.527189 1.506703 2.481804 17 C 7.230695 4.806027 4.827239 3.916559 4.667305 18 C 6.670964 4.391140 4.280520 3.673819 4.351485 19 C 10.335334 8.959390 8.936854 8.923736 9.274897 20 C 7.370393 5.364962 5.292841 4.938518 5.488153 21 C 8.349566 6.398538 6.529773 6.144865 6.774797 22 C 9.219745 7.474817 7.595536 7.342150 7.890763 23 C 9.218232 7.666767 7.632420 7.541542 7.939999 24 C 8.339252 6.828848 6.607386 6.601065 6.881261 25 C 7.372531 5.635387 5.354630 5.241001 5.571260 26 C 3.312733 2.514788 1.525449 2.537097 3.000093 27 C 3.714731 3.580271 2.535294 3.621695 3.665542 28 C 4.381195 4.715812 3.805695 4.765107 4.657537 29 C 4.703035 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416998 4.641242 31 C 3.696647 3.103812 2.557418 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625650 7.626157 33 H 1.080463 2.866002 3.582473 4.881409 5.917499 34 H 4.338344 2.647761 1.931231 2.503916 3.102242 35 H 4.929647 2.743646 2.164489 1.092105 2.154425 36 H 8.154753 5.766999 5.886578 4.952447 5.664171 37 H 8.592954 6.547783 6.816101 6.306861 7.048660 38 H 10.053823 8.333396 8.555025 8.272103 8.869212 39 H 8.586238 7.286613 6.950377 7.077770 7.223750 40 H 6.827529 5.151466 4.641227 4.617596 4.798682 41 H 3.987650 3.823205 2.730369 3.865651 3.818622 42 H 5.533648 6.119654 5.429922 6.168926 6.062163 43 H 5.039564 5.061268 4.689257 5.087833 5.352308 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054648 4.216481 2.778103 2.167473 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246134 2.832747 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701811 0.000000 20 C 3.597824 2.533554 1.473746 4.228169 0.000000 21 C 4.718317 3.028604 2.501398 3.717470 1.398620 22 C 5.973416 4.403436 3.772191 2.452458 2.418863 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933052 3.762725 2.453572 2.418297 25 C 4.158731 3.753409 2.486609 3.719396 1.397762 26 C 3.869809 6.254696 5.767874 10.308129 6.777410 27 C 4.880027 7.248862 6.573119 10.557992 7.394239 28 C 6.129724 8.535389 7.921594 11.895701 8.771852 29 C 6.575767 8.987859 8.559760 12.934507 9.560391 30 C 5.868090 8.212979 7.964357 12.740866 9.099208 31 C 4.528526 6.855000 6.612109 11.494058 7.768916 32 H 6.749543 7.925265 7.022350 8.811630 7.094444 33 H 5.745178 7.656567 7.228632 11.258656 8.076327 34 H 2.469006 4.220081 3.205842 7.110675 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596963 2.931542 37 H 4.821476 2.743572 2.723888 4.582663 2.157449 38 H 6.860643 5.068821 4.645556 2.670835 3.401869 39 H 6.182472 5.870413 4.631771 2.672967 3.401105 40 H 3.779342 4.020170 2.684689 4.592766 2.146740 41 H 4.903654 7.155056 6.305177 9.805953 6.940206 42 H 7.639349 10.053366 9.635628 13.953600 10.630649 43 H 6.506937 8.764960 8.657317 13.625820 9.867032 44 H 3.398063 5.168807 5.020381 9.876391 6.133998 45 H 2.560505 3.945789 3.543688 8.122128 4.482037 46 H 2.769921 4.798393 4.201924 8.595214 5.103479 47 H 2.685974 4.466556 4.389350 9.435893 5.581493 48 H 3.436685 5.699906 5.408051 10.257121 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040923 9.082735 9.042483 7.942119 6.732804 27 C 8.717606 9.627893 9.390107 8.176944 7.091263 28 C 10.097779 11.009913 10.750472 9.516768 8.453457 29 C 10.848438 11.859606 11.726861 10.548769 9.404950 30 C 10.320834 11.430485 11.459389 10.376040 9.145162 31 C 8.966044 10.097991 10.185429 9.152697 7.891691 32 H 7.855181 8.292092 8.021388 7.269268 6.775094 33 H 9.084522 10.038662 10.092002 9.194007 8.147665 34 H 5.126736 6.014303 5.856831 4.743234 3.560501 35 H 6.797682 8.066562 8.396304 7.543766 6.170799 36 H 2.929185 4.245963 5.260076 5.268890 4.273249 37 H 1.084096 2.132280 3.383976 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389069 3.866185 3.389396 2.141723 1.082834 41 H 8.282470 9.078491 8.709049 7.443249 6.458466 42 H 11.925492 12.926102 12.765310 11.566969 10.444331 43 H 11.040962 12.202757 12.315645 11.279286 10.015947 44 H 7.088953 8.242586 8.555225 7.784557 6.554334 45 H 5.413283 6.510772 6.810488 6.097338 4.912087 46 H 6.457255 7.444842 7.323637 6.168258 4.937947 47 H 6.777350 7.933152 8.086318 7.122075 5.809969 48 H 7.837640 8.941639 8.944147 7.835782 6.553202 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484464 7.252511 7.258340 33 H 3.142403 3.628094 4.034511 4.052577 3.612986 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759143 4.034347 4.986158 5.041296 4.089310 36 H 7.308604 8.324101 9.605188 10.027075 9.207996 37 H 8.336859 9.153579 10.518963 11.155272 10.503656 38 H 10.057957 10.648567 12.032169 12.851702 12.376183 39 H 8.168846 8.220420 9.508634 10.633633 10.601874 40 H 5.918527 6.160971 7.501506 8.502978 8.335533 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972045 4.902327 4.955992 4.024020 45 H 3.460243 4.489879 5.708542 6.125554 5.417829 46 H 3.319329 3.650756 4.733169 5.439838 5.223305 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673696 3.195868 3.932198 4.244264 3.860178 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124186 4.158894 0.000000 34 H 4.436717 4.949122 4.921885 0.000000 35 H 2.822891 7.125382 4.809196 3.502664 0.000000 36 H 7.853025 8.730497 8.587317 5.259502 5.208007 37 H 9.127644 8.313592 9.264199 5.654065 6.806383 38 H 11.028605 9.041877 10.877336 7.036120 8.933878 39 H 9.453475 7.321722 9.464026 5.025913 8.083234 40 H 7.140012 6.421446 7.561697 2.777080 5.630787 41 H 3.363076 5.298591 4.172496 3.177009 4.518752 42 H 3.383904 8.037445 4.816950 6.932152 6.048096 43 H 2.131886 8.047874 4.133100 6.555889 4.557092 44 H 2.787651 5.156052 2.701674 3.637422 2.575941 45 H 4.093569 4.586327 3.795191 2.552125 3.022845 46 H 4.244911 7.387752 6.231207 2.675524 3.059591 47 H 4.434740 8.578291 6.847061 3.910614 2.518631 48 H 3.076735 7.890721 5.746372 3.774060 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317712 0.000000 38 H 4.710017 2.458076 0.000000 39 H 6.280612 4.949822 4.294459 0.000000 40 H 4.741492 4.290159 4.949890 2.472453 0.000000 41 H 8.230990 8.829829 10.121391 7.384029 5.482501 42 H 11.088497 12.237664 13.923290 11.611186 9.522253 43 H 9.710565 11.139577 13.116404 11.558326 9.249056 44 H 6.064589 7.097578 9.047571 8.299444 6.114780 45 H 4.854286 5.511642 7.327046 6.669241 4.602848 46 H 5.806700 6.889494 8.470142 6.394106 4.056556 47 H 5.354185 6.961427 8.863244 7.540306 5.150463 48 H 6.693276 8.112033 9.929972 8.103319 5.716669 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954645 4.498827 0.000000 45 H 4.572740 7.183110 6.061511 1.771511 0.000000 46 H 3.491730 6.394765 6.057132 4.763915 4.402880 47 H 4.895605 6.878809 5.992308 4.923309 4.823438 48 H 3.557414 5.140401 4.555962 4.423720 4.740256 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987406458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000041 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3244 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 761. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000513 -0.000000527 2 9 0.000000119 0.000000052 -0.000000082 3 9 0.000000681 0.000000835 0.000000339 4 8 0.000000210 0.000000196 0.000000085 5 7 -0.000000312 0.000000219 0.000000434 6 7 -0.000000303 0.000000121 0.000000557 7 7 -0.000000267 0.000000379 0.000000827 8 7 -0.000000091 -0.000000206 -0.000000247 9 7 -0.000000385 -0.000000362 -0.000000029 10 6 -0.000000370 0.000000300 0.000000671 11 6 -0.000000290 0.000000142 0.000000556 12 6 -0.000000129 -0.000000051 0.000000104 13 6 -0.000000019 0.000000148 0.000000025 14 6 0.000000203 -0.000000005 -0.000000238 15 6 0.000000373 0.000000040 -0.000000375 16 6 0.000000093 -0.000000280 -0.000000274 17 6 -0.000000142 -0.000000553 -0.000000523 18 6 -0.000000136 -0.000000401 -0.000000320 19 6 -0.000000405 -0.000000386 -0.000000095 20 6 -0.000000214 -0.000000377 -0.000000297 21 6 -0.000000348 -0.000000630 -0.000000296 22 6 -0.000000379 -0.000000583 -0.000000265 23 6 -0.000000337 -0.000000346 -0.000000168 24 6 -0.000000180 -0.000000189 -0.000000090 25 6 -0.000000011 -0.000000207 -0.000000123 26 6 0.000000257 0.000000265 0.000000071 27 6 0.000000405 0.000000474 0.000000200 28 6 0.000000435 0.000000674 0.000000331 29 6 0.000000520 0.000000606 0.000000193 30 6 0.000000368 0.000000394 0.000000137 31 6 0.000000197 0.000000270 0.000000060 32 1 -0.000000457 0.000000325 0.000000860 33 1 -0.000000173 0.000000317 0.000000537 34 1 0.000000077 0.000000066 0.000000022 35 1 0.000000126 -0.000000116 -0.000000280 36 1 -0.000000307 -0.000000714 -0.000000572 37 1 -0.000000472 -0.000000692 -0.000000356 38 1 -0.000000557 -0.000000682 -0.000000281 39 1 -0.000000050 -0.000000061 -0.000000025 40 1 0.000000055 -0.000000082 -0.000000130 41 1 0.000000389 0.000000533 0.000000235 42 1 0.000000596 0.000000743 0.000000282 43 1 0.000000341 0.000000363 0.000000085 44 1 -0.000000208 -0.000000066 0.000000143 45 1 -0.000000256 -0.000000160 0.000000103 46 1 0.000000484 0.000000121 -0.000000331 47 1 0.000000483 -0.000000070 -0.000000574 48 1 0.000000530 0.000000149 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 Search for a local minimum. Step number 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= -3.18D-11 DEPred=-6.55D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.14354799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82935 0.17065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 -0.00000 -0.00000 -0.00000 3.28147 R2 3.24899 0.00000 0.00000 0.00000 0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 -0.00000 0.00000 1.84332 R7 2.55509 0.00000 -0.00000 -0.00000 -0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 -0.00000 -0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 -0.00000 0.00000 0.00000 2.48933 R13 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-0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D117 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D120 0.00134 0.00000 -0.00000 0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 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 0.000008 0.000004 NO Predicted change in Energy=-2.887591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973644 7.928276 6.666313 2 9 0 -2.012121 10.806873 2.820636 3 9 0 2.347920 9.408347 -0.072982 4 8 0 1.087457 8.426219 4.446917 5 7 0 1.127612 11.186074 5.097252 6 7 0 2.117647 10.906750 5.974734 7 7 0 2.737438 12.579372 4.591093 8 7 0 -0.487013 7.382616 6.488844 9 7 0 3.761069 4.252786 12.000360 10 6 0 3.055619 11.765432 5.631100 11 6 0 1.519810 12.182364 4.282824 12 6 0 -0.105030 10.428596 5.106130 13 6 0 -0.056471 9.192653 4.168623 14 6 0 -1.346579 8.331815 4.367059 15 6 0 -1.353536 7.107232 3.441432 16 6 0 -1.470723 7.876730 5.798017 17 6 0 -2.190359 7.236004 8.031300 18 6 0 -0.870746 7.018995 7.765151 19 6 0 2.981804 4.724013 11.286735 20 6 0 0.123779 6.437850 8.684455 21 6 0 -0.112255 6.381126 10.061846 22 6 0 0.818499 5.818561 10.917108 23 6 0 2.013408 5.306773 10.403155 24 6 0 2.264231 5.366834 9.030215 25 6 0 1.324735 5.928578 8.182375 26 6 0 0.058017 9.654069 2.719147 27 6 0 1.168248 9.311369 1.951940 28 6 0 1.265853 9.754698 0.644581 29 6 0 0.293959 10.539146 0.050135 30 6 0 -0.818774 10.888941 0.804418 31 6 0 -0.913279 10.444065 2.109441 32 1 0 4.001402 11.812062 6.152057 33 1 0 0.892600 12.581569 3.498832 34 1 0 0.947411 8.008156 5.317032 35 1 0 -2.208153 8.960412 4.132010 36 1 0 -2.740282 7.011967 8.932399 37 1 0 -1.024515 6.795760 10.475517 38 1 0 0.629835 5.780410 11.983605 39 1 0 3.192058 4.971363 8.633556 40 1 0 1.514447 5.970913 7.117130 41 1 0 1.950687 8.702576 2.383671 42 1 0 0.410661 10.865268 -0.976102 43 1 0 -1.614031 11.500583 0.395482 44 1 0 -0.926979 11.085915 4.822159 45 1 0 -0.255361 10.104993 6.135541 46 1 0 -0.463346 6.500797 3.615252 47 1 0 -2.237222 6.493058 3.627213 48 1 0 -1.365150 7.414050 2.394256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898987 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654697 4.233165 4.794041 0.000000 5 N 5.467677 3.896755 5.601856 2.835727 0.000000 6 N 5.938925 5.197431 6.234830 3.090073 1.352097 7 N 7.652168 5.369784 5.653382 4.471231 2.188382 8 N 2.551974 5.244734 7.429536 2.781642 4.360027 9 N 9.344391 12.670955 13.203878 9.034392 10.132052 10 C 7.221318 5.873630 6.212346 4.052936 2.082753 11 C 6.630943 4.062574 5.230104 3.784506 1.345254 12 C 4.112750 3.000595 5.820745 2.422003 1.446810 13 C 4.043142 2.871818 4.880455 1.404792 2.497625 14 C 2.845479 2.993373 5.875560 2.437175 3.847285 15 C 3.701178 3.808735 5.598840 2.951131 5.053196 16 C 1.736481 4.212321 7.169136 2.944774 4.265463 17 C 1.719293 6.319327 9.539101 5.000849 5.934697 18 C 2.540948 6.332376 8.803701 4.101892 5.336260 19 C 8.190419 11.559209 12.303982 8.004873 9.138160 20 C 3.986013 7.618057 9.511223 4.779018 6.035009 21 C 4.702219 8.696657 10.859617 6.095010 7.019401 22 C 6.074579 9.922123 11.662238 6.981088 7.923161 23 C 6.760692 10.195616 11.255411 6.787128 7.968903 24 C 6.291609 9.297315 9.960373 5.634824 7.115030 25 C 4.977278 7.980013 9.017019 4.499795 6.099025 26 C 5.267774 2.371651 3.619395 2.356385 3.024311 27 C 6.426003 3.620209 2.345494 2.648571 3.661852 28 C 7.587517 4.072764 1.343772 4.031680 4.679127 29 C 7.827367 3.614604 2.347897 4.942246 5.156248 30 C 6.911642 2.344343 3.604156 4.792339 4.722831 31 C 5.598159 1.358265 4.058460 3.679462 3.693620 32 H 7.999970 6.947751 6.874807 4.781476 3.124603 33 H 6.828903 3.470865 4.994512 4.266588 2.134850 34 H 4.147482 4.777409 5.742318 0.975443 3.190602 35 H 2.841474 2.273223 6.216140 3.353442 4.124632 36 H 2.455448 7.230848 10.617407 6.063930 6.862370 37 H 4.426255 8.698368 11.378479 6.592636 7.268579 38 H 6.772886 10.779855 12.707283 8.000712 8.768742 39 H 7.115424 9.743033 9.808323 5.821797 7.442447 40 H 4.917058 7.367703 8.013011 3.652518 5.606020 41 H 6.571879 4.508087 2.586707 2.253558 3.769448 42 H 8.859229 4.504276 2.586739 5.984660 6.123934 43 H 7.343925 2.553641 4.504882 5.758809 5.451803 44 H 4.190515 2.293794 6.123856 3.357491 2.075344 45 H 3.522624 3.816731 6.768172 2.733659 2.039459 46 H 4.200984 4.644611 5.473586 2.608430 5.165200 47 H 3.440682 4.394341 6.573727 3.932241 5.958819 48 H 4.593707 3.480175 4.883787 3.354577 5.267658 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412265 6.403500 0.000000 9 N 9.126021 11.192725 7.630127 0.000000 10 C 1.317273 1.358438 5.700442 9.874461 0.000000 11 C 2.201627 1.317294 5.650791 11.289899 2.085760 12 C 2.433803 3.601489 3.366868 10.030841 3.471660 13 C 3.305594 4.410700 2.974059 10.015588 4.294547 14 C 4.606058 5.896705 2.478267 10.049569 5.724236 15 C 5.736120 6.928355 3.180161 10.371224 6.777471 16 C 4.699856 6.424961 1.299645 8.886713 5.969726 17 C 6.021857 8.041753 2.302619 7.750646 7.334641 18 C 5.220223 7.349247 1.381459 6.858762 6.519139 19 C 8.196973 10.324631 6.490040 1.156965 9.031790 20 C 5.593672 7.829758 2.467054 5.385129 6.804541 21 C 6.492937 8.744607 3.729580 4.826003 7.658830 22 C 7.211416 9.455652 4.874439 3.504826 8.265099 23 C 7.140135 9.337825 5.087540 2.591577 8.097714 24 C 6.328358 8.482360 4.253385 3.507619 7.288506 25 C 5.503144 7.689350 2.874840 4.829183 6.601047 26 C 4.050942 4.386442 4.434768 11.359021 4.682194 27 C 4.430515 4.484120 5.200334 11.544813 4.808411 28 C 5.519358 5.071421 6.546352 12.862770 5.666718 29 C 6.209818 5.545576 7.213223 13.940842 6.346473 30 C 5.946011 5.462885 6.687083 13.797196 6.251081 31 C 4.933668 4.903659 5.360350 12.570272 5.468112 32 H 2.097515 2.150111 6.315005 9.560495 1.080776 33 H 3.230456 2.143937 6.154073 12.242252 3.145044 34 H 3.194350 4.962580 1.954998 8.166171 4.319757 35 H 5.088851 6.145445 3.317594 10.940946 6.150016 36 H 6.893228 8.935790 3.344482 7.700197 8.190632 37 H 6.857877 9.068016 4.065325 5.629714 8.050684 38 H 8.037381 10.262412 5.831536 3.484041 9.058655 39 H 6.591852 8.627282 4.893822 3.489340 7.429180 40 H 5.102099 7.179715 2.528535 5.643155 6.177374 41 H 4.216870 4.530037 4.953496 10.749829 4.598669 42 H 7.157489 6.272616 8.286140 14.944522 7.173648 43 H 6.738405 6.140213 7.440221 14.700185 7.020503 44 H 3.260411 3.963806 4.084829 10.963395 4.120342 45 H 2.509948 4.179080 2.754963 9.207396 3.738195 46 H 5.625043 6.938758 3.005944 9.654494 6.645535 47 H 6.629964 7.919566 3.470372 10.540773 7.734834 48 H 6.094969 6.952545 4.187811 11.337942 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528565 0.000000 13 C 3.381726 1.552040 0.000000 14 C 4.801043 2.546401 1.563585 0.000000 15 C 5.892455 3.919368 2.561282 1.535069 0.000000 16 C 5.456884 2.975877 2.527189 1.506703 2.481804 17 C 7.230692 4.806024 4.827238 3.916559 4.667306 18 C 6.670963 4.391138 4.280519 3.673819 4.351485 19 C 10.335338 8.959392 8.936855 8.923736 9.274896 20 C 7.370393 5.364962 5.292841 4.938518 5.488153 21 C 8.349557 6.398531 6.529768 6.144863 6.774798 22 C 9.219738 7.474811 7.595533 7.342149 7.890763 23 C 9.218235 7.666768 7.632421 7.541542 7.939997 24 C 8.339264 6.828856 6.607391 6.601066 6.881258 25 C 7.372544 5.635395 5.354635 5.241002 5.571257 26 C 3.312733 2.514788 1.525449 2.537097 3.000093 27 C 3.714731 3.580271 2.535294 3.621695 3.665542 28 C 4.381195 4.715812 3.805695 4.765107 4.657537 29 C 4.703034 5.072918 4.347159 5.118546 5.098350 30 C 4.386482 4.384754 3.844005 4.416999 4.641243 31 C 3.696647 3.103812 2.557417 3.121889 3.619735 32 H 3.128811 4.457660 5.221269 6.625651 7.626158 33 H 1.080463 2.866002 3.582472 4.881409 5.917499 34 H 4.338345 2.647762 1.931231 2.503916 3.102240 35 H 4.929647 2.743647 2.164489 1.092105 2.154425 36 H 8.154749 5.766996 5.886577 4.952447 5.664173 37 H 8.592936 6.547769 6.816093 6.306858 7.048661 38 H 10.053811 8.333386 8.555020 8.272101 8.869213 39 H 8.586258 7.286626 6.950385 7.077773 7.223746 40 H 6.827551 5.151482 4.641238 4.617599 4.798677 41 H 3.987651 3.823205 2.730369 3.865650 3.818621 42 H 5.533648 6.119654 5.429922 6.168926 6.062164 43 H 5.039564 5.061268 4.689257 5.087833 5.352308 44 H 2.734933 1.090096 2.183880 2.822809 4.232999 45 H 3.301403 1.089498 2.177312 2.731748 4.177414 46 H 6.054648 4.216481 2.778104 2.167474 1.091062 47 H 6.849330 4.714010 3.512352 2.172934 1.092074 48 H 5.884429 4.246133 2.832746 2.175911 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432275 0.000000 18 C 2.228295 1.363564 0.000000 19 C 7.738905 6.607513 5.701810 0.000000 20 C 3.597824 2.533554 1.473746 4.228168 0.000000 21 C 4.718316 3.028605 2.501398 3.717469 1.398620 22 C 5.973415 4.403437 3.772191 2.452458 2.418862 23 C 6.320692 5.198008 4.267214 1.434613 2.793558 24 C 5.540447 4.933051 3.762725 2.453572 2.418296 25 C 4.158731 3.753408 2.486608 3.719396 1.397761 26 C 3.869808 6.254695 5.767874 10.308130 6.777409 27 C 4.880026 7.248862 6.573119 10.557993 7.394239 28 C 6.129724 8.535388 7.921594 11.895702 8.771852 29 C 6.575767 8.987858 8.559759 12.934508 9.560391 30 C 5.868089 8.212979 7.964357 12.740867 9.099208 31 C 4.528526 6.854999 6.612108 11.494059 7.768916 32 H 6.749544 7.925262 7.022349 8.811637 7.094445 33 H 5.745177 7.656564 7.228631 11.258659 8.076327 34 H 2.469006 4.220080 3.205842 7.110676 3.805754 35 H 2.119847 4.263610 4.330990 9.801675 5.703155 36 H 3.490551 1.079160 2.204015 6.596962 2.931541 37 H 4.821474 2.743575 2.723888 4.582663 2.157449 38 H 6.860642 5.068822 4.645556 2.670835 3.401869 39 H 6.182473 5.870411 4.631771 2.672967 3.401105 40 H 3.779343 4.020167 2.684688 4.592766 2.146740 41 H 4.903654 7.155055 6.305177 9.805954 6.940205 42 H 7.639349 10.053366 9.635628 13.953601 10.630649 43 H 6.506937 8.764959 8.657316 13.625821 9.867032 44 H 3.398062 5.168804 5.020379 9.876393 6.133998 45 H 2.560505 3.945786 3.543686 8.122130 4.482036 46 H 2.769921 4.798394 4.201924 8.595212 5.103478 47 H 2.685974 4.466559 4.389350 9.435891 5.581493 48 H 3.436685 5.699907 5.408051 10.257119 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782218 2.419621 1.396956 0.000000 25 C 2.408766 2.783369 2.406819 1.384572 0.000000 26 C 8.040919 9.082732 9.042484 7.942124 6.732809 27 C 8.717602 9.627890 9.390107 8.176949 7.091268 28 C 10.097775 11.009910 10.750472 9.516773 8.453461 29 C 10.848434 11.859603 11.726861 10.548773 9.404955 30 C 10.320830 11.430482 11.459389 10.376045 9.145167 31 C 8.966040 10.097987 10.185429 9.152702 7.891696 32 H 7.855170 8.292083 8.021393 7.269286 6.775111 33 H 9.084514 10.038655 10.092004 9.194018 8.147675 34 H 5.126732 6.014300 5.856831 4.743240 3.560507 35 H 6.797681 8.066561 8.396304 7.543767 6.170800 36 H 2.929187 4.245964 5.260074 5.268888 4.273246 37 H 1.084096 2.132281 3.383977 3.866080 3.395509 38 H 2.145860 1.083728 2.153237 3.400707 3.867065 39 H 3.865997 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866185 3.389396 2.141723 1.082834 41 H 8.282466 9.078488 8.709050 7.443254 6.458471 42 H 11.925489 12.926099 12.765311 11.566973 10.444336 43 H 11.040958 12.202753 12.315645 11.279290 10.015952 44 H 7.088945 8.242580 8.555225 7.784564 6.554342 45 H 5.413275 6.510765 6.810489 6.097346 4.912095 46 H 6.457256 7.444842 7.323635 6.168254 4.937943 47 H 6.777353 7.933155 8.086317 7.122070 5.809963 48 H 7.837641 8.941639 8.944145 7.835779 6.553200 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821818 2.426661 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392570 2.374986 2.714712 2.388976 1.382002 32 H 5.656155 5.649886 6.484464 7.252511 7.258340 33 H 3.142403 3.628094 4.034510 4.052576 3.612985 34 H 3.201414 3.615380 4.998361 5.879891 5.637554 35 H 2.759142 4.034347 4.986158 5.041296 4.089310 36 H 7.308603 8.324101 9.605187 10.027075 9.207995 37 H 8.336851 9.153571 10.518955 11.155264 10.503648 38 H 10.057952 10.648561 12.032164 12.851697 12.376178 39 H 8.168854 8.220428 9.508642 10.633641 10.601882 40 H 5.918537 6.160981 7.501515 8.502986 8.335541 41 H 2.144780 1.081309 2.144852 3.400460 3.865766 42 H 3.904642 3.400290 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728197 3.972046 4.902328 4.955993 4.024021 45 H 3.460243 4.489879 5.708541 6.125554 5.417829 46 H 3.319330 3.650756 4.733169 5.439839 5.223306 47 H 4.010573 4.727223 5.639674 5.964327 5.413312 48 H 2.673695 3.195867 3.932198 4.244264 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509090 0.000000 33 H 3.124185 4.158894 0.000000 34 H 4.436717 4.949125 4.921886 0.000000 35 H 2.822890 7.125382 4.809195 3.502663 0.000000 36 H 7.853024 8.730493 8.587313 5.259501 5.208007 37 H 9.127636 8.313570 9.264182 5.654058 6.806380 38 H 11.028599 9.041861 10.877325 7.036115 8.933876 39 H 9.453483 7.321751 9.464045 5.025921 8.083237 40 H 7.140021 6.421475 7.561717 2.777093 5.630790 41 H 3.363076 5.298592 4.172496 3.177009 4.518751 42 H 3.383904 8.037444 4.816949 6.932152 6.048096 43 H 2.131886 8.047873 4.133099 6.555889 4.557092 44 H 2.787651 5.156051 2.701675 3.637422 2.575941 45 H 4.093569 4.586326 3.795191 2.552125 3.022846 46 H 4.244912 7.387753 6.231207 2.675522 3.059591 47 H 4.434740 8.578291 6.847060 3.910613 2.518631 48 H 3.076736 7.890720 5.746371 3.774058 2.474203 36 37 38 39 40 36 H 0.000000 37 H 2.317718 0.000000 38 H 4.710019 2.458076 0.000000 39 H 6.280608 4.949822 4.294459 0.000000 40 H 4.741488 4.290159 4.949890 2.472454 0.000000 41 H 8.230989 8.829822 10.121386 7.384038 5.482511 42 H 11.088497 12.237656 13.923284 11.611194 9.522262 43 H 9.710564 11.139569 13.116398 11.558333 9.249064 44 H 6.064585 7.097563 9.047561 8.299456 6.114794 45 H 4.854282 5.511626 7.327035 6.669253 4.602864 46 H 5.806701 6.889496 8.470144 6.394100 4.056549 47 H 5.354188 6.961433 8.863248 7.540299 5.150454 48 H 6.693278 8.112034 9.929973 8.103316 5.716665 41 42 43 44 45 41 H 0.000000 42 H 4.282171 0.000000 43 H 4.948631 2.526707 0.000000 44 H 4.461781 5.954646 4.498828 0.000000 45 H 4.572740 7.183110 6.061512 1.771511 0.000000 46 H 3.491730 6.394766 6.057133 4.763915 4.402879 47 H 4.895605 6.878809 5.992308 4.923308 4.823438 48 H 3.557413 5.140401 4.555963 4.423720 4.740255 46 47 48 46 H 0.000000 47 H 1.773934 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307474 0.0724187 0.0654056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4987346151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= 0.000007 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 3.55D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2412 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2935 915. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 -0.000000203 -0.000000478 -0.000000484 2 9 0.000000096 0.000000050 -0.000000072 3 9 0.000000684 0.000000827 0.000000330 4 8 0.000000267 0.000000179 0.000000106 5 7 -0.000000345 0.000000286 0.000000422 6 7 -0.000000223 0.000000078 0.000000469 7 7 -0.000000212 0.000000274 0.000000707 8 7 -0.000000109 -0.000000162 -0.000000299 9 7 -0.000000445 -0.000000333 -0.000000078 10 6 -0.000000380 0.000000385 0.000000850 11 6 -0.000000403 0.000000134 0.000000595 12 6 -0.000000109 -0.000000032 0.000000078 13 6 -0.000000048 0.000000111 0.000000092 14 6 0.000000214 0.000000020 -0.000000253 15 6 0.000000327 0.000000030 -0.000000383 16 6 0.000000139 -0.000000297 -0.000000254 17 6 -0.000000186 -0.000000553 -0.000000525 18 6 -0.000000102 -0.000000435 -0.000000299 19 6 -0.000000219 -0.000000469 0.000000052 20 6 -0.000000226 -0.000000371 -0.000000297 21 6 -0.000000402 -0.000000612 -0.000000308 22 6 -0.000000590 -0.000000516 -0.000000223 23 6 -0.000000289 -0.000000383 -0.000000150 24 6 -0.000000134 -0.000000155 -0.000000236 25 6 -0.000000035 -0.000000169 -0.000000196 26 6 0.000000265 0.000000256 0.000000095 27 6 0.000000424 0.000000456 0.000000202 28 6 0.000000418 0.000000694 0.000000329 29 6 0.000000519 0.000000598 0.000000172 30 6 0.000000373 0.000000407 0.000000131 31 6 0.000000217 0.000000285 0.000000030 32 1 -0.000000434 0.000000322 0.000000861 33 1 -0.000000157 0.000000330 0.000000556 34 1 0.000000089 0.000000091 -0.000000006 35 1 0.000000106 -0.000000125 -0.000000260 36 1 -0.000000304 -0.000000714 -0.000000599 37 1 -0.000000466 -0.000000767 -0.000000352 38 1 -0.000000585 -0.000000736 -0.000000238 39 1 0.000000026 -0.000000036 -0.000000033 40 1 0.000000094 -0.000000050 -0.000000096 41 1 0.000000384 0.000000534 0.000000244 42 1 0.000000593 0.000000741 0.000000293 43 1 0.000000334 0.000000370 0.000000091 44 1 -0.000000206 -0.000000081 0.000000146 45 1 -0.000000278 -0.000000161 0.000000082 46 1 0.000000495 0.000000119 -0.000000331 47 1 0.000000492 -0.000000074 -0.000000583 48 1 0.000000531 0.000000131 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000861 RMS 0.000000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000049 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= -3.09D-11 DEPred=-2.89D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.38385047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74848640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28147 0.00000 0.00000 0.00000 0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 -0.00000 3.24899 R3 2.56675 -0.00000 0.00000 -0.00000 -0.00000 2.56675 R4 2.53936 0.00000 0.00000 0.00000 0.00000 2.53936 R5 2.65467 0.00000 0.00000 0.00000 0.00000 2.65467 R6 1.84332 -0.00000 0.00000 -0.00000 -0.00000 1.84332 R7 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 R8 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R9 2.73407 0.00000 0.00000 -0.00000 -0.00000 2.73407 R10 2.48929 0.00000 0.00000 0.00000 0.00000 2.48929 R11 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R12 2.48933 0.00000 0.00000 0.00000 0.00000 2.48933 R13 2.45597 -0.00000 0.00000 -0.00000 -0.00000 2.45597 R14 2.61058 -0.00000 0.00000 0.00000 0.00000 2.61058 R15 2.18635 -0.00000 0.00000 -0.00000 -0.00000 2.18635 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R18 2.93293 -0.00000 0.00000 -0.00000 -0.00000 2.93293 R19 2.05998 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R20 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 R21 2.95475 0.00000 0.00000 -0.00000 -0.00000 2.95475 R22 2.88268 0.00000 0.00000 0.00000 0.00000 2.88268 R23 2.90086 0.00000 0.00000 0.00000 0.00000 2.90086 R24 2.84726 -0.00000 0.00000 0.00000 0.00000 2.84726 R25 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R26 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R27 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R28 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R31 2.78498 0.00000 0.00000 0.00000 0.00000 2.78498 R32 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 R33 2.64301 0.00000 0.00000 0.00000 0.00000 2.64301 R34 2.64139 0.00000 0.00000 0.00000 0.00000 2.64139 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R37 2.64148 0.00000 0.00000 0.00000 0.00000 2.64149 R38 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R39 2.63986 0.00000 0.00000 0.00000 0.00000 2.63986 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R42 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R43 2.63118 0.00000 0.00000 0.00000 0.00000 2.63118 R44 2.63158 0.00000 0.00000 0.00000 0.00000 2.63158 R45 2.61525 0.00000 0.00000 -0.00000 -0.00000 2.61524 R46 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R48 2.62493 0.00000 0.00000 0.00000 0.00000 2.62493 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61160 -0.00000 0.00000 -0.00000 -0.00000 2.61160 R51 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.56152 -0.00000 0.00000 -0.00000 -0.00000 1.56152 A2 1.86882 0.00000 0.00000 -0.00000 -0.00000 1.86882 A3 1.90967 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A4 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A5 2.26509 -0.00000 0.00000 -0.00000 -0.00000 2.26509 A6 1.78997 0.00000 0.00000 0.00000 0.00000 1.78997 A7 1.78758 0.00000 0.00000 0.00000 0.00000 1.78758 A8 1.96158 0.00000 0.00000 0.00000 0.00000 1.96158 A9 2.00812 -0.00000 0.00000 -0.00000 -0.00000 2.00812 A10 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A11 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A12 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20810 -0.00000 0.00000 -0.00000 -0.00000 2.20810 A15 1.96769 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85340 0.00000 0.00000 0.00000 0.00000 1.85340 A18 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A19 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A20 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A21 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A22 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A23 1.86727 -0.00000 0.00000 -0.00000 -0.00000 1.86727 A24 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A25 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A26 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A27 1.94595 -0.00000 0.00000 0.00000 0.00000 1.94595 A28 1.93350 0.00000 0.00000 0.00000 0.00000 1.93350 A29 1.88254 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A31 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A32 1.88941 -0.00000 0.00000 -0.00000 -0.00000 1.88941 A33 1.92158 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A34 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A35 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A36 1.89707 -0.00000 0.00000 -0.00000 -0.00000 1.89707 A37 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A38 1.88889 -0.00000 0.00000 -0.00000 -0.00000 1.88889 A39 1.98296 0.00000 0.00000 0.00000 0.00000 1.98296 A40 2.13796 -0.00000 0.00000 -0.00000 -0.00000 2.13796 A41 2.16192 0.00000 0.00000 0.00000 0.00000 2.16192 A42 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A43 2.11106 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A44 2.24350 -0.00000 0.00000 0.00000 0.00000 2.24350 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08593 0.00000 0.00000 -0.00000 -0.00000 2.08593 A47 2.20692 0.00000 0.00000 0.00000 0.00000 2.20692 A48 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A49 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A50 2.07599 0.00000 0.00000 -0.00000 -0.00000 2.07598 A51 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A52 2.09704 0.00000 0.00000 0.00000 0.00000 2.09705 A53 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A54 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A55 2.10079 0.00000 0.00000 -0.00000 -0.00000 2.10079 A56 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A57 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A58 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A59 2.09336 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2.12350 A78 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A79 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A81 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A82 2.05305 -0.00000 0.00000 -0.00000 -0.00000 2.05305 A83 2.15120 -0.00000 0.00000 0.00000 0.00000 2.15120 A84 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14346 D1 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D2 3.11402 -0.00000 0.00000 -0.00001 -0.00001 3.11402 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11261 0.00000 0.00000 -0.00001 -0.00001 -3.11261 D5 1.22823 0.00000 0.00000 -0.00000 -0.00000 1.22823 D6 -0.88294 -0.00000 0.00000 -0.00000 -0.00000 -0.88294 D7 -2.97946 0.00000 0.00000 -0.00000 -0.00000 -2.97946 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D10 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D11 -3.13791 -0.00000 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0.00000 0.00134 D121 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.987751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928279 6.666319 2 9 0 -2.012113 10.806893 2.820638 3 9 0 2.347905 9.408310 -0.072988 4 8 0 1.087448 8.426209 4.446915 5 7 0 1.127631 11.186065 5.097248 6 7 0 2.117674 10.906726 5.974718 7 7 0 2.737476 12.579333 4.591065 8 7 0 -0.487023 7.382630 6.488853 9 7 0 3.761087 4.252818 12.000359 10 6 0 3.055655 11.765392 5.631072 11 6 0 1.519837 12.182345 4.282811 12 6 0 -0.105017 10.428598 5.106131 13 6 0 -0.056475 9.192655 4.168626 14 6 0 -1.346591 8.331830 4.367068 15 6 0 -1.353568 7.107247 3.441441 16 6 0 -1.470732 7.876743 5.798026 17 6 0 -2.190370 7.236002 8.031303 18 6 0 -0.870756 7.018998 7.765157 19 6 0 2.981817 4.724039 11.286736 20 6 0 0.123773 6.437855 8.684459 21 6 0 -0.112314 6.381012 10.061837 22 6 0 0.818445 5.818454 10.917097 23 6 0 2.013415 5.306791 10.403158 24 6 0 2.264289 5.366970 9.030232 25 6 0 1.324787 5.928705 8.182393 26 6 0 0.058013 9.654066 2.719148 27 6 0 1.168238 9.311352 1.951939 28 6 0 1.265844 9.754676 0.644578 29 6 0 0.293957 10.539133 0.050132 30 6 0 -0.818770 10.888943 0.804418 31 6 0 -0.913276 10.444072 2.109442 32 1 0 4.001446 11.812009 6.152017 33 1 0 0.892625 12.581561 3.498826 34 1 0 0.947403 8.008153 5.317032 35 1 0 -2.208160 8.960438 4.132026 36 1 0 -2.740297 7.011966 8.932400 37 1 0 -1.024622 6.795543 10.475504 38 1 0 0.629739 5.780211 11.983583 39 1 0 3.192162 4.971596 8.633582 40 1 0 1.514542 5.971128 7.117160 41 1 0 1.950672 8.702553 2.383670 42 1 0 0.410659 10.865250 -0.976107 43 1 0 -1.614021 11.500593 0.395483 44 1 0 -0.926962 11.085925 4.822163 45 1 0 -0.255349 10.104998 6.135543 46 1 0 -0.463379 6.500807 3.615252 47 1 0 -2.237255 6.493078 3.627234 48 1 0 -1.365192 7.414062 2.394265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899004 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654703 4.233167 4.794037 0.000000 5 N 5.467697 3.896758 5.601859 2.835728 0.000000 6 N 5.938948 5.197434 6.234822 3.090066 1.352098 7 N 7.652190 5.369781 5.653365 4.471220 2.188382 8 N 2.551974 5.244738 7.429532 2.781641 4.360022 9 N 9.344397 12.670951 13.203859 9.034382 10.132026 10 C 7.221341 5.873630 6.212330 4.052926 2.082754 11 C 6.630963 4.062571 5.230100 3.784500 1.345253 12 C 4.112770 3.000599 5.820746 2.422004 1.446810 13 C 4.043150 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993376 5.875560 2.437176 3.847284 15 C 3.701164 3.808734 5.598839 2.951135 5.053197 16 C 1.736482 4.212328 7.169134 2.944775 4.265465 17 C 1.719293 6.319341 9.539099 5.000853 5.934713 18 C 2.540950 6.332386 8.803698 4.101895 5.336266 19 C 8.190426 11.559207 12.303966 8.004865 9.138137 20 C 3.986015 7.618063 9.511216 4.779017 6.035007 21 C 4.702219 8.696702 10.859645 6.095048 7.019483 22 C 6.074579 9.922158 11.662259 6.981118 7.923225 23 C 6.760698 10.195616 11.255397 6.787121 7.968886 24 C 6.291618 9.297280 9.960323 5.634776 7.114929 25 C 4.977288 7.979977 9.016969 4.499740 6.098920 26 C 5.267781 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648567 3.661853 28 C 7.587519 4.072763 1.343773 4.031676 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156250 30 C 6.911653 2.344342 3.604156 4.792338 4.722833 31 C 5.598170 1.358265 4.058460 3.679462 3.693622 32 H 7.999995 6.947750 6.874784 4.781464 3.124604 33 H 6.828922 3.470863 4.994519 4.266588 2.134851 34 H 4.147488 4.777412 5.742313 0.975443 3.190598 35 H 2.841474 2.273229 6.216145 3.353444 4.124630 36 H 2.455445 7.230861 10.617404 6.063934 6.862387 37 H 4.426253 8.698450 11.378540 6.592708 7.268735 38 H 6.772884 10.779911 12.707325 8.000761 8.768852 39 H 7.115435 9.742971 9.808239 5.821715 7.442283 40 H 4.917074 7.367633 8.012923 3.652403 5.605828 41 H 6.571879 4.508087 2.586707 2.253553 3.769448 42 H 8.859236 4.504276 2.586739 5.984657 6.123937 43 H 7.343937 2.553639 4.504883 5.758807 5.451805 44 H 4.190536 2.293799 6.123859 3.357491 2.075344 45 H 3.522645 3.816736 6.768172 2.733660 2.039460 46 H 4.200973 4.644606 5.473573 2.608429 5.165198 47 H 3.440657 4.394346 6.573728 3.932241 5.958819 48 H 4.593693 3.480173 4.883795 3.354588 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403492 0.000000 9 N 9.125988 11.192688 7.630129 0.000000 10 C 1.317273 1.358438 5.700435 9.874423 0.000000 11 C 2.201627 1.317294 5.650785 11.289869 2.085760 12 C 2.433805 3.601489 3.366864 10.030823 3.471661 13 C 3.305591 4.410692 2.974057 10.015578 4.294541 14 C 4.606056 5.896698 2.478267 10.049569 5.724231 15 C 5.736118 6.928347 3.180165 10.371236 6.777466 16 C 4.699859 6.424961 1.299644 8.886715 5.969728 17 C 6.021877 8.041772 2.302617 7.750654 7.334662 18 C 5.220231 7.349253 1.381460 6.858765 6.519147 19 C 8.196945 10.324600 6.490042 1.156965 9.031758 20 C 5.593670 7.829755 2.467054 5.385131 6.804539 21 C 6.493033 8.744703 3.729593 4.826003 7.658933 22 C 7.211492 9.455731 4.874448 3.504827 8.265182 23 C 7.140113 9.337802 5.087542 2.591576 8.097690 24 C 6.328235 8.482234 4.253376 3.507620 7.288371 25 C 5.503017 7.689225 2.874827 4.829184 6.600913 26 C 4.050937 4.386431 4.434767 11.359010 4.682185 27 C 4.430507 4.484104 5.200331 11.544798 4.808396 28 C 5.519350 5.071405 6.546350 12.862754 5.666703 29 C 6.209814 5.545563 7.213222 13.940828 6.346462 30 C 5.946008 5.462874 6.687083 13.797186 6.251073 31 C 4.933666 4.903649 5.360350 12.570264 5.468105 32 H 2.097515 2.150112 6.314999 9.560452 1.080776 33 H 3.230457 2.143936 6.154069 12.242225 3.145044 34 H 3.194341 4.962568 1.954999 8.166163 4.319745 35 H 5.088849 6.145439 3.317592 10.940944 6.150012 36 H 6.893251 8.935813 3.344481 7.700212 8.190658 37 H 6.858055 9.068199 4.065350 5.629711 8.050875 38 H 8.037510 10.262551 5.831549 3.484042 9.058800 39 H 6.591650 8.627070 4.893808 3.489342 7.428954 40 H 5.101869 7.179491 2.528511 5.643154 6.177133 41 H 4.216859 4.530020 4.953492 10.749812 4.598651 42 H 7.157484 6.272603 8.286138 14.944507 7.173637 43 H 6.738403 6.140204 7.440221 14.700176 7.020497 44 H 3.260414 3.963809 4.084825 10.963377 4.120346 45 H 2.509954 4.179084 2.754957 9.207379 3.738201 46 H 5.625036 6.938743 3.005952 9.654511 6.645523 47 H 6.629960 7.919559 3.470371 10.540782 7.734827 48 H 6.094974 6.952542 4.187818 11.337956 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528563 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801038 2.546400 1.563584 0.000000 15 C 5.892451 3.919368 2.561283 1.535070 0.000000 16 C 5.456884 2.975880 2.527190 1.506704 2.481802 17 C 7.230708 4.806038 4.827243 3.916558 4.667296 18 C 6.670968 4.391145 4.280522 3.673820 4.351484 19 C 10.335312 8.959377 8.936847 8.923737 9.274907 20 C 7.370390 5.364961 5.292840 4.938519 5.488156 21 C 8.349642 6.398596 6.529808 6.144878 6.774789 22 C 9.219805 7.474861 7.595563 7.342161 7.890758 23 C 9.218216 7.666757 7.632415 7.541543 7.940007 24 C 8.339157 6.828782 6.607346 6.601056 6.881281 25 C 7.372435 5.635314 5.354585 5.240990 5.571281 26 C 3.312727 2.514790 1.525449 2.537097 3.000093 27 C 3.714725 3.580272 2.535293 3.621695 3.665542 28 C 4.381190 4.715813 3.805695 4.765106 4.657536 29 C 4.703031 5.072921 4.347160 5.118547 5.098349 30 C 4.386478 4.384757 3.844006 4.417000 4.641241 31 C 3.696642 3.103815 2.557419 3.121891 3.619735 32 H 3.128812 4.457661 5.221262 6.625646 7.626151 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338337 2.647758 1.931231 2.503918 3.102247 35 H 4.929642 2.743644 2.164488 1.092105 2.154426 36 H 8.154767 5.767010 5.886581 4.952445 5.664161 37 H 8.593099 6.547895 6.816169 6.306887 7.048645 38 H 10.053929 8.333470 8.555070 8.272118 8.869201 39 H 8.586080 7.286507 6.950310 7.077754 7.223780 40 H 6.827355 5.151335 4.641140 4.617575 4.798721 41 H 3.987644 3.823204 2.730368 3.865649 3.818623 42 H 5.533645 6.119657 5.429923 6.168927 6.062162 43 H 5.039560 5.061271 4.689257 5.087834 5.352306 44 H 2.734934 1.090096 2.183880 2.822806 4.232997 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054639 4.216478 2.778100 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884430 4.246138 2.832753 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228171 0.000000 21 C 4.718326 3.028596 2.501399 3.717470 1.398620 22 C 5.973423 4.403433 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434613 2.793560 24 C 5.540442 4.933065 3.762727 2.453573 2.418297 25 C 4.158724 3.753423 2.486611 3.719397 1.397762 26 C 3.869810 6.254699 5.767877 10.308121 6.777409 27 C 4.880026 7.248862 6.573118 10.557980 7.394235 28 C 6.129723 8.535388 7.921593 11.895689 8.771847 29 C 6.575769 8.987862 8.559762 12.934496 9.560389 30 C 5.868093 8.212986 7.964362 12.740859 9.099209 31 C 4.528530 6.855007 6.612114 11.494053 7.768918 32 H 6.749545 7.925285 7.022359 8.811600 7.094444 33 H 5.745179 7.656579 7.228637 11.258637 8.076325 34 H 2.469008 4.220084 3.205845 7.110669 3.805754 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490549 1.079160 2.204016 6.596976 2.931548 37 H 4.821494 2.743554 2.723892 4.582661 2.157451 38 H 6.860652 5.068812 4.645557 2.670836 3.401870 39 H 6.182463 5.870429 4.631773 2.672968 3.401106 40 H 3.779331 4.020191 2.684693 4.592765 2.146741 41 H 4.903651 7.155052 6.305174 9.805938 6.940198 42 H 7.639351 10.053369 9.635630 13.953589 10.630647 43 H 6.506941 8.764968 8.657322 13.625814 9.867033 44 H 3.398064 5.168819 5.020385 9.876378 6.133997 45 H 2.560506 3.945802 3.543693 8.122115 4.482035 46 H 2.769921 4.798387 4.201927 8.595228 5.103486 47 H 2.685968 4.466538 4.389341 9.435899 5.581489 48 H 3.436685 5.699897 5.408052 10.257132 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040956 9.082761 9.042477 7.942079 6.732762 27 C 8.717634 9.627915 9.390097 8.176900 7.091217 28 C 10.097806 11.009934 10.750461 9.516724 8.453413 29 C 10.848468 11.859630 11.726853 10.548728 9.404910 30 C 10.320868 11.430512 11.459384 10.376003 9.145125 31 C 8.966080 10.098019 10.185425 9.152661 7.891654 32 H 7.855281 8.292175 8.021366 7.269137 6.774968 33 H 9.084592 10.038718 10.091988 9.193923 8.147579 34 H 5.126769 6.014328 5.856826 4.743194 3.560452 35 H 6.797695 8.066572 8.396304 7.543754 6.170785 36 H 2.929168 4.245956 5.260088 5.268914 4.273274 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141721 1.082834 41 H 8.282494 9.078510 8.709037 7.443202 6.458417 42 H 11.925522 12.926126 12.765302 11.566928 10.444291 43 H 11.040997 12.202784 12.315641 11.279250 10.015912 44 H 7.089008 8.242628 8.555215 7.784495 6.554268 45 H 5.413346 6.510818 6.810478 6.097270 4.912010 46 H 6.457248 7.444838 7.323649 6.168286 4.937977 47 H 6.777319 7.933128 8.086323 7.122106 5.810003 48 H 7.837637 8.941639 8.944157 7.835801 6.553221 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656144 5.649868 6.484445 7.252496 7.258329 33 H 3.142404 3.628097 4.034514 4.052581 3.612986 34 H 3.201413 3.615376 4.998357 5.879889 5.637553 35 H 2.759146 4.034350 4.986162 5.041302 4.089316 36 H 7.308606 8.324100 9.605187 10.027078 9.208002 37 H 8.336924 9.153638 10.519021 11.155335 10.503723 38 H 10.058001 10.648606 12.032209 12.851745 12.376229 39 H 8.168779 8.220347 9.508561 10.633564 10.601810 40 H 5.918447 6.160887 7.501427 8.502905 8.335463 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955997 4.024026 45 H 3.460244 4.489879 5.708542 6.125556 5.417832 46 H 3.319321 3.650746 4.733157 5.439827 5.223296 47 H 4.010576 4.727225 5.639677 5.964332 5.413318 48 H 2.673702 3.195877 3.932204 4.244267 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949111 4.921883 0.000000 35 H 2.822896 7.125378 4.809193 3.502665 0.000000 36 H 7.853032 8.730523 8.587329 5.259506 5.208003 37 H 9.127713 8.313773 9.264333 5.654125 6.806411 38 H 11.028652 9.042022 10.877434 7.036159 8.933894 39 H 9.453413 7.321499 9.463886 5.025846 8.083213 40 H 7.139941 6.421221 7.561543 2.776973 5.630764 41 H 3.363077 5.298569 4.172498 3.177004 4.518754 42 H 3.383904 8.037428 4.816953 6.932149 6.048102 43 H 2.131885 8.047865 4.133099 6.555888 4.557098 44 H 2.787655 5.156056 2.701675 3.637419 2.575937 45 H 4.093572 4.586334 3.795192 2.552123 3.022841 46 H 4.244904 7.387740 6.231201 2.675528 3.059592 47 H 4.434745 8.578283 6.847062 3.910615 2.518636 48 H 3.076737 7.890719 5.746376 3.774070 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317660 0.000000 38 H 4.709998 2.458071 0.000000 39 H 6.280643 4.949821 4.294460 0.000000 40 H 4.741528 4.290161 4.949889 2.472450 0.000000 41 H 8.230986 8.829883 10.121427 7.383951 5.482410 42 H 11.088499 12.237725 13.923332 11.611116 9.522182 43 H 9.710572 11.139645 13.116451 11.558264 9.248990 44 H 6.064599 7.097688 9.047643 8.299344 6.114662 45 H 4.854299 5.511763 7.327123 6.669134 4.602712 46 H 5.806694 6.889479 8.470132 6.394146 4.056610 47 H 5.354165 6.961377 8.863205 7.540358 5.150533 48 H 6.693266 8.112027 9.929967 8.103345 5.716701 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461781 5.954650 4.498833 0.000000 45 H 4.572738 7.183112 6.061514 1.771510 0.000000 46 H 3.491721 6.394754 6.057124 4.763911 4.402878 47 H 4.895606 6.878814 5.992315 4.923308 4.823435 48 H 3.557425 5.140404 4.555961 4.423722 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724189 0.0654055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4992500746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3235.chk" B after Tr= -0.000061 -0.000019 0.000030 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 1661. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3274 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2787 369. Error on total polarization charges = 0.00624 SCF Done: E(RCAM-B3LYP) = -1794.76826180 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 0.000000281 -0.000000487 -0.000000509 2 9 0.000000153 0.000000010 0.000000145 3 9 0.000000458 0.000000936 0.000000533 4 8 -0.000000282 0.000000256 0.000000157 5 7 0.000000273 -0.000000402 0.000000441 6 7 -0.000000885 0.000000291 0.000000493 7 7 -0.000000490 0.000000612 0.000000898 8 7 0.000000374 -0.000000264 0.000000085 9 7 -0.000000288 -0.000000467 0.000000116 10 6 -0.000000468 0.000000026 0.000000455 11 6 0.000000262 0.000000750 0.000000564 12 6 -0.000000418 0.000000058 0.000000471 13 6 0.000000715 0.000000047 -0.000000353 14 6 -0.000000110 -0.000000377 -0.000000304 15 6 0.000000896 0.000000111 -0.000000431 16 6 -0.000000195 -0.000000085 -0.000000514 17 6 -0.000000328 -0.000000831 -0.000000251 18 6 -0.000000263 -0.000000142 -0.000000647 19 6 -0.000000554 -0.000000197 -0.000000350 20 6 -0.000000134 -0.000000509 -0.000000024 21 6 -0.000000378 -0.000000386 -0.000000382 22 6 -0.000000087 -0.000000744 -0.000000191 23 6 -0.000000464 -0.000000318 -0.000000169 24 6 0.000000102 -0.000000326 0.000000175 25 6 -0.000000428 -0.000000226 -0.000000130 26 6 0.000000048 0.000000382 0.000000170 27 6 0.000000209 0.000000662 0.000000163 28 6 0.000000823 0.000000508 -0.000000062 29 6 0.000000429 0.000000663 0.000000480 30 6 0.000000324 0.000000427 -0.000000038 31 6 0.000000325 0.000000026 0.000000180 32 1 -0.000000531 0.000000314 0.000000851 33 1 -0.000000304 0.000000126 0.000000476 34 1 -0.000000003 0.000000042 0.000000147 35 1 0.000000212 -0.000000154 -0.000000402 36 1 -0.000000250 -0.000000826 -0.000000532 37 1 -0.000000527 -0.000000628 -0.000000510 38 1 -0.000000515 -0.000000704 -0.000000376 39 1 -0.000000170 -0.000000047 0.000000019 40 1 -0.000000036 -0.000000023 -0.000000264 41 1 0.000000405 0.000000485 0.000000169 42 1 0.000000606 0.000000743 0.000000219 43 1 0.000000411 0.000000346 0.000000026 44 1 -0.000000192 0.000000041 0.000000058 45 1 -0.000000154 -0.000000113 0.000000106 46 1 0.000000310 0.000000142 -0.000000365 47 1 0.000000329 -0.000000067 -0.000000530 48 1 0.000000506 0.000000319 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000936 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000132 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= 6.41D-11 DEPred=-4.99D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00277 0.00323 0.00383 0.00786 Eigenvalues --- 0.01014 0.01099 0.01435 0.01589 0.01673 Eigenvalues --- 0.01829 0.01944 0.02031 0.02124 0.02137 Eigenvalues --- 0.02177 0.02190 0.02221 0.02227 0.02232 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02276 Eigenvalues --- 0.02295 0.02301 0.02324 0.02343 0.02500 Eigenvalues --- 0.02547 0.02766 0.03100 0.03328 0.03683 Eigenvalues --- 0.04367 0.04765 0.05132 0.05283 0.05468 Eigenvalues --- 0.05607 0.05700 0.06010 0.06523 0.06735 Eigenvalues --- 0.07302 0.08250 0.09129 0.09563 0.12757 Eigenvalues --- 0.15568 0.15738 0.15860 0.15982 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16028 0.16060 0.16707 0.17369 0.17711 Eigenvalues --- 0.19219 0.19565 0.21298 0.22035 0.22312 Eigenvalues --- 0.22891 0.23198 0.23323 0.23631 0.23747 Eigenvalues --- 0.24111 0.24648 0.24951 0.24993 0.25135 Eigenvalues --- 0.25390 0.25617 0.25855 0.26480 0.27134 Eigenvalues --- 0.27836 0.29050 0.29547 0.30502 0.31213 Eigenvalues --- 0.32895 0.34103 0.34330 0.34604 0.34628 Eigenvalues --- 0.34740 0.34970 0.35112 0.35154 0.35478 Eigenvalues --- 0.35533 0.35570 0.35592 0.35602 0.35662 Eigenvalues --- 0.35845 0.35992 0.36088 0.36318 0.37826 Eigenvalues --- 0.39667 0.39833 0.40733 0.42575 0.42860 Eigenvalues --- 0.43462 0.44498 0.46105 0.46148 0.46762 Eigenvalues --- 0.47246 0.47297 0.47497 0.47810 0.48121 Eigenvalues --- 0.48472 0.48995 0.50414 0.52060 0.52443 Eigenvalues --- 0.53160 0.53975 0.55660 0.59772 0.63074 Eigenvalues --- 0.66026 0.98096 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.03195382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35042 0.64958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28147 -0.00000 -0.00000 0.00000 -0.00000 3.28147 R2 3.24899 -0.00000 0.00000 -0.00000 0.00000 3.24899 R3 2.56675 0.00000 0.00000 -0.00000 0.00000 2.56675 R4 2.53936 -0.00000 -0.00000 0.00000 -0.00000 2.53936 R5 2.65467 -0.00000 -0.00000 0.00000 -0.00000 2.65467 R6 1.84332 0.00000 0.00000 0.00000 0.00000 1.84332 R7 2.55509 -0.00000 -0.00000 0.00000 -0.00000 2.55509 R8 2.54216 0.00000 0.00000 -0.00000 0.00000 2.54216 R9 2.73407 -0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.48929 -0.00000 -0.00000 0.00000 0.00000 2.48929 R11 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R12 2.48933 -0.00000 -0.00000 0.00000 -0.00000 2.48933 R13 2.45597 0.00000 0.00000 -0.00000 0.00000 2.45597 R14 2.61058 0.00000 -0.00000 0.00000 -0.00000 2.61058 R15 2.18635 0.00000 0.00000 0.00000 0.00000 2.18635 R16 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R17 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R18 2.93293 0.00000 0.00000 0.00000 0.00000 2.93293 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05885 -0.00000 -0.00000 -0.00000 -0.00000 2.05885 R21 2.95475 -0.00000 0.00000 -0.00000 0.00000 2.95475 R22 2.88268 -0.00000 -0.00000 -0.00000 -0.00000 2.88268 R23 2.90086 -0.00000 -0.00000 0.00000 -0.00000 2.90086 R24 2.84726 0.00000 -0.00000 0.00000 -0.00000 2.84726 R25 2.06378 -0.00000 -0.00000 0.00000 -0.00000 2.06378 R26 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06181 R27 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R28 2.06218 -0.00000 -0.00000 0.00000 -0.00000 2.06218 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03932 0.00000 0.00000 -0.00000 0.00000 2.03932 R31 2.78498 -0.00000 -0.00000 -0.00000 -0.00000 2.78498 R32 2.71103 -0.00000 -0.00000 0.00000 -0.00000 2.71103 R33 2.64301 -0.00000 -0.00000 0.00000 -0.00000 2.64301 R34 2.64139 -0.00000 -0.00000 0.00000 -0.00000 2.64139 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R37 2.64149 -0.00000 -0.00000 0.00000 -0.00000 2.64149 R38 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R39 2.63986 -0.00000 -0.00000 0.00000 0.00000 2.63986 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 R42 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R43 2.63118 0.00000 -0.00000 0.00000 -0.00000 2.63118 R44 2.63158 -0.00000 -0.00000 0.00000 -0.00000 2.63158 R45 2.61524 0.00000 0.00000 0.00000 0.00000 2.61525 R46 2.04338 0.00000 0.00000 0.00000 0.00000 2.04338 R47 2.61391 -0.00000 0.00000 -0.00000 0.00000 2.61391 R48 2.62493 -0.00000 -0.00000 -0.00000 -0.00000 2.62493 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 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-0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D116 3.14062 -0.00000 0.00000 -0.00000 0.00000 3.14062 D117 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D118 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D119 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D120 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13851 D122 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.225200D-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) 1.7365 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7193 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3583 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3438 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4048 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9754 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3521 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3453 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4468 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3173 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3173 -DE/DX = 0.0 ! ! R13 R(8,16) 1.2996 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3815 -DE/DX = 0.0 ! ! R15 R(9,19) 1.157 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.552 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0901 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0895 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5636 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5254 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5351 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0911 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0913 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0792 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4346 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3986 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3978 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0841 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3978 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.397 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3846 -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) 1.3924 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3926 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3839 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3832 -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) 1.382 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4686 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0755 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4158 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7767 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7799 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5576 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4206 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3904 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0567 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7018 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2401 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5491 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9347 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5149 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7406 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.972 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.1921 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2685 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7869 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7351 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8941 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2651 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9866 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.6303 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5992 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.429 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4945 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7814 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8619 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3508 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0148 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2554 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0987 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4708 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7558 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6941 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.532 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2253 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6153 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4959 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8692 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4885 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9545 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.543 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0327 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.515 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4471 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0929 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9617 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9452 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7796 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1517 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.06 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.779 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3666 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8523 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9543 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1045 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9409 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8303 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8495 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3201 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7219 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3179 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9591 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.595 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3622 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.035 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8624 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7064 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4309 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5988 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8473 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5539 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.184 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1481 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6678 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.11 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6828 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2072 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.114 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6311 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2546 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9208 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1073 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0269 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4203 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4075 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3393 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.3724 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5888 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.7104 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1213 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.3869 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1921 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7892 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.2531 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.1498 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.4911 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.7375 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.7691 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.3803 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.391 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.3595 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0158 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5782 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0946 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6817 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1681 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7474 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3615 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7842 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6946 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9142 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.6192 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.9615 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.6808 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.6625 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.9953 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.3624 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.5533 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.789 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.1466 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.8049 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.2238 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.4616 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.0765 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.8948 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.4198 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2198 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.7516 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.4369 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9191 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.871 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.1889 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7631 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9358 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1123 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.236 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.2959 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.8045 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.6149 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.445 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3446 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.2082 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.7319 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.1677 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.3555 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.358 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.37 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.9164 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.2802 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.4333 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8557 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9259 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2298 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0954 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.0824 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7907 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0315 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1635 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9178 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6605 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2582 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3421 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2759 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4839 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8981 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3726 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8425 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5577 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9121 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9284 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0989 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4558 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3737 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.898 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0486 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2728 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8779 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0227 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6383 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8259 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2104 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0469 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7499 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0408 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.756 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.8061 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0024 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.7933 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0152 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9672 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0408 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2375 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7545 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) 179.9957 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.048 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0124 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.944 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0139 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9678 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9696 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0766 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8235 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0124 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2215 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973656 7.928279 6.666319 2 9 0 -2.012113 10.806893 2.820638 3 9 0 2.347905 9.408310 -0.072988 4 8 0 1.087448 8.426209 4.446915 5 7 0 1.127631 11.186065 5.097248 6 7 0 2.117674 10.906726 5.974718 7 7 0 2.737476 12.579333 4.591065 8 7 0 -0.487023 7.382630 6.488853 9 7 0 3.761087 4.252818 12.000359 10 6 0 3.055655 11.765392 5.631072 11 6 0 1.519837 12.182345 4.282811 12 6 0 -0.105017 10.428598 5.106131 13 6 0 -0.056475 9.192655 4.168626 14 6 0 -1.346591 8.331830 4.367068 15 6 0 -1.353568 7.107247 3.441441 16 6 0 -1.470732 7.876743 5.798026 17 6 0 -2.190370 7.236002 8.031303 18 6 0 -0.870756 7.018998 7.765157 19 6 0 2.981817 4.724039 11.286736 20 6 0 0.123773 6.437855 8.684459 21 6 0 -0.112314 6.381012 10.061837 22 6 0 0.818445 5.818454 10.917097 23 6 0 2.013415 5.306791 10.403158 24 6 0 2.264289 5.366970 9.030232 25 6 0 1.324787 5.928705 8.182393 26 6 0 0.058013 9.654066 2.719148 27 6 0 1.168238 9.311352 1.951939 28 6 0 1.265844 9.754676 0.644578 29 6 0 0.293957 10.539133 0.050132 30 6 0 -0.818770 10.888943 0.804418 31 6 0 -0.913276 10.444072 2.109442 32 1 0 4.001446 11.812009 6.152017 33 1 0 0.892625 12.581561 3.498826 34 1 0 0.947403 8.008153 5.317032 35 1 0 -2.208160 8.960438 4.132026 36 1 0 -2.740297 7.011966 8.932400 37 1 0 -1.024622 6.795543 10.475504 38 1 0 0.629739 5.780211 11.983583 39 1 0 3.192162 4.971596 8.633582 40 1 0 1.514542 5.971128 7.117160 41 1 0 1.950672 8.702553 2.383670 42 1 0 0.410659 10.865250 -0.976107 43 1 0 -1.614021 11.500593 0.395483 44 1 0 -0.926962 11.085925 4.822163 45 1 0 -0.255349 10.104998 6.135543 46 1 0 -0.463379 6.500807 3.615252 47 1 0 -2.237255 6.493078 3.627234 48 1 0 -1.365192 7.414062 2.394265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899004 0.000000 3 F 8.713653 5.416536 0.000000 4 O 4.654703 4.233167 4.794037 0.000000 5 N 5.467697 3.896758 5.601859 2.835728 0.000000 6 N 5.938948 5.197434 6.234822 3.090066 1.352098 7 N 7.652190 5.369781 5.653365 4.471220 2.188382 8 N 2.551974 5.244738 7.429532 2.781641 4.360022 9 N 9.344397 12.670951 13.203859 9.034382 10.132026 10 C 7.221341 5.873630 6.212330 4.052926 2.082754 11 C 6.630963 4.062571 5.230100 3.784500 1.345253 12 C 4.112770 3.000599 5.820746 2.422004 1.446810 13 C 4.043150 2.871821 4.880455 1.404793 2.497625 14 C 2.845479 2.993376 5.875560 2.437176 3.847284 15 C 3.701164 3.808734 5.598839 2.951135 5.053197 16 C 1.736482 4.212328 7.169134 2.944775 4.265465 17 C 1.719293 6.319341 9.539099 5.000853 5.934713 18 C 2.540950 6.332386 8.803698 4.101895 5.336266 19 C 8.190426 11.559207 12.303966 8.004865 9.138137 20 C 3.986015 7.618063 9.511216 4.779017 6.035007 21 C 4.702219 8.696702 10.859645 6.095048 7.019483 22 C 6.074579 9.922158 11.662259 6.981118 7.923225 23 C 6.760698 10.195616 11.255397 6.787121 7.968886 24 C 6.291618 9.297280 9.960323 5.634776 7.114929 25 C 4.977288 7.979977 9.016969 4.499740 6.098920 26 C 5.267781 2.371652 3.619395 2.356384 3.024312 27 C 6.426006 3.620209 2.345494 2.648567 3.661853 28 C 7.587519 4.072763 1.343773 4.031676 4.679129 29 C 7.827374 3.614603 2.347897 4.942244 5.156250 30 C 6.911653 2.344342 3.604156 4.792338 4.722833 31 C 5.598170 1.358265 4.058460 3.679462 3.693622 32 H 7.999995 6.947750 6.874784 4.781464 3.124604 33 H 6.828922 3.470863 4.994519 4.266588 2.134851 34 H 4.147488 4.777412 5.742313 0.975443 3.190598 35 H 2.841474 2.273229 6.216145 3.353444 4.124630 36 H 2.455445 7.230861 10.617404 6.063934 6.862387 37 H 4.426253 8.698450 11.378540 6.592708 7.268735 38 H 6.772884 10.779911 12.707325 8.000761 8.768852 39 H 7.115435 9.742971 9.808239 5.821715 7.442283 40 H 4.917074 7.367633 8.012923 3.652403 5.605828 41 H 6.571879 4.508087 2.586707 2.253553 3.769448 42 H 8.859236 4.504276 2.586739 5.984657 6.123937 43 H 7.343937 2.553639 4.504883 5.758807 5.451805 44 H 4.190536 2.293799 6.123859 3.357491 2.075344 45 H 3.522645 3.816736 6.768172 2.733660 2.039460 46 H 4.200973 4.644606 5.473573 2.608429 5.165198 47 H 3.440657 4.394346 6.573728 3.932241 5.958819 48 H 4.593693 3.480173 4.883795 3.354588 5.267665 6 7 8 9 10 6 N 0.000000 7 N 2.257491 0.000000 8 N 4.412260 6.403492 0.000000 9 N 9.125988 11.192688 7.630129 0.000000 10 C 1.317273 1.358438 5.700435 9.874423 0.000000 11 C 2.201627 1.317294 5.650785 11.289869 2.085760 12 C 2.433805 3.601489 3.366864 10.030823 3.471661 13 C 3.305591 4.410692 2.974057 10.015578 4.294541 14 C 4.606056 5.896698 2.478267 10.049569 5.724231 15 C 5.736118 6.928347 3.180165 10.371236 6.777466 16 C 4.699859 6.424961 1.299644 8.886715 5.969728 17 C 6.021877 8.041772 2.302617 7.750654 7.334662 18 C 5.220231 7.349253 1.381460 6.858765 6.519147 19 C 8.196945 10.324600 6.490042 1.156965 9.031758 20 C 5.593670 7.829755 2.467054 5.385131 6.804539 21 C 6.493033 8.744703 3.729593 4.826003 7.658933 22 C 7.211492 9.455731 4.874448 3.504827 8.265182 23 C 7.140113 9.337802 5.087542 2.591576 8.097690 24 C 6.328235 8.482234 4.253376 3.507620 7.288371 25 C 5.503017 7.689225 2.874827 4.829184 6.600913 26 C 4.050937 4.386431 4.434767 11.359010 4.682185 27 C 4.430507 4.484104 5.200331 11.544798 4.808396 28 C 5.519350 5.071405 6.546350 12.862754 5.666703 29 C 6.209814 5.545563 7.213222 13.940828 6.346462 30 C 5.946008 5.462874 6.687083 13.797186 6.251073 31 C 4.933666 4.903649 5.360350 12.570264 5.468105 32 H 2.097515 2.150112 6.314999 9.560452 1.080776 33 H 3.230457 2.143936 6.154069 12.242225 3.145044 34 H 3.194341 4.962568 1.954999 8.166163 4.319745 35 H 5.088849 6.145439 3.317592 10.940944 6.150012 36 H 6.893251 8.935813 3.344481 7.700212 8.190658 37 H 6.858055 9.068199 4.065350 5.629711 8.050875 38 H 8.037510 10.262551 5.831549 3.484042 9.058800 39 H 6.591650 8.627070 4.893808 3.489342 7.428954 40 H 5.101869 7.179491 2.528511 5.643154 6.177133 41 H 4.216859 4.530020 4.953492 10.749812 4.598651 42 H 7.157484 6.272603 8.286138 14.944507 7.173637 43 H 6.738403 6.140204 7.440221 14.700176 7.020497 44 H 3.260414 3.963809 4.084825 10.963377 4.120346 45 H 2.509954 4.179084 2.754957 9.207379 3.738201 46 H 5.625036 6.938743 3.005952 9.654511 6.645523 47 H 6.629960 7.919559 3.470371 10.540782 7.734827 48 H 6.094974 6.952542 4.187818 11.337956 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.528563 0.000000 13 C 3.381722 1.552040 0.000000 14 C 4.801038 2.546400 1.563584 0.000000 15 C 5.892451 3.919368 2.561283 1.535070 0.000000 16 C 5.456884 2.975880 2.527190 1.506704 2.481802 17 C 7.230708 4.806038 4.827243 3.916558 4.667296 18 C 6.670968 4.391145 4.280522 3.673820 4.351484 19 C 10.335312 8.959377 8.936847 8.923737 9.274907 20 C 7.370390 5.364961 5.292840 4.938519 5.488156 21 C 8.349642 6.398596 6.529808 6.144878 6.774789 22 C 9.219805 7.474861 7.595563 7.342161 7.890758 23 C 9.218216 7.666757 7.632415 7.541543 7.940007 24 C 8.339157 6.828782 6.607346 6.601056 6.881281 25 C 7.372435 5.635314 5.354585 5.240990 5.571281 26 C 3.312727 2.514790 1.525449 2.537097 3.000093 27 C 3.714725 3.580272 2.535293 3.621695 3.665542 28 C 4.381190 4.715813 3.805695 4.765106 4.657536 29 C 4.703031 5.072921 4.347160 5.118547 5.098349 30 C 4.386478 4.384757 3.844006 4.417000 4.641241 31 C 3.696642 3.103815 2.557419 3.121891 3.619735 32 H 3.128812 4.457661 5.221262 6.625646 7.626151 33 H 1.080463 2.866002 3.582472 4.881408 5.917499 34 H 4.338337 2.647758 1.931231 2.503918 3.102247 35 H 4.929642 2.743644 2.164488 1.092105 2.154426 36 H 8.154767 5.767010 5.886581 4.952445 5.664161 37 H 8.593099 6.547895 6.816169 6.306887 7.048645 38 H 10.053929 8.333470 8.555070 8.272118 8.869201 39 H 8.586080 7.286507 6.950310 7.077754 7.223780 40 H 6.827355 5.151335 4.641140 4.617575 4.798721 41 H 3.987644 3.823204 2.730368 3.865649 3.818623 42 H 5.533645 6.119657 5.429923 6.168927 6.062162 43 H 5.039560 5.061271 4.689257 5.087834 5.352306 44 H 2.734934 1.090096 2.183880 2.822806 4.232997 45 H 3.301404 1.089498 2.177311 2.731746 4.177413 46 H 6.054639 4.216478 2.778100 2.167473 1.091062 47 H 6.849326 4.714010 3.512352 2.172935 1.092074 48 H 5.884430 4.246138 2.832753 2.175913 1.091260 16 17 18 19 20 16 C 0.000000 17 C 2.432274 0.000000 18 C 2.228296 1.363564 0.000000 19 C 7.738907 6.607520 5.701813 0.000000 20 C 3.597824 2.533557 1.473747 4.228171 0.000000 21 C 4.718326 3.028596 2.501399 3.717470 1.398620 22 C 5.973423 4.403433 3.772192 2.452458 2.418864 23 C 6.320694 5.198015 4.267217 1.434613 2.793560 24 C 5.540442 4.933065 3.762727 2.453573 2.418297 25 C 4.158724 3.753423 2.486611 3.719397 1.397762 26 C 3.869810 6.254699 5.767877 10.308121 6.777409 27 C 4.880026 7.248862 6.573118 10.557980 7.394235 28 C 6.129723 8.535388 7.921593 11.895689 8.771847 29 C 6.575769 8.987862 8.559762 12.934496 9.560389 30 C 5.868093 8.212986 7.964362 12.740859 9.099209 31 C 4.528530 6.855007 6.612114 11.494053 7.768918 32 H 6.749545 7.925285 7.022359 8.811600 7.094444 33 H 5.745179 7.656579 7.228637 11.258637 8.076325 34 H 2.469008 4.220084 3.205845 7.110669 3.805754 35 H 2.119846 4.263609 4.330990 9.801674 5.703155 36 H 3.490549 1.079160 2.204016 6.596976 2.931548 37 H 4.821494 2.743554 2.723892 4.582661 2.157451 38 H 6.860652 5.068812 4.645557 2.670836 3.401870 39 H 6.182463 5.870429 4.631773 2.672968 3.401106 40 H 3.779331 4.020191 2.684693 4.592765 2.146741 41 H 4.903651 7.155052 6.305174 9.805938 6.940198 42 H 7.639351 10.053369 9.635630 13.953589 10.630647 43 H 6.506941 8.764968 8.657322 13.625814 9.867033 44 H 3.398064 5.168819 5.020385 9.876378 6.133997 45 H 2.560506 3.945802 3.543693 8.122115 4.482035 46 H 2.769921 4.798387 4.201927 8.595228 5.103486 47 H 2.685968 4.466538 4.389341 9.435899 5.581489 48 H 3.436685 5.699897 5.408052 10.257132 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406070 1.397814 0.000000 24 C 2.782217 2.419620 1.396956 0.000000 25 C 2.408765 2.783369 2.406819 1.384572 0.000000 26 C 8.040956 9.082761 9.042477 7.942079 6.732762 27 C 8.717634 9.627915 9.390097 8.176900 7.091217 28 C 10.097806 11.009934 10.750461 9.516724 8.453413 29 C 10.848468 11.859630 11.726853 10.548728 9.404910 30 C 10.320868 11.430512 11.459384 10.376003 9.145125 31 C 8.966080 10.098019 10.185425 9.152661 7.891654 32 H 7.855281 8.292175 8.021366 7.269137 6.774968 33 H 9.084592 10.038718 10.091988 9.193923 8.147579 34 H 5.126769 6.014328 5.856826 4.743194 3.560452 35 H 6.797695 8.066572 8.396304 7.543754 6.170785 36 H 2.929168 4.245956 5.260088 5.268914 4.273274 37 H 1.084096 2.132277 3.383975 3.866079 3.395510 38 H 2.145859 1.083728 2.153237 3.400707 3.867064 39 H 3.865996 3.400903 2.152487 1.083790 2.146327 40 H 3.389068 3.866184 3.389395 2.141721 1.082834 41 H 8.282494 9.078510 8.709037 7.443202 6.458417 42 H 11.925522 12.926126 12.765302 11.566928 10.444291 43 H 11.040997 12.202784 12.315641 11.279250 10.015912 44 H 7.089008 8.242628 8.555215 7.784495 6.554268 45 H 5.413346 6.510818 6.810478 6.097270 4.912010 46 H 6.457248 7.444838 7.323649 6.168286 4.937977 47 H 6.777319 7.933128 8.086323 7.122106 5.810003 48 H 7.837637 8.941639 8.944157 7.835801 6.553221 26 27 28 29 30 26 C 0.000000 27 C 1.392358 0.000000 28 C 2.402669 1.383928 0.000000 29 C 2.821819 2.426662 1.383223 0.000000 30 C 2.441282 2.784564 2.378598 1.389056 0.000000 31 C 1.392571 2.374987 2.714711 2.388976 1.382001 32 H 5.656144 5.649868 6.484445 7.252496 7.258329 33 H 3.142404 3.628097 4.034514 4.052581 3.612986 34 H 3.201413 3.615376 4.998357 5.879889 5.637553 35 H 2.759146 4.034350 4.986162 5.041302 4.089316 36 H 7.308606 8.324100 9.605187 10.027078 9.208002 37 H 8.336924 9.153638 10.519021 11.155335 10.503723 38 H 10.058001 10.648606 12.032209 12.851745 12.376229 39 H 8.168779 8.220347 9.508561 10.633564 10.601810 40 H 5.918447 6.160887 7.501427 8.502905 8.335463 41 H 2.144780 1.081309 2.144853 3.400461 3.865766 42 H 3.904642 3.400291 2.142740 1.083114 2.163868 43 H 3.406579 3.867337 3.376966 2.164267 1.083406 44 H 2.728199 3.972047 4.902330 4.955997 4.024026 45 H 3.460244 4.489879 5.708542 6.125556 5.417832 46 H 3.319321 3.650746 4.733157 5.439827 5.223296 47 H 4.010576 4.727225 5.639677 5.964332 5.413318 48 H 2.673702 3.195877 3.932204 4.244267 3.860179 31 32 33 34 35 31 C 0.000000 32 H 6.509082 0.000000 33 H 3.124184 4.158894 0.000000 34 H 4.436717 4.949111 4.921883 0.000000 35 H 2.822896 7.125378 4.809193 3.502665 0.000000 36 H 7.853032 8.730523 8.587329 5.259506 5.208003 37 H 9.127713 8.313773 9.264333 5.654125 6.806411 38 H 11.028652 9.042022 10.877434 7.036159 8.933894 39 H 9.453413 7.321499 9.463886 5.025846 8.083213 40 H 7.139941 6.421221 7.561543 2.776973 5.630764 41 H 3.363077 5.298569 4.172498 3.177004 4.518754 42 H 3.383904 8.037428 4.816953 6.932149 6.048102 43 H 2.131885 8.047865 4.133099 6.555888 4.557098 44 H 2.787655 5.156056 2.701675 3.637419 2.575937 45 H 4.093572 4.586334 3.795192 2.552123 3.022841 46 H 4.244904 7.387740 6.231201 2.675528 3.059592 47 H 4.434745 8.578283 6.847062 3.910615 2.518636 48 H 3.076737 7.890719 5.746376 3.774070 2.474205 36 37 38 39 40 36 H 0.000000 37 H 2.317660 0.000000 38 H 4.709998 2.458071 0.000000 39 H 6.280643 4.949821 4.294460 0.000000 40 H 4.741528 4.290161 4.949889 2.472450 0.000000 41 H 8.230986 8.829883 10.121427 7.383951 5.482410 42 H 11.088499 12.237725 13.923332 11.611116 9.522182 43 H 9.710572 11.139645 13.116451 11.558264 9.248990 44 H 6.064599 7.097688 9.047643 8.299344 6.114662 45 H 4.854299 5.511763 7.327123 6.669134 4.602712 46 H 5.806694 6.889479 8.470132 6.394146 4.056610 47 H 5.354165 6.961377 8.863205 7.540358 5.150533 48 H 6.693266 8.112027 9.929967 8.103345 5.716701 41 42 43 44 45 41 H 0.000000 42 H 4.282172 0.000000 43 H 4.948631 2.526708 0.000000 44 H 4.461781 5.954650 4.498833 0.000000 45 H 4.572738 7.183112 6.061514 1.771510 0.000000 46 H 3.491721 6.394754 6.057124 4.763911 4.402878 47 H 4.895606 6.878814 5.992315 4.923308 4.823435 48 H 3.557425 5.140404 4.555961 4.423722 4.740258 46 47 48 46 H 0.000000 47 H 1.773933 0.000000 48 H 1.771472 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307472 0.0724189 0.0654055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00986 -24.80067 -24.78370 -19.22321 -14.49561 Alpha occ. eigenvalues -- -14.43529 -14.42773 -14.41406 -14.39475 -10.35961 Alpha occ. eigenvalues -- -10.35445 -10.35380 -10.34948 -10.32553 -10.32344 Alpha occ. eigenvalues -- -10.31460 -10.31326 -10.31230 -10.30960 -10.30238 Alpha occ. eigenvalues -- -10.30192 -10.29828 -10.29448 -10.29359 -10.29235 Alpha occ. eigenvalues -- -10.28784 -10.28749 -10.28455 -10.28357 -10.27904 Alpha occ. eigenvalues -- -10.26251 -8.07239 -6.03726 -6.03335 -6.03044 Alpha occ. eigenvalues -- -1.31651 -1.30408 -1.16477 -1.12167 -1.07746 Alpha occ. eigenvalues -- -0.99626 -0.98657 -0.96918 -0.96812 -0.92755 Alpha occ. eigenvalues -- -0.91419 -0.90558 -0.88764 -0.86452 -0.85379 Alpha occ. eigenvalues -- -0.84181 -0.82442 -0.81886 -0.75671 -0.74346 Alpha occ. eigenvalues -- -0.72932 -0.71385 -0.70930 -0.69881 -0.68377 Alpha occ. eigenvalues -- -0.67324 -0.66815 -0.64088 -0.63953 -0.62117 Alpha occ. eigenvalues -- -0.61300 -0.60941 -0.59911 -0.59128 -0.57633 Alpha occ. eigenvalues -- -0.56452 -0.55779 -0.55360 -0.54523 -0.53815 Alpha occ. eigenvalues -- -0.53462 -0.53378 -0.52266 -0.51659 -0.51443 Alpha occ. eigenvalues -- -0.51003 -0.50702 -0.50187 -0.49690 -0.49513 Alpha occ. eigenvalues -- -0.48396 -0.47980 -0.47606 -0.46921 -0.45487 Alpha occ. eigenvalues -- -0.45378 -0.44921 -0.44596 -0.44038 -0.43511 Alpha occ. eigenvalues -- -0.43011 -0.42868 -0.42052 -0.41532 -0.40880 Alpha occ. eigenvalues -- -0.40005 -0.39273 -0.36680 -0.36478 -0.35231 Alpha occ. eigenvalues -- -0.34934 -0.34546 -0.34060 -0.33173 -0.32526 Alpha occ. eigenvalues -- -0.31735 -0.30185 -0.29033 Alpha virt. eigenvalues -- -0.02489 0.00768 0.02123 0.02751 0.04206 Alpha virt. eigenvalues -- 0.05172 0.06275 0.08303 0.09000 0.11317 Alpha virt. eigenvalues -- 0.12210 0.13011 0.14261 0.14792 0.15498 Alpha virt. eigenvalues -- 0.16032 0.16876 0.17572 0.17935 0.18461 Alpha virt. eigenvalues -- 0.19479 0.19865 0.20147 0.20511 0.21022 Alpha virt. eigenvalues -- 0.21410 0.21816 0.22100 0.22489 0.22755 Alpha virt. eigenvalues -- 0.23521 0.23874 0.24730 0.25243 0.25990 Alpha virt. eigenvalues -- 0.27089 0.27583 0.28181 0.28666 0.29756 Alpha virt. eigenvalues -- 0.30246 0.30976 0.31540 0.32160 0.33043 Alpha virt. eigenvalues -- 0.33758 0.34690 0.35349 0.36218 0.37160 Alpha virt. eigenvalues -- 0.37676 0.38218 0.39063 0.39876 0.41015 Alpha virt. eigenvalues -- 0.41714 0.43373 0.44158 0.45227 0.45807 Alpha virt. eigenvalues -- 0.48569 0.48900 0.49526 0.51903 0.52622 Alpha virt. eigenvalues -- 0.53811 0.54362 0.54734 0.55569 0.56221 Alpha virt. eigenvalues -- 0.56882 0.57612 0.57936 0.58218 0.59104 Alpha virt. eigenvalues -- 0.59227 0.59747 0.60124 0.61033 0.61347 Alpha virt. eigenvalues -- 0.61789 0.62170 0.62704 0.63170 0.63375 Alpha virt. eigenvalues -- 0.63651 0.63978 0.64156 0.64822 0.65193 Alpha virt. eigenvalues -- 0.65306 0.65511 0.66073 0.67255 0.67563 Alpha virt. eigenvalues -- 0.68592 0.68966 0.70068 0.70295 0.70983 Alpha virt. eigenvalues -- 0.71740 0.71858 0.72236 0.73531 0.73740 Alpha virt. eigenvalues -- 0.75247 0.75649 0.75850 0.76758 0.77739 Alpha virt. eigenvalues -- 0.78127 0.78772 0.79305 0.80414 0.81870 Alpha virt. eigenvalues -- 0.81902 0.82557 0.83505 0.83593 0.84099 Alpha virt. eigenvalues -- 0.84429 0.84798 0.85257 0.85703 0.86784 Alpha virt. eigenvalues -- 0.86979 0.87153 0.87639 0.88069 0.88704 Alpha virt. eigenvalues -- 0.89088 0.89587 0.89940 0.90354 0.91130 Alpha virt. eigenvalues -- 0.91751 0.92436 0.92929 0.93296 0.93840 Alpha virt. eigenvalues -- 0.94138 0.94408 0.95295 0.95984 0.96950 Alpha virt. eigenvalues -- 0.97660 0.97804 0.99028 0.99669 0.99761 Alpha virt. eigenvalues -- 1.00869 1.01691 1.01914 1.03252 1.03884 Alpha virt. eigenvalues -- 1.05533 1.06051 1.07129 1.07392 1.07601 Alpha virt. eigenvalues -- 1.08647 1.10404 1.12285 1.14270 1.15580 Alpha virt. eigenvalues -- 1.16105 1.16488 1.16896 1.17619 1.18606 Alpha virt. eigenvalues -- 1.19504 1.20773 1.22197 1.23102 1.23561 Alpha virt. eigenvalues -- 1.24918 1.25844 1.26475 1.26675 1.28249 Alpha virt. eigenvalues -- 1.28780 1.29372 1.30539 1.32710 1.33397 Alpha virt. eigenvalues -- 1.33918 1.34762 1.35271 1.36678 1.38068 Alpha virt. eigenvalues -- 1.39378 1.40173 1.40695 1.41604 1.42329 Alpha virt. eigenvalues -- 1.42918 1.43503 1.44003 1.44520 1.44780 Alpha virt. eigenvalues -- 1.44904 1.45843 1.46693 1.46931 1.48879 Alpha virt. eigenvalues -- 1.49413 1.49689 1.50251 1.51764 1.52949 Alpha virt. eigenvalues -- 1.53462 1.54747 1.55716 1.56798 1.57336 Alpha virt. eigenvalues -- 1.57883 1.58748 1.59424 1.60023 1.60956 Alpha virt. eigenvalues -- 1.61876 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34 H -0.000000 0.000049 0.002529 -0.000019 -0.000045 -0.000031 35 H 0.000002 0.000948 0.000137 0.004942 -0.003203 -0.003415 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 0.000067 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000066 0.000003 0.000003 42 H -0.005529 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.562750 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.564577 -0.022055 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.022055 0.550019 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.562414 -0.027569 -0.025545 47 H -0.000000 -0.000001 -0.000003 -0.027569 0.584843 -0.027274 48 H -0.000000 -0.000006 -0.000004 -0.025545 -0.027274 0.570861 Mulliken charges: 1 1 S 0.274469 2 F -0.299467 3 F -0.295454 4 O -0.588494 5 N -0.259243 6 N -0.279548 7 N -0.480074 8 N -0.507134 9 N -0.472569 10 C 0.202599 11 C 0.272115 12 C -0.071139 13 C 0.271452 14 C -0.125437 15 C -0.307499 16 C 0.087791 17 C -0.344867 18 C 0.259561 19 C 0.226147 20 C 0.097950 21 C -0.131141 22 C -0.091233 23 C 0.086766 24 C -0.087262 25 C -0.119978 26 C -0.012758 27 C -0.157493 28 C 0.348581 29 C -0.144761 30 C -0.137687 31 C 0.299758 32 H 0.124936 33 H 0.144558 34 H 0.339521 35 H 0.128123 36 H 0.163802 37 H 0.114266 38 H 0.132694 39 H 0.134289 40 H 0.130228 41 H 0.147953 42 H 0.129327 43 H 0.129812 44 H 0.142977 45 H 0.149838 46 H 0.132198 47 H 0.116869 48 H 0.124656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274469 2 F -0.299467 3 F -0.295454 4 O -0.248973 5 N -0.259243 6 N -0.279548 7 N -0.480074 8 N -0.507134 9 N -0.472569 10 C 0.327535 11 C 0.416674 12 C 0.221676 13 C 0.271452 14 C 0.002687 15 C 0.066223 16 C 0.087791 17 C -0.181066 18 C 0.259561 19 C 0.226147 20 C 0.097950 21 C -0.016875 22 C 0.041461 23 C 0.086766 24 C 0.047027 25 C 0.010251 26 C -0.012758 27 C -0.009540 28 C 0.348581 29 C -0.015435 30 C -0.007875 31 C 0.299758 Electronic spatial extent (au): = 99901.8000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6142 Y= 0.3727 Z= -2.7326 Tot= 10.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6336 YY= -196.5197 ZZ= -224.3737 XY= -78.7491 XZ= -73.5354 YZ= -7.6427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8754 YY= 9.9893 ZZ= -17.8647 XY= -78.7491 XZ= -73.5354 YZ= -7.6427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.0006 YYY= -5061.3201 ZZZ= -3770.9386 XYY= -832.4915 XXY= -1662.1757 XXZ= -1187.6952 XZZ= -843.1767 YZZ= -1548.1892 YYZ= -1204.7264 XYZ= -454.3756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.8443 YYYY= -92479.6498 ZZZZ= -57045.3534 XXXY= -2039.6332 XXXZ= -2621.2009 YYYX= -9969.5601 YYYZ= -26940.7509 ZZZX= -10771.5844 ZZZY= -23631.8208 XXYY= -15971.1218 XXZZ= -10569.8552 YYZZ= -21647.9947 XXYZ= -8349.1511 YYXZ= -4121.1023 ZZXY= -4517.3531 N-N= 3.121499250075D+03 E-N=-1.044342490399D+04 KE= 1.781611249196D+03 FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 12 04:00:28 2024. Job cpu time: 2 days 10 hours 15 minutes 30.4 seconds. Elapsed time: 0 days 14 hours 35 minutes 12.0 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1